5R2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C06 | sing | 1.53Å | 1.59Å | |
| C10 | N09 | sing | 1.46Å | 1.30Å | |
| C13 | C11 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | N36 | sing | 1.47Å | 1.37Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C20 | C21 | sing | 1.51Å | 1.48Å | |
| C20 | C19 | doub | 1.31Å | 1.37Å | |
| C21 | C22 | sing | 1.53Å | 1.47Å | |
| C21 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C01 | C02 | sing | 1.53Å | 1.46Å | |
| C02 | C03 | sing | 1.51Å | 1.49Å | |
| C03 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
| C03 | N53 | sing | 1.31Å | 1.31Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.37Å | |
| C04 | N44 | sing | 1.32Å | 1.29Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.40Å | |
| C06 | C07 | sing | 1.54Å | 1.29Å | |
| C07 | C08 | sing | 1.53Å | 1.56Å | |
| C08 | N09 | sing | 1.46Å | 1.56Å | |
| C08 | C25 | sing | 1.51Å | 1.57Å | |
| N09 | C11 | sing | 1.35Å | 1.44Å | |
| C11 | O12 | doub | 1.21Å | 1.14Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C23 | N24 | sing | 1.46Å | 1.44Å | |
| C23 | C27 | sing | 1.51Å | 1.57Å | |
| N24 | C25 | sing | 1.35Å | 1.41Å | |
| C25 | O26 | doub | 1.21Å | 1.19Å | |
| C27 | O28 | doub | 1.21Å | 1.14Å | |
| C27 | N29 | sing | 1.35Å | 1.41Å | |
| N29 | S30 | sing | 1.66Å | 1.55Å | |
| S30 | O31 | doub | 1.42Å | 1.30Å | |
| S30 | O32 | doub | 1.42Å | 1.31Å | |
| S30 | C33 | sing | 1.81Å | 1.80Å | |
| C33 | C34 | sing | 1.53Å | 1.50Å | |
| C33 | C35 | sing | 1.53Å | 1.49Å | |
| C34 | C35 | sing | 1.53Å | 1.47Å | |
| N36 | C37 | sing | 1.35Å | 1.38Å | |
| C37 | O38 | doub | 1.22Å | 1.17Å | |
| C37 | O39 | sing | 1.35Å | 1.38Å | |
| O39 | C40 | sing | 1.45Å | 1.40Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C40 | C42 | sing | 1.53Å | 1.52Å | |
| C40 | C43 | sing | 1.53Å | 1.52Å | |
| N44 | C45 | doub | 1.34Å | 1.36Å | Aromatic |
| C45 | C46 | sing | 1.40Å | 1.40Å | Aromatic |
| C45 | C52 | sing | 1.42Å | 1.35Å | Aromatic |
| C46 | C47 | doub | 1.37Å | 1.40Å | Aromatic |
| C47 | O48 | sing | 1.36Å | 1.38Å | |
| C47 | C50 | sing | 1.40Å | 1.39Å | Aromatic |
| O48 | C49 | sing | 1.43Å | 1.38Å | |
| C50 | C51 | doub | 1.36Å | 1.38Å | Aromatic |
| C51 | C52 | sing | 1.41Å | 1.40Å | Aromatic |
| C52 | N53 | doub | 1.34Å | 1.33Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| N36 | H361 | sing | 0.97Å | 1.00Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H423 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.08Å | 1.08Å | |
| C51 | H511 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C10 | N09 | 106.1° | 107.9° |
| C10 | C06 | O05 | 106.6° | 110.2° |
| C10 | C06 | C07 | 104.9° | 106.0° |
| C06 | C10 | H101 | 110.3° | 109.7° |
| C06 | C10 | H102 | 110.3° | 109.7° |
| C10 | C06 | H061 | 108.2° | 110.2° |
| C10 | N09 | C08 | 106.2° | 109.1° |
| C10 | N09 | C11 | 126.2° | 125.3° |
| N09 | C10 | H101 | 110.3° | 109.8° |
| N09 | C10 | H102 | 110.3° | 109.9° |
| C11 | C13 | C14 | 113.5° | 109.5° |
| C11 | C13 | N36 | 115.2° | 109.5° |
| C13 | C11 | N09 | 121.0° | 119.7° |
| C13 | C11 | O12 | 118.5° | 120.1° |
| C11 | C13 | H131 | 105.5° | 109.5° |
| C14 | C13 | N36 | 109.3° | 109.4° |
| C13 | C14 | C15 | 113.7° | 109.4° |
| C14 | C13 | H131 | 105.4° | 109.5° |
| C13 | C14 | H141 | 108.4° | 109.5° |
| C13 | C14 | H142 | 108.4° | 109.5° |
| C13 | N36 | C37 | 121.6° | 120.0° |
| N36 | C13 | H131 | 107.2° | 109.5° |
