08X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C07 | sing | 1.48Å | 1.52Å | |
| C04 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | C07 | doub | 1.33Å | 1.40Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | H109 | sing | 1.09Å | 1.10Å | |
| C09 | H209 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | N13 | sing | 1.36Å | 1.47Å | |
| O12 | C11 | doub | 1.21Å | 1.23Å | |
| N13 | C14 | sing | 1.48Å | 1.47Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.56Å | |
| C15 | N17 | sing | 1.37Å | 1.46Å | |
| O16 | C15 | doub | 1.21Å | 1.22Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | N17 | sing | 1.47Å | 1.48Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | N21 | sing | 1.36Å | 1.46Å | |
| O20 | C19 | doub | 1.21Å | 1.23Å | |
| N21 | C22 | sing | 1.48Å | 1.46Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | H122 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | H123 | sing | 1.09Å | 1.10Å | |
| C23 | H223 | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| N25 | C24 | sing | 1.47Å | 1.48Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C26 | N25 | sing | 1.37Å | 1.46Å | |
| O27 | C26 | doub | 1.22Å | 1.23Å | |
| C28 | C26 | sing | 1.48Å | 1.54Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | doub | 1.34Å | 1.40Å | |
| C29 | C30 | sing | 1.48Å | 1.52Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | O31 | doub | 1.22Å | 1.20Å | |
| N32 | C30 | sing | 1.37Å | 1.44Å | |
| N32 | C10 | sing | 1.48Å | 1.46Å | |
| N32 | HN32 | sing | 0.97Å | 1.00Å | |
| C33 | N35 | sing | 1.35Å | 1.44Å | |
| C33 | C24 | sing | 1.51Å | 1.52Å | |
| O34 | C33 | doub | 1.21Å | 1.21Å | |
| N35 | H135 | sing | 0.97Å | 1.00Å | |
| N35 | H235 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C36 | C18 | sing | 1.53Å | 1.54Å | |
| C36 | H136 | sing | 1.09Å | 1.10Å | |
| C36 | H236 | sing | 1.09Å | 1.10Å | |
| C37 | H137 | sing | 1.09Å | 1.10Å | |
| C37 | H237 | sing | 1.09Å | 1.10Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C38 | H138 | sing | 1.09Å | 1.10Å | |
| C38 | H238 | sing | 1.09Å | 1.10Å | |
| N39 | C38 | sing | 1.46Å | 1.47Å | |
| N39 | HN39 | sing | 0.97Å | 1.00Å | |
| C40 | N39 | sing | 1.35Å | 1.45Å | |
| C40 | O41 | doub | 1.21Å | 1.22Å | |
| C42 | C40 | sing | 1.48Å | 1.52Å | |
| C43 | C42 | doub | 1.39Å | 1.39Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| N44 | C43 | sing | 1.32Å | 1.35Å | Aromatic |
| C45 | N44 | doub | 1.32Å | 1.36Å | Aromatic |
| C45 | C46 | sing | 1.39Å | 1.39Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | N47 | doub | 1.32Å | 1.36Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| N47 | C42 | sing | 1.33Å | 1.35Å | Aromatic |
| C48 | C14 | sing | 1.53Å | 1.55Å | |
| C48 | H148 | sing | 1.09Å | 1.10Å | |
| C48 | H248 | sing | 1.09Å | 1.10Å | |