| C13 | N36 | H361 | 119.2° | 120.0° |
| C14 | C15 | C16 | 114.4° | 109.5° |
| C14 | C15 | H151 | 108.2° | 109.5° |
| C14 | C15 | H152 | 108.2° | 109.5° |
| C15 | C14 | H141 | 108.4° | 109.5° |
| C15 | C14 | H142 | 108.4° | 109.5° |
| C15 | C16 | C17 | 115.3° | 109.5° |
| C16 | C15 | H151 | 108.2° | 109.5° |
| C16 | C15 | H152 | 108.2° | 109.5° |
| C15 | C16 | H161 | 108.0° | 109.5° |
| C15 | C16 | H162 | 108.0° | 109.5° |
| C16 | C17 | C18 | 112.8° | 109.5° |
| C16 | C17 | H171 | 108.6° | 109.5° |
| C16 | C17 | H172 | 108.6° | 109.5° |
| C17 | C16 | H161 | 108.0° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.4° |
| C17 | C18 | C19 | 109.9° | 109.5° |
| C18 | C17 | H171 | 108.6° | 109.4° |
| C18 | C17 | H172 | 108.6° | 109.5° |
| C17 | C18 | H181 | 109.4° | 109.5° |
| C17 | C18 | H182 | 109.3° | 109.5° |
| C21 | C20 | C19 | 120.0° | 119.8° |
| C20 | C21 | C22 | 121.7° | 117.6° |
| C20 | C21 | C23 | 96.6° | 117.8° |
| C21 | C20 | H201 | 120.0° | 120.1° |
| C20 | C21 | H211 | 119.0° | 115.5° |
| C20 | C19 | C18 | 117.7° | 120.1° |
| C19 | C20 | H201 | 120.0° | 120.1° |
| C20 | C19 | H191 | 121.2° | 120.0° |
| C22 | C21 | C23 | 59.3° | 60.0° |
| C21 | C22 | C23 | 63.8° | 60.0° |
| C22 | C21 | H211 | 119.2° | 117.3° |
| C21 | C22 | H221 | 119.4° | 117.5° |
| C21 | C22 | H222 | 119.3° | 117.5° |
| C21 | C23 | C22 | 56.8° | 60.0° |
| C21 | C23 | N24 | 135.9° | 118.0° |
| C21 | C23 | C27 | 106.6° | 117.5° |
| C23 | C21 | H211 | 117.1° | 117.5° |
| C22 | C23 | N24 | 101.7° | 117.3° |
| C22 | C23 | C27 | 131.3° | 117.4° |
| C23 | C22 | H221 | 119.3° | 117.5° |
| C23 | C22 | H222 | 119.4° | 117.5° |
| C01 | C02 | C03 | 118.6° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H021 | 107.2° | 109.5° |
| C01 | C02 | H022 | 107.2° | 109.5° |
| C02 | C03 | C04 | 116.4° | 119.7° |
| C02 | C03 | N53 | 120.3° | 119.7° |
| C03 | C02 | H021 | 107.1° | 109.5° |
| C03 | C02 | H022 | 107.1° | 109.4° |
| C04 | C03 | N53 | 123.2° | 120.7° |
| C03 | C04 | O05 | 118.5° | 119.7° |
| C03 | C04 | N44 | 119.3° | 120.5° |
| C03 | N53 | C52 | 118.5° | 119.8° |
| O05 | C04 | N44 | 122.2° | 119.7° |
| C04 | O05 | C06 | 116.2° | 117.0° |
| C04 | N44 | C45 | 118.2° | 119.7° |
| O05 | C06 | C07 | 113.3° | 110.1° |
| O05 | C06 | H061 | 110.8° | 110.1° |
| C06 | C07 | C08 | 108.7° | 106.2° |
| C07 | C06 | H061 | 112.6° | 110.2° |
| C06 | C07 | H071 | 109.7° | 110.1° |
| C06 | C07 | H072 | 109.7° | 110.1° |
| C07 | C08 | N09 | 101.6° | 107.9° |
| C07 | C08 | C25 | 143.1° | 109.6° |
| C08 | C07 | H071 | 109.7° | 110.1° |
| C08 | C07 | H072 | 109.6° | 110.1° |
| C07 | C08 | H081 | 101.4° | 109.7° |
| N09 | C08 | C25 | 101.9° | 110.2° |
| C08 | N09 | C11 | 127.3° | 125.6° |
| N09 | C08 | H081 | 101.4° | 109.8° |
| C08 | C25 | N24 | 117.5° | 120.2° |
| C08 | C25 | O26 | 125.0° | 119.9° |
| C25 | C08 | H081 | 101.3° | 109.6° |
| N09 | C11 | O12 | 120.4° | 120.2° |
| C19 | C18 | H181 | 109.4° | 109.4° |
| C19 | C18 | H182 | 109.4° | 109.5° |
| C18 | C19 | H191 | 121.1° | 120.0° |
| N24 | C23 | C27 | 115.0° | 115.4° |
| C23 | N24 | C25 | 128.7° | 119.9° |
| C23 | N24 | H241 | 115.6° | 120.1° |
| C23 | C27 | O28 | 120.1° | 120.0° |
| C23 | C27 | N29 | 124.2° | 120.0° |
| N24 | C25 | O26 | 117.4° | 119.9° |
| C25 | N24 | H241 | 115.7° | 120.0° |
| O28 | C27 | N29 | 115.7° | 120.0° |
| C27 | N29 | S30 | 127.7° | 120.0° |
| C27 | N29 | H291 | 116.1° | 120.0° |
| N29 | S30 | O31 | 111.8° | 104.2° |
| N29 | S30 | O32 | 108.5° | 104.3° |
| N29 | S30 | C33 | 113.5° | 104.4° |
| S30 | N29 | H291 | 116.2° | 120.0° |
| O31 | S30 | O32 | 103.8° | 121.0° |
| O31 | S30 | C33 | 114.7° | 110.5° |
| O32 | S30 | C33 | 103.5° | 110.6° |
| S30 | C33 | C34 | 109.6° | 117.5° |
| S30 | C33 | C35 | 110.9° | 117.5° |
| S30 | C33 | H331 | 117.3° | 115.5° |
| C34 | C33 | C35 | 58.7° | 60.0° |
| C33 | C34 | C35 | 60.3° | 60.0° |
| C34 | C33 | H331 | 123.3° | 117.6° |
| C33 | C34 | H341 | 119.9° | 117.5° |
| C33 | C34 | H342 | 120.0° | 117.4° |
| C33 | C35 | C34 | 61.0° | 60.0° |
| C35 | C33 | H331 | 123.6° | 117.5° |
| C33 | C35 | H351 | 119.9° | 117.5° |
| C33 | C35 | H352 | 119.8° | 117.5° |
| C35 | C34 | H341 | 120.0° | 117.5° |
| C35 | C34 | H342 | 120.0° | 117.5° |
| C34 | C35 | H351 | 119.8° | 117.5° |
| C34 | C35 | H352 | 119.8° | 117.5° |
| N36 | C37 | O38 | 119.3° | 120.1° |
| N36 | C37 | O39 | 107.0° | 120.0° |
| C37 | N36 | H361 | 119.2° | 120.0° |
| O38 | C37 | O39 | 124.2° | 120.0° |
| C37 | O39 | C40 | 124.7° | 117.0° |
| O39 | C40 | C41 | 111.9° | 109.5° |
| O39 | C40 | C42 | 108.0° | 109.4° |
| O39 | C40 | C43 | 108.6° | 109.5° |
| C41 | C40 | C42 | 108.9° | 109.5° |
| C41 | C40 | C43 | 110.4° | 109.5° |
| C40 | C41 | H411 | 109.5° | 109.5° |
| C40 | C41 | H412 | 109.4° | 109.5° |
| C40 | C41 | H413 | 109.5° | 109.5° |
| C42 | C40 | C43 | 109.0° | 109.5° |
| C40 | C42 | H421 | 109.5° | 109.4° |
| C40 | C42 | H422 | 109.5° | 109.5° |
| C40 | C42 | H423 | 109.5° | 109.5° |
| C40 | C43 | H431 | 109.5° | 109.5° |
| C40 | C43 | H432 | 109.5° | 109.5° |
| C40 | C43 | H433 | 109.5° | 109.5° |
| N44 | C45 | C46 | 118.4° | 121.0° |
| N44 | C45 | C52 | 122.1° | 119.6° |
| C46 | C45 | C52 | 119.4° | 119.4° |
| C45 | C46 | C47 | 120.3° | 119.7° |
| C45 | C46 | H461 | 119.9° | 120.1° |
| C45 | C52 | C51 | 121.4° | 119.4° |
| C45 | C52 | N53 | 118.7° | 119.7° |
| C46 | C47 | O48 | 123.2° | 119.6° |
| C46 | C47 | C50 | 119.2° | 120.8° |
| C47 | C46 | H461 | 119.8° | 120.1° |
| O48 | C47 | C50 | 117.5° | 119.6° |
| C47 | O48 | C49 | 119.9° | 117.0° |
| C47 | C50 | C51 | 120.4° | 120.9° |
| C47 | C50 | H501 | 119.8° | 119.6° |
| O48 | C49 | H491 | 109.5° | 109.5° |
| O48 | C49 | H492 | 109.4° | 109.5° |
| O48 | C49 | H493 | 109.5° | 109.5° |
| C50 | C51 | C52 | 119.2° | 119.8° |
| C51 | C50 | H501 | 119.8° | 119.5° |
| C50 | C51 | H511 | 120.4° | 120.1° |
| C51 | C52 | N53 | 119.9° | 120.9° |
| C52 | C51 | H511 | 120.4° | 120.1° |
| H101 | C10 | H102 | 109.4° | 109.8° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 115.6° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 110.2° |
| H141 | C14 | H142 | 109.5° | 109.6° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.4° | 115.6° |
| H351 | C35 | H352 | 109.5° | 115.5° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H411 | C41 | H413 | 109.5° | 109.5° |
| H412 | C41 | H413 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H421 | C42 | H423 | 109.5° | 109.5° |
| H422 | C42 | H423 | 109.4° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.4° |
| H431 | C43 | H433 | 109.4° | 109.4° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H491 | C49 | H492 | 109.5° | 109.5° |
| H491 | C49 | H493 | 109.4° | 109.4° |
| H492 | C49 | H493 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C10 | N09 | H101 | 119.5° | 119.6° |
| C06 | C10 | N09 | H102 | 119.5° | 119.6° |