| C49 | C48 | sing | 1.53Å | 1.53Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C50 | C49 | sing | 1.53Å | 1.51Å | |
| C50 | H150 | sing | 1.09Å | 1.10Å | |
| C50 | H250 | sing | 1.09Å | 1.10Å | |
| C51 | C50 | sing | 1.53Å | 1.51Å | |
| C51 | H151 | sing | 1.09Å | 1.10Å | |
| C51 | H251 | sing | 1.09Å | 1.10Å | |
| C52 | C51 | sing | 1.53Å | 1.49Å | |
| C52 | C53 | sing | 1.53Å | 1.50Å | |
| C52 | H152 | sing | 1.09Å | 1.10Å | |
| C52 | H252 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.51Å | |
| C53 | H153 | sing | 1.09Å | 1.10Å | |
| C53 | H253 | sing | 1.09Å | 1.10Å | |
| C54 | C49 | sing | 1.53Å | 1.52Å | |
| C54 | H154 | sing | 1.09Å | 1.10Å | |
| C54 | H254 | sing | 1.09Å | 1.10Å | |
| C07 | H107 | sing | 1.08Å | 1.08Å | |
| C08 | H108 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 120.0° | 119.9° |
| C01 | C02 | C03 | 120.2° | 120.1° |
| C01 | C02 | H02 | 119.9° | 119.9° |
| C02 | C01 | C06 | 119.9° | 120.3° |
| H01 | C01 | C06 | 120.0° | 119.8° |
| C03 | C02 | H02 | 119.9° | 119.9° |
| C02 | C03 | H03 | 120.1° | 120.1° |
| C02 | C03 | C04 | 119.8° | 119.8° |
| H03 | C03 | C04 | 120.1° | 120.1° |
| C07 | C04 | C03 | 120.2° | 120.1° |
| C07 | C04 | C05 | 119.9° | 120.2° |
| C04 | C07 | C08 | 119.2° | 120.0° |
| C04 | C07 | H107 | 120.4° | 120.0° |
| C03 | C04 | C05 | 119.9° | 119.7° |
| C04 | C05 | H05 | 119.9° | 120.0° |
| C04 | C05 | C06 | 120.1° | 119.8° |
| H05 | C05 | C06 | 120.0° | 120.1° |
| C05 | C06 | C01 | 120.1° | 120.2° |
| C05 | C06 | H06 | 120.0° | 119.9° |
| C01 | C06 | H06 | 120.0° | 120.0° |
| C07 | C08 | C09 | 120.8° | 120.0° |
| C08 | C07 | H107 | 120.4° | 120.0° |
| C07 | C08 | H108 | 119.6° | 120.0° |
| C08 | C09 | C10 | 106.7° | 109.5° |
| C08 | C09 | H109 | 110.2° | 109.5° |
| C08 | C09 | H209 | 110.2° | 109.4° |
| C09 | C08 | H108 | 119.6° | 120.0° |
| C10 | C09 | H109 | 110.2° | 109.5° |
| C10 | C09 | H209 | 110.2° | 109.5° |
| C09 | C10 | H10 | 108.0° | 109.5° |
| C09 | C10 | C11 | 115.9° | 109.6° |
| C09 | C10 | N32 | 107.2° | 109.5° |
| H109 | C09 | H209 | 109.5° | 109.4° |
| H10 | C10 | C11 | 108.0° | 109.7° |
| H10 | C10 | N32 | 109.0° | 109.5° |
| C10 | C11 | N13 | 119.8° | 118.4° |
| C10 | C11 | O12 | 119.1° | 120.8° |
| C11 | C10 | N32 | 108.6° | 108.9° |
| N13 | C11 | O12 | 121.2° | 120.8° |
| C11 | N13 | C14 | 123.2° | 116.4° |
| C11 | N13 | HN13 | 118.4° | 121.9° |
| C14 | N13 | HN13 | 118.4° | 121.8° |
| N13 | C14 | H14 | 106.7° | 109.6° |
| N13 | C14 | C15 | 107.9° | 108.6° |
| N13 | C14 | C48 | 116.1° | 109.6° |
| H14 | C14 | C15 | 105.7° | 109.6° |
| H14 | C14 | C48 | 105.8° | 109.6° |
| C14 | C15 | N17 | 120.8° | 118.8° |
| C14 | C15 | O16 | 119.8° | 120.6° |
| C15 | C14 | C48 | 114.0° | 109.8° |
| N17 | C15 | O16 | 119.4° | 120.6° |
| C15 | N17 | HN17 | 120.8° | 122.7° |
| C15 | N17 | C18 | 118.4° | 115.1° |
| HN17 | N17 | C18 | 120.8° | 122.2° |