| C10 | C06 | O05 | C04 | 177.3° | 94.7° |
| C10 | C06 | O05 | C07 | 114.8° | 116.6° |
| C10 | C06 | O05 | H061 | 117.5° | 121.7° |
| C10 | C06 | C07 | H061 | 117.5° | 119.1° |
| C10 | C06 | C07 | C08 | 24.2° | 0.9° |
| C06 | C10 | N09 | C08 | 31.4° | 17.8° |
| C06 | C10 | N09 | C11 | 154.6° | 162.6° |
| C06 | C10 | H101 | H102 | 121.6° | 120.7° |
| C10 | C06 | C07 | H071 | 144.1° | 118.3° |
| C10 | C06 | C07 | H072 | 95.7° | 120.1° |
| C10 | N09 | C11 | C13 | 0.3° | 1.4° |
| N09 | C10 | C06 | O05 | 83.1° | 130.4° |
| N09 | C10 | C06 | C07 | 37.3° | 11.2° |
| C10 | N09 | C08 | C07 | 17.5° | 17.2° |
| C10 | N09 | C08 | C11 | 173.9° | 179.6° |
| C10 | N09 | C08 | C25 | 133.9° | 136.8° |
| C10 | N09 | C11 | O12 | 177.8° | 178.7° |
| N09 | C10 | H101 | H102 | 121.5° | 120.9° |
| N09 | C10 | C06 | H061 | 157.7° | 107.9° |
| C10 | N09 | C08 | H081 | 121.8° | 102.4° |
| C11 | C13 | C14 | N36 | 130.1° | 120.0° |
| C11 | C13 | C14 | H131 | 114.9° | 120.0° |
| C11 | C13 | N36 | H131 | 117.1° | 120.0° |
| C11 | C13 | C14 | C15 | 50.9° | 63.2° |
| C13 | C11 | N09 | C08 | 173.0° | 178.2° |
| C13 | C11 | N09 | O12 | 178.1° | 180.0° |
| C11 | C13 | N36 | C37 | 87.1° | 156.2° |
| C11 | C13 | C14 | H141 | 171.5° | 176.9° |
| C11 | C13 | C14 | H142 | 69.7° | 56.8° |
| C11 | C13 | N36 | H361 | 93.0° | 23.8° |
| C14 | C13 | N36 | H131 | 113.7° | 120.0° |
| C13 | C14 | C15 | H141 | 120.7° | 120.0° |
| C13 | C14 | C15 | H142 | 120.6° | 119.9° |
| C13 | C14 | C15 | C16 | 144.1° | 151.7° |
| C14 | C13 | C11 | N09 | 113.7° | 158.0° |
| C14 | C13 | C11 | O12 | 64.4° | 21.9° |
| C14 | C13 | N36 | C37 | 143.7° | 83.8° |
| C13 | C14 | C15 | H151 | 23.4° | 31.7° |
| C13 | C14 | C15 | H152 | 95.1° | 88.4° |
| C13 | C14 | H141 | H142 | 118.0° | 120.1° |
| C14 | C13 | N36 | H361 | 36.3° | 96.2° |
| N36 | C13 | C14 | C15 | 179.0° | 176.8° |
| N36 | C13 | C11 | N09 | 119.2° | 38.0° |
| N36 | C13 | C11 | O12 | 62.7° | 141.9° |
| C13 | N36 | C37 | H361 | 180.0° | 180.0° |
| C13 | N36 | C37 | O38 | 15.8° | 5.0° |
| C13 | N36 | C37 | O39 | 163.6° | 175.1° |
| N36 | C13 | C14 | H141 | 58.4° | 56.9° |
| N36 | C13 | C14 | H142 | 60.4° | 63.2° |
| C14 | C15 | C16 | H151 | 120.7° | 120.0° |
| C14 | C15 | C16 | H152 | 120.7° | 120.0° |
| C14 | C15 | C16 | C17 | 106.2° | 162.8° |
| C15 | C14 | C13 | H131 | 64.1° | 56.8° |
| C14 | C15 | H151 | H152 | 117.8° | 120.0° |
| C15 | C14 | H141 | H142 | 118.0° | 120.1° |
| C14 | C15 | C16 | H161 | 133.0° | 77.2° |
| C14 | C15 | C16 | H162 | 14.7° | 42.8° |
| C15 | C16 | C17 | H161 | 120.8° | 120.1° |
| C15 | C16 | C17 | H162 | 120.9° | 120.0° |
| C15 | C16 | C17 | C18 | 123.1° | 107.8° |
| C16 | C15 | H151 | H152 | 117.8° | 120.0° |
| C15 | C16 | C17 | H171 | 2.6° | 12.1° |
| C15 | C16 | C17 | H172 | 116.4° | 132.2° |
| C16 | C15 | C14 | H141 | 95.2° | 88.4° |
| C16 | C15 | C14 | H142 | 23.5° | 31.7° |
| C15 | C16 | H161 | H162 | 117.4° | 120.0° |
| C16 | C17 | C18 | H171 | 120.5° | 120.0° |
| C16 | C17 | C18 | H172 | 120.5° | 120.0° |
| C16 | C17 | C18 | C19 | 153.3° | 116.6° |
| C17 | C16 | C15 | H151 | 14.5° | 42.8° |
| C17 | C16 | C15 | H152 | 133.0° | 77.2° |
| C16 | C17 | H171 | H172 | 118.5° | 120.0° |
| C17 | C16 | H161 | H162 | 117.4° | 119.9° |
| C16 | C17 | C18 | H181 | 86.6° | 123.5° |
| C16 | C17 | C18 | H182 | 33.3° | 3.5° |
| C17 | C18 | C19 | C20 | 69.6° | 133.0° |
| C17 | C18 | C19 | H181 | 120.1° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 120.0° |
| C18 | C17 | H171 | H172 | 118.5° | 120.0° |
| C18 | C17 | C16 | H161 | 116.0° | 132.1° |
| C18 | C17 | C16 | H162 | 2.3° | 12.2° |
| C17 | C18 | H181 | H182 | 119.8° | 120.0° |
| C17 | C18 | C19 | H191 | 110.4° | 47.0° |
| C21 | C20 | C19 | H201 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 78.0° | 107.8° |
| C20 | C21 | C22 | H211 | 176.1° | 144.7° |
| C20 | C21 | C23 | H211 | 127.4° | 145.2° |
| C21 | C20 | C19 | C18 | 175.3° | 180.0° |
| C20 | C21 | C23 | N24 | 52.3° | 0.4° |
| C20 | C21 | C23 | C27 | 108.0° | 145.1° |
| C20 | C21 | C22 | H221 | 171.5° | 144.8° |
| C20 | C21 | C22 | H222 | 32.5° | 0.3° |
| C21 | C20 | C19 | H191 | 4.7° | 0.1° |
| C19 | C20 | C21 | C22 | 176.5° | 159.8° |
| C19 | C20 | C21 | C23 | 118.6° | 131.4° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C19 | C20 | C21 | H211 | 7.4° | 14.4° |
| C20 | C19 | C18 | H181 | 170.3° | 107.1° |
| C20 | C19 | C18 | H182 | 50.4° | 12.9° |
| C22 | C21 | C23 | H211 | 109.5° | 107.3° |
| C21 | C22 | C23 | H221 | 110.5° | 107.5° |
| C21 | C22 | C23 | H222 | 110.5° | 107.5° |
| C22 | C21 | C23 | N24 | 70.8° | 107.0° |
| C22 | C21 | C23 | C27 | 128.9° | 107.4° |
| C22 | C21 | C20 | H201 | 3.5° | 20.2° |
| C21 | C22 | H221 | H222 | 142.7° | 145.7° |
| C21 | C23 | N24 | C27 | 159.1° | 146.2° |
| C21 | C23 | N24 | C25 | 86.2° | 129.4° |
| C21 | C23 | C27 | O28 | 14.6° | 107.4° |
| C21 | C23 | C27 | N29 | 164.6° | 72.6° |
| C23 | C21 | C20 | H201 | 61.4° | 48.6° |
| C21 | C23 | N24 | H241 | 93.8° | 50.7° |
| C22 | C23 | N24 | C27 | 147.1° | 145.1° |
| C22 | C23 | N24 | C25 | 140.0° | 161.9° |
| C22 | C23 | C27 | O28 | 45.4° | 38.8° |
| C22 | C23 | C27 | N29 | 135.4° | 141.1° |
| C23 | C22 | H221 | H222 | 142.6° | 145.7° |
| C22 | C23 | N24 | H241 | 40.0° | 18.0° |
| C01 | C02 | C03 | H021 | 121.3° | 120.0° |
| C01 | C02 | C03 | H022 | 121.3° | 120.0° |
| C01 | C02 | C03 | C04 | 154.9° | 90.0° |
| C01 | C02 | C03 | N53 | 27.4° | 90.2° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C01 | C02 | H021 | H022 | 115.9° | 120.1° |
| C02 | C03 | C04 | N53 | 177.6° | 179.8° |
| C02 | C03 | C04 | O05 | 3.6° | 0.1° |
| C02 | C03 | C04 | N44 | 179.6° | 179.9° |
| C02 | C03 | N53 | C52 | 180.0° | 179.8° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 59.9° |
| C03 | C02 | H021 | H022 | 115.9° | 119.9° |
| C03 | C04 | O05 | N44 | 176.7° | 179.8° |
| C03 | C04 | O05 | C06 | 155.9° | 175.0° |
| C03 | C04 | N44 | C45 | 1.2° | 0.1° |
| C04 | C03 | N53 | C52 | 2.4° | 0.4° |
| C04 | C03 | C02 | H021 | 33.6° | 30.1° |
| C04 | C03 | C02 | H022 | 83.8° | 150.0° |
| N53 | C03 | C04 | O05 | 178.8° | 179.7° |
| N53 | C03 | C04 | N44 | 2.0° | 0.1° |
| C03 | N53 | C52 | C45 | 2.0° | 0.5° |
| C03 | N53 | C52 | C51 | 179.9° | 179.8° |
| N53 | C03 | C02 | H021 | 148.7° | 149.7° |
| N53 | C03 | C02 | H022 | 93.9° | 29.8° |
| C04 | O05 | C06 | C07 | 67.9° | 148.7° |
| O05 | C04 | N44 | C45 | 177.8° | 180.0° |
| C04 | O05 | C06 | H061 | 59.7° | 27.0° |
| N44 | C04 | O05 | C06 | 27.4° | 5.2° |
| C04 | N44 | C45 | C46 | 179.9° | 179.9° |
| C04 | N44 | C45 | C52 | 0.9° | 0.0° |
| O05 | C06 | C07 | H061 | 126.7° | 121.7° |
| O05 | C06 | C07 | C08 | 91.7° | 120.1° |
| O05 | C06 | C10 | H101 | 157.5° | 110.0° |
| O05 | C06 | C10 | H102 | 36.4° | 10.7° |
| O05 | C06 | C07 | H071 | 28.2° | 0.9° |
| O05 | C06 | C07 | H072 | 148.4° | 120.7° |