| C19 | C18 | N17 | 112.7° | 109.0° |
| C19 | C18 | H18 | 107.5° | 109.6° |
| C18 | C19 | N21 | 119.5° | 119.1° |
| C18 | C19 | O20 | 118.6° | 120.5° |
| C19 | C18 | C36 | 111.2° | 109.7° |
| N17 | C18 | H18 | 108.0° | 110.1° |
| N17 | C18 | C36 | 109.9° | 108.7° |
| H18 | C18 | C36 | 107.3° | 109.8° |
| N21 | C19 | O20 | 121.9° | 120.5° |
| C19 | N21 | C22 | 125.2° | 116.1° |
| C19 | N21 | HN21 | 117.4° | 122.0° |
| C22 | N21 | HN21 | 117.4° | 121.9° |
| N21 | C22 | H122 | 108.8° | 109.6° |
| N21 | C22 | H222 | 108.8° | 109.8° |
| N21 | C22 | C23 | 112.3° | 108.8° |
| H122 | C22 | H222 | 109.5° | 109.6° |
| H122 | C22 | C23 | 108.8° | 109.5° |
| H222 | C22 | C23 | 108.7° | 109.6° |
| C22 | C23 | H123 | 108.3° | 109.4° |
| C22 | C23 | H223 | 108.3° | 109.5° |
| C22 | C23 | C24 | 114.0° | 109.3° |
| H123 | C23 | H223 | 109.5° | 109.5° |
| H123 | C23 | C24 | 108.3° | 109.5° |
| H223 | C23 | C24 | 108.3° | 109.6° |
| C23 | C24 | H24 | 106.7° | 109.4° |
| C23 | C24 | N25 | 115.3° | 109.9° |
| C23 | C24 | C33 | 112.8° | 109.4° |
| H24 | C24 | N25 | 107.2° | 109.3° |
| H24 | C24 | C33 | 106.9° | 109.3° |
| C24 | N25 | HN25 | 117.1° | 121.5° |
| C24 | N25 | C26 | 125.7° | 116.9° |
| N25 | C24 | C33 | 107.4° | 109.4° |
| HN25 | N25 | C26 | 117.1° | 121.5° |
| N25 | C26 | O27 | 122.7° | 121.3° |
| N25 | C26 | C28 | 118.1° | 117.4° |
| O27 | C26 | C28 | 119.2° | 121.3° |
| C26 | C28 | H28 | 118.5° | 118.9° |
| C26 | C28 | C29 | 122.9° | 121.2° |
| H28 | C28 | C29 | 118.5° | 119.9° |
| C28 | C29 | C30 | 122.1° | 121.2° |
| C28 | C29 | H29 | 119.0° | 119.4° |
| C30 | C29 | H29 | 118.9° | 119.4° |
| C29 | C30 | O31 | 121.3° | 121.1° |
| C29 | C30 | N32 | 118.4° | 117.8° |
| O31 | C30 | N32 | 120.2° | 121.1° |
| C30 | N32 | C10 | 120.2° | 115.3° |
| C30 | N32 | HN32 | 119.9° | 122.3° |
| C10 | N32 | HN32 | 119.9° | 122.4° |
| N35 | C33 | C24 | 119.7° | 120.0° |
| N35 | C33 | O34 | 119.6° | 120.0° |
| C33 | N35 | H135 | 120.0° | 120.0° |
| C33 | N35 | H235 | 120.0° | 120.0° |
| C24 | C33 | O34 | 120.7° | 120.0° |
| H135 | N35 | H235 | 120.0° | 120.0° |
| C37 | C36 | C18 | 110.3° | 109.5° |
| C37 | C36 | H136 | 109.3° | 109.5° |
| C37 | C36 | H236 | 109.3° | 109.5° |
| C36 | C37 | H137 | 109.2° | 109.5° |
| C36 | C37 | H237 | 109.2° | 109.5° |
| C36 | C37 | C38 | 110.4° | 109.5° |
| C18 | C36 | H136 | 109.3° | 109.5° |
| C18 | C36 | H236 | 109.3° | 109.4° |
| H136 | C36 | H236 | 109.5° | 109.5° |
| H137 | C37 | H237 | 109.5° | 109.4° |
| H137 | C37 | C38 | 109.2° | 109.5° |
| H237 | C37 | C38 | 109.3° | 109.5° |
| C37 | C38 | H138 | 109.5° | 109.5° |
| C37 | C38 | H238 | 109.5° | 109.4° |
| C37 | C38 | N39 | 109.2° | 109.5° |
| H138 | C38 | H238 | 109.5° | 109.5° |
| H138 | C38 | N39 | 109.5° | 109.5° |
| H238 | C38 | N39 | 109.5° | 109.5° |
| C38 | N39 | HN39 | 119.4° | 120.0° |