| C06 | C07 | C08 | H071 | 119.9° | 119.2° |
| C06 | C07 | C08 | H072 | 119.9° | 119.1° |
| C06 | C07 | C08 | N09 | 6.9° | 9.7° |
| C06 | C07 | C08 | C25 | 135.5° | 129.6° |
| C07 | C06 | C10 | H101 | 82.2° | 130.8° |
| C07 | C06 | C10 | H102 | 156.8° | 108.4° |
| C06 | C07 | H071 | H072 | 120.4° | 121.6° |
| C06 | C07 | C08 | H081 | 97.4° | 109.9° |
| C07 | C08 | N09 | C25 | 151.3° | 119.6° |
| C07 | C08 | N09 | H081 | 104.4° | 119.5° |
| C07 | C08 | C25 | H081 | 127.1° | 120.5° |
| C07 | C08 | N09 | C11 | 168.6° | 163.2° |
| C07 | C08 | C25 | N24 | 112.3° | 136.7° |
| C07 | C08 | C25 | O26 | 69.4° | 43.3° |
| C08 | C07 | C06 | H061 | 141.6° | 118.2° |
| C08 | C07 | H071 | H072 | 120.3° | 121.7° |
| N09 | C08 | C25 | H081 | 104.4° | 121.0° |
| C08 | N09 | C11 | O12 | 5.1° | 1.8° |
| N09 | C08 | C25 | N24 | 119.2° | 104.8° |
| N09 | C08 | C25 | O26 | 59.1° | 75.2° |
| C08 | N09 | C10 | H101 | 88.1° | 137.3° |
| C08 | N09 | C10 | H102 | 150.9° | 101.8° |
| N09 | C08 | C07 | H071 | 126.8° | 128.8° |
| N09 | C08 | C07 | H072 | 113.0° | 109.5° |
| C25 | C08 | N09 | C11 | 40.0° | 43.6° |
| C08 | C25 | N24 | C23 | 177.6° | 173.8° |
| C08 | C25 | N24 | O26 | 178.5° | 180.0° |
| C25 | C08 | C07 | H071 | 104.6° | 111.2° |
| C25 | C08 | C07 | H072 | 15.6° | 10.5° |
| C08 | C25 | N24 | H241 | 2.4° | 6.1° |
| C11 | N09 | C10 | H101 | 85.9° | 43.1° |
| C11 | N09 | C10 | H102 | 35.1° | 77.8° |
| N09 | C11 | C13 | H131 | 1.1° | 81.9° |
| C11 | N09 | C08 | H081 | 64.3° | 77.3° |
| O12 | C11 | C13 | H131 | 179.3° | 98.1° |
| C19 | C18 | C17 | H171 | 32.8° | 3.4° |
| C19 | C18 | C17 | H172 | 86.2° | 123.4° |
| C18 | C19 | C20 | H201 | 4.7° | 0.1° |
| C19 | C18 | H181 | H182 | 119.8° | 120.0° |
| C23 | N24 | C25 | H241 | 180.0° | 180.0° |
| C23 | N24 | C25 | O26 | 0.9° | 6.2° |
| N24 | C23 | C27 | O28 | 179.6° | 106.2° |
| N24 | C23 | C27 | N29 | 0.5° | 73.8° |
| N24 | C23 | C21 | H211 | 179.6° | 145.6° |
| N24 | C23 | C22 | H221 | 111.6° | 144.4° |
| N24 | C23 | C22 | H222 | 27.4° | 0.7° |
| C27 | C23 | N24 | C25 | 72.9° | 16.9° |
| C23 | C27 | O28 | N29 | 179.2° | 179.9° |
| C23 | C27 | N29 | S30 | 178.3° | 175.0° |
| C27 | C23 | C21 | H211 | 19.3° | 0.1° |
| C27 | C23 | C22 | H221 | 27.5° | 0.0° |
| C27 | C23 | C22 | H222 | 166.4° | 145.0° |
| C27 | C23 | N24 | H241 | 107.1° | 163.1° |
| C23 | C27 | N29 | H291 | 1.7° | 5.0° |
| N24 | C25 | C08 | H081 | 14.8° | 16.2° |
| O26 | C25 | C08 | H081 | 163.5° | 163.8° |
| O26 | C25 | N24 | H241 | 179.1° | 173.8° |
| O28 | C27 | N29 | S30 | 0.9° | 5.0° |
| O28 | C27 | N29 | H291 | 179.1° | 174.9° |
| C27 | N29 | S30 | H291 | 180.0° | 180.0° |
| C27 | N29 | S30 | O31 | 49.3° | 178.9° |
| C27 | N29 | S30 | O32 | 64.5° | 51.1° |
| C27 | N29 | S30 | C33 | 179.1° | 65.0° |
| N29 | S30 | O31 | O32 | 116.8° | 116.8° |
| N29 | S30 | O31 | C33 | 131.1° | 111.7° |
| N29 | S30 | O32 | C33 | 120.9° | 111.8° |
| N29 | S30 | C33 | C34 | 94.1° | 179.9° |
| N29 | S30 | C33 | C35 | 157.1° | 111.3° |
| N29 | S30 | C33 | H331 | 53.1° | 34.3° |
| O31 | S30 | O32 | C33 | 120.1° | 131.5° |
| O31 | S30 | C33 | C34 | 36.1° | 68.4° |
| O31 | S30 | C33 | C35 | 26.9° | 0.2° |
| O31 | S30 | N29 | H291 | 130.7° | 1.0° |
| O31 | S30 | C33 | H331 | 176.7° | 145.9° |
| O32 | S30 | C33 | C34 | 148.4° | 68.4° |
| O32 | S30 | C33 | C35 | 85.4° | 137.0° |
| O32 | S30 | N29 | H291 | 115.4° | 128.9° |
| O32 | S30 | C33 | H331 | 64.4° | 77.3° |
| S30 | C33 | C34 | C35 | 103.1° | 107.5° |
| S30 | C33 | C34 | H331 | 144.8° | 145.0° |
| S30 | C33 | C35 | H331 | 147.5° | 145.0° |
| C33 | S30 | N29 | H291 | 0.9° | 115.0° |
| S30 | C33 | C34 | H341 | 6.5° | 0.0° |
| S30 | C33 | C34 | H342 | 147.3° | 145.0° |
| S30 | C33 | C35 | H351 | 149.4° | 145.1° |
| S30 | C33 | C35 | H352 | 8.9° | 0.0° |
| C34 | C33 | C35 | H331 | 111.6° | 107.5° |
| C33 | C34 | C35 | H341 | 109.5° | 107.5° |
| C33 | C34 | C35 | H342 | 109.6° | 107.4° |
| C33 | C34 | H341 | H342 | 144.6° | 145.6° |
| C34 | C33 | C35 | H351 | 109.7° | 107.5° |
| C34 | C33 | C35 | H352 | 109.7° | 107.5° |
| C33 | C35 | H351 | H352 | 144.2° | 145.8° |
| C35 | C34 | H341 | H342 | 144.6° | 145.8° |
| C34 | C35 | H351 | H352 | 144.2° | 145.6° |
| N36 | C37 | O38 | O39 | 142.1° | 179.9° |
| N36 | C37 | O39 | C40 | 175.1° | 177.6° |
| C37 | N36 | C13 | H131 | 30.0° | 36.2° |
| O38 | C37 | O39 | C40 | 39.0° | 2.3° |
| O38 | C37 | N36 | H361 | 164.3° | 174.9° |
| C37 | O39 | C40 | C41 | 43.0° | 57.0° |
| C37 | O39 | C40 | C42 | 162.8° | 177.0° |
| C37 | O39 | C40 | C43 | 79.1° | 63.0° |
| O39 | C37 | N36 | H361 | 16.4° | 5.0° |
| O39 | C40 | C41 | C42 | 119.3° | 120.0° |
| O39 | C40 | C41 | C43 | 121.1° | 120.0° |
| O39 | C40 | C42 | C43 | 117.8° | 120.0° |
| O39 | C40 | C41 | H411 | 180.0° | 64.3° |
| O39 | C40 | C41 | H412 | 60.0° | 175.8° |
| O39 | C40 | C41 | H413 | 60.0° | 55.8° |
| O39 | C40 | C42 | H421 | 180.0° | 60.0° |
| O39 | C40 | C42 | H422 | 60.0° | 180.0° |
| O39 | C40 | C42 | H423 | 60.0° | 60.0° |
| O39 | C40 | C43 | H431 | 180.0° | 60.0° |
| O39 | C40 | C43 | H432 | 60.0° | 180.0° |
| O39 | C40 | C43 | H433 | 60.0° | 59.9° |
| C41 | C40 | C42 | C43 | 120.4° | 120.0° |
| C40 | C41 | H411 | H412 | 120.0° | 120.0° |
| C40 | C41 | H411 | H413 | 120.0° | 120.0° |
| C40 | C41 | H412 | H413 | 120.0° | 120.0° |
| C41 | C40 | C42 | H421 | 58.3° | 180.0° |
| C41 | C40 | C42 | H422 | 178.3° | 60.0° |
| C41 | C40 | C42 | H423 | 61.7° | 60.0° |
| C41 | C40 | C43 | H431 | 57.0° | 60.0° |
| C41 | C40 | C43 | H432 | 63.0° | 59.9° |
| C41 | C40 | C43 | H433 | 177.0° | 180.0° |
| C42 | C40 | C41 | H411 | 60.7° | 55.7° |
| C42 | C40 | C41 | H412 | 59.4° | 64.3° |
| C42 | C40 | C41 | H413 | 179.3° | 175.7° |
| C40 | C42 | H421 | H422 | 120.0° | 120.0° |
| C40 | C42 | H421 | H423 | 120.0° | 120.0° |
| C40 | C42 | H422 | H423 | 120.0° | 120.0° |
| C42 | C40 | C43 | H431 | 62.5° | 180.0° |
| C42 | C40 | C43 | H432 | 177.4° | 60.1° |
| C42 | C40 | C43 | H433 | 57.5° | 60.1° |
| C43 | C40 | C41 | H411 | 58.9° | 175.7° |
| C43 | C40 | C41 | H412 | 178.9° | 55.7° |
| C43 | C40 | C41 | H413 | 61.1° | 64.3° |
| C43 | C40 | C42 | H421 | 62.2° | 60.0° |
| C43 | C40 | C42 | H422 | 57.8° | 60.0° |
| C43 | C40 | C42 | H423 | 177.8° | 180.0° |
| C40 | C43 | H431 | H432 | 120.0° | 120.0° |
| C40 | C43 | H431 | H433 | 120.0° | 120.0° |
| C40 | C43 | H432 | H433 | 120.0° | 120.1° |
| N44 | C45 | C46 | C52 | 179.2° | 180.0° |
| N44 | C45 | C46 | C47 | 179.2° | 180.0° |
| N44 | C45 | C52 | C51 | 179.4° | 180.0° |
| N44 | C45 | C52 | N53 | 1.3° | 0.3° |
| N44 | C45 | C46 | H461 | 0.8° | 0.0° |
| C45 | C46 | C47 | H461 | 180.0° | 180.0° |
| C45 | C46 | C47 | O48 | 179.8° | 180.0° |
| C45 | C46 | C47 | C50 | 1.0° | 0.1° |
| C46 | C45 | C52 | C51 | 1.5° | 0.0° |
| C46 | C45 | C52 | N53 | 179.5° | 179.8° |
| C52 | C45 | C46 | C47 | 1.6° | 0.1° |
| C45 | C52 | C51 | C50 | 0.8° | 0.0° |