| C38 | N39 | C40 | 121.2° | 120.0° |
| HN39 | N39 | C40 | 119.4° | 120.0° |
| N39 | C40 | O41 | 120.6° | 120.0° |
| N39 | C40 | C42 | 119.4° | 120.0° |
| O41 | C40 | C42 | 119.9° | 120.0° |
| C40 | C42 | C43 | 119.7° | 120.1° |
| C40 | C42 | N47 | 120.0° | 120.1° |
| C42 | C43 | H43 | 119.9° | 120.1° |
| C42 | C43 | N44 | 120.1° | 119.9° |
| C43 | C42 | N47 | 120.3° | 119.8° |
| H43 | C43 | N44 | 119.9° | 120.0° |
| C43 | N44 | C45 | 119.5° | 120.1° |
| N44 | C45 | C46 | 120.5° | 120.2° |
| N44 | C45 | H45 | 119.7° | 119.9° |
| C46 | C45 | H45 | 119.8° | 119.9° |
| C45 | C46 | N47 | 119.8° | 120.1° |
| C45 | C46 | H46 | 120.1° | 120.0° |
| N47 | C46 | H46 | 120.1° | 119.9° |
| C46 | N47 | C42 | 119.7° | 119.9° |
| C14 | C48 | H148 | 109.2° | 109.5° |
| C14 | C48 | H248 | 109.2° | 109.5° |
| C14 | C48 | C49 | 110.6° | 109.5° |
| H148 | C48 | H248 | 109.5° | 109.5° |
| H148 | C48 | C49 | 109.2° | 109.5° |
| H248 | C48 | C49 | 109.2° | 109.4° |
| C48 | C49 | H49 | 108.1° | 109.5° |
| C48 | C49 | C50 | 114.0° | 109.5° |
| C48 | C49 | C54 | 110.8° | 109.5° |
| H49 | C49 | C50 | 108.2° | 109.4° |
| H49 | C49 | C54 | 108.2° | 109.4° |
| C49 | C50 | H150 | 108.5° | 109.5° |
| C49 | C50 | H250 | 108.5° | 109.4° |
| C49 | C50 | C51 | 113.5° | 109.5° |
| C50 | C49 | C54 | 107.3° | 109.5° |
| H150 | C50 | H250 | 109.4° | 109.5° |
| H150 | C50 | C51 | 108.5° | 109.5° |
| H250 | C50 | C51 | 108.5° | 109.5° |
| C50 | C51 | H151 | 109.1° | 109.5° |
| C50 | C51 | H251 | 109.1° | 109.5° |
| C50 | C51 | C52 | 110.9° | 109.5° |
| H151 | C51 | H251 | 109.5° | 109.4° |
| H151 | C51 | C52 | 109.1° | 109.5° |
| H251 | C51 | C52 | 109.1° | 109.5° |
| C51 | C52 | C53 | 112.2° | 109.5° |
| C51 | C52 | H152 | 108.8° | 109.5° |
| C51 | C52 | H252 | 108.8° | 109.5° |
| C53 | C52 | H152 | 108.8° | 109.5° |
| C53 | C52 | H252 | 108.8° | 109.4° |
| C52 | C53 | C54 | 113.0° | 109.5° |
| C52 | C53 | H153 | 108.6° | 109.4° |
| C52 | C53 | H253 | 108.6° | 109.5° |
| H152 | C52 | H252 | 109.5° | 109.5° |
| C54 | C53 | H153 | 108.6° | 109.4° |
| C54 | C53 | H253 | 108.6° | 109.5° |
| C53 | C54 | C49 | 113.3° | 109.5° |
| C53 | C54 | H154 | 108.5° | 109.5° |
| C53 | C54 | H254 | 108.6° | 109.5° |
| H153 | C53 | H253 | 109.5° | 109.5° |
| C49 | C54 | H154 | 108.5° | 109.4° |
| C49 | C54 | H254 | 108.5° | 109.5° |
| H154 | C54 | H254 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | C06 | 180.0° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 179.9° |
| C01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | C06 | C05 | 0.2° | 0.6° |
| C02 | C01 | C06 | H06 | 179.8° | 179.9° |
| H01 | C01 | C02 | C03 | 180.0° | 179.9° |
| H01 | C01 | C02 | H02 | 0.0° | 0.0° |
| H01 | C01 | C06 | C05 | 179.9° | 179.7° |
| H01 | C01 | C06 | H06 | 0.1° | 0.2° |
| C02 | C03 | H03 | C04 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C01 | C06 | 0.0° | 0.4° |