| C45 | C52 | C51 | N53 | 178.0° | 179.7° |
| C52 | C45 | C46 | H461 | 178.4° | 180.0° |
| C45 | C52 | C51 | H511 | 179.2° | 180.0° |
| C46 | C47 | O48 | C50 | 178.9° | 180.0° |
| C46 | C47 | O48 | C49 | 6.8° | 180.0° |
| C46 | C47 | C50 | C51 | 0.3° | 0.0° |
| C46 | C47 | C50 | H501 | 179.7° | 180.0° |
| O48 | C47 | C50 | C51 | 179.2° | 180.0° |
| O48 | C47 | C46 | H461 | 0.2° | 0.0° |
| C47 | O48 | C49 | H491 | 180.0° | 180.0° |
| C47 | O48 | C49 | H492 | 60.0° | 60.0° |
| C47 | O48 | C49 | H493 | 60.0° | 60.0° |
| O48 | C47 | C50 | H501 | 0.8° | 0.0° |
| C50 | C47 | O48 | C49 | 174.4° | 0.0° |
| C47 | C50 | C51 | H501 | 180.0° | 180.0° |
| C47 | C50 | C51 | C52 | 0.2° | 0.0° |
| C50 | C47 | C46 | H461 | 179.0° | 180.0° |
| C47 | C50 | C51 | H511 | 179.8° | 180.0° |
| O48 | C49 | H491 | H492 | 120.0° | 120.0° |
| O48 | C49 | H491 | H493 | 120.0° | 120.0° |
| O48 | C49 | H492 | H493 | 120.0° | 120.0° |
| C50 | C51 | C52 | H511 | 180.0° | 180.0° |
| C50 | C51 | C52 | N53 | 178.8° | 179.7° |
| C52 | C51 | C50 | H501 | 179.8° | 179.9° |
| N53 | C52 | C51 | H511 | 1.1° | 0.3° |
| H101 | C10 | C06 | H061 | 38.3° | 11.7° |
| H102 | C10 | C06 | H061 | 82.8° | 132.4° |
| H131 | C13 | C14 | H141 | 56.6° | 63.1° |
| H131 | C13 | C14 | H142 | 175.3° | 176.8° |
| H131 | C13 | N36 | H361 | 150.0° | 143.8° |
| H151 | C15 | C14 | H141 | 144.1° | 151.6° |
| H151 | C15 | C14 | H142 | 97.2° | 88.3° |
| H151 | C15 | C16 | H161 | 106.3° | 162.8° |
| H151 | C15 | C16 | H162 | 135.4° | 77.2° |
| H152 | C15 | C14 | H141 | 25.5° | 31.6° |
| H152 | C15 | C14 | H142 | 144.2° | 151.7° |
| H152 | C15 | C16 | H161 | 12.2° | 42.8° |
| H152 | C15 | C16 | H162 | 106.1° | 162.8° |
| H171 | C17 | C16 | H161 | 123.4° | 107.9° |
| H171 | C17 | C16 | H162 | 118.2° | 132.1° |
| H171 | C17 | C18 | H181 | 152.9° | 116.6° |
| H171 | C17 | C18 | H182 | 87.3° | 123.4° |
| H172 | C17 | C16 | H161 | 4.4° | 12.1° |
| H172 | C17 | C16 | H162 | 122.8° | 107.8° |
| H172 | C17 | C18 | H181 | 33.9° | 3.5° |
| H172 | C17 | C18 | H182 | 153.7° | 116.5° |
| H201 | C20 | C21 | H211 | 172.6° | 165.5° |
| H201 | C20 | C19 | H191 | 175.3° | 180.0° |
| H211 | C21 | C22 | H221 | 4.5° | 0.1° |
| H211 | C21 | C22 | H222 | 143.5° | 145.0° |
| H011 | C01 | H012 | H013 | 119.9° | 120.1° |
| H011 | C01 | C02 | H021 | 58.7° | 60.0° |
| H011 | C01 | C02 | H022 | 58.7° | 60.1° |
| H012 | C01 | C02 | H021 | 61.3° | 60.0° |
| H012 | C01 | C02 | H022 | 178.7° | 180.0° |
| H013 | C01 | C02 | H021 | 178.7° | 180.0° |
| H013 | C01 | C02 | H022 | 61.3° | 60.0° |
| H061 | C06 | C07 | H071 | 98.5° | 122.6° |
| H061 | C06 | C07 | H072 | 21.7° | 1.0° |
| H071 | C07 | C08 | H081 | 22.5° | 9.2° |
| H072 | C07 | C08 | H081 | 142.7° | 130.9° |
| H181 | C18 | C19 | H191 | 9.7° | 73.0° |
| H182 | C18 | C19 | H191 | 129.6° | 167.0° |
| H331 | C33 | C34 | H341 | 138.3° | 145.0° |
| H331 | C33 | C34 | H342 | 2.5° | 0.0° |
| H331 | C33 | C35 | H351 | 1.9° | 0.1° |
| H331 | C33 | C35 | H352 | 138.7° | 145.0° |
| H341 | C34 | C35 | H351 | 140.7° | 145.0° |
| H341 | C34 | C35 | H352 | 0.2° | 0.1° |
| H342 | C34 | C35 | H351 | 0.2° | 0.1° |
| H342 | C34 | C35 | H352 | 140.7° | 145.0° |
| H411 | C41 | H412 | H413 | 120.0° | 120.0° |
| H421 | C42 | H422 | H423 | 120.0° | 120.0° |
| H431 | C43 | H432 | H433 | 120.0° | 119.9° |
| H491 | C49 | H492 | H493 | 120.0° | 120.0° |
| H501 | C50 | C51 | H511 | 0.2° | 0.0° |