| H02 | C02 | C03 | H03 | 0.2° | 0.1° |
| H02 | C02 | C03 | C04 | 179.8° | 180.0° |
| H02 | C02 | C01 | C06 | 180.0° | 179.8° |
| H03 | C03 | C04 | C07 | 0.0° | 0.1° |
| H03 | C03 | C04 | C05 | 179.8° | 180.0° |
| C07 | C04 | C03 | C05 | 179.9° | 179.9° |
| C07 | C04 | C05 | H05 | 0.1° | 0.0° |
| C07 | C04 | C05 | C06 | 179.9° | 179.7° |
| C04 | C07 | C08 | H107 | 180.0° | 180.0° |
| C04 | C07 | C08 | C09 | 147.5° | 180.0° |
| C04 | C07 | C08 | H108 | 32.5° | 0.1° |
| C03 | C04 | C05 | H05 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C03 | C04 | C07 | C08 | 102.4° | 180.0° |
| C03 | C04 | C07 | H107 | 77.6° | 0.0° |
| C04 | C05 | H05 | C06 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| C05 | C04 | C07 | C08 | 77.4° | 0.1° |
| C05 | C04 | C07 | H107 | 102.6° | 179.9° |
| H05 | C05 | C06 | C01 | 179.9° | 179.7° |
| H05 | C05 | C06 | H06 | 0.1° | 0.2° |
| C05 | C06 | C01 | H06 | 180.0° | 179.4° |
| C07 | C08 | C09 | H108 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 141.2° | 125.0° |
| C07 | C08 | C09 | H109 | 21.6° | 115.0° |
| C07 | C08 | C09 | H209 | 99.2° | 5.0° |
| C08 | C09 | C10 | H109 | 119.6° | 120.0° |
| C08 | C09 | C10 | H209 | 119.6° | 120.0° |
| C08 | C09 | H109 | H209 | 121.3° | 119.9° |
| C08 | C09 | C10 | H10 | 103.8° | 54.9° |
| C08 | C09 | C10 | C11 | 135.0° | 175.3° |
| C08 | C09 | C10 | N32 | 13.5° | 65.2° |
| C09 | C08 | C07 | H107 | 32.5° | 0.0° |
| C10 | C09 | H109 | H209 | 121.3° | 120.0° |
| C09 | C10 | H10 | C11 | 126.0° | 120.3° |
| C09 | C10 | H10 | N32 | 116.1° | 120.2° |
| C09 | C10 | C11 | N32 | 120.6° | 119.8° |
| C09 | C10 | C11 | N13 | 86.3° | 49.2° |
| C09 | C10 | C11 | O12 | 94.1° | 130.8° |
| C09 | C10 | N32 | C30 | 171.3° | 71.7° |
| C09 | C10 | N32 | HN32 | 8.7° | 108.3° |
| C10 | C09 | C08 | H108 | 38.8° | 55.0° |
| H109 | C09 | C10 | H10 | 15.8° | 65.1° |
| H109 | C09 | C10 | C11 | 105.5° | 55.3° |
| H109 | C09 | C10 | N32 | 133.1° | 174.8° |
| H109 | C09 | C08 | H108 | 158.3° | 65.0° |
| H209 | C09 | C10 | H10 | 136.7° | 175.0° |
| H209 | C09 | C10 | C11 | 15.4° | 64.7° |
| H209 | C09 | C10 | N32 | 106.0° | 54.8° |
| H209 | C09 | C08 | H108 | 80.8° | 175.1° |
| H10 | C10 | C11 | N32 | 118.1° | 119.9° |
| H10 | C10 | C11 | N13 | 35.0° | 71.1° |
| H10 | C10 | C11 | O12 | 144.6° | 108.9° |
| H10 | C10 | N32 | C30 | 72.0° | 168.1° |
| H10 | C10 | N32 | HN32 | 108.0° | 11.9° |
| C10 | C11 | N13 | O12 | 179.6° | 180.0° |
| C10 | C11 | N13 | C14 | 178.9° | 180.0° |
| C10 | C11 | N13 | HN13 | 1.1° | 0.0° |
| C11 | C10 | N32 | C30 | 45.5° | 48.1° |
| C11 | C10 | N32 | HN32 | 134.6° | 131.9° |
| C11 | N13 | C14 | HN13 | 180.0° | 180.0° |
| C11 | N13 | C14 | H14 | 171.7° | 37.3° |
| C11 | N13 | C14 | C15 | 58.5° | 82.5° |
| N13 | C11 | C10 | N32 | 153.1° | 169.1° |
| C11 | N13 | C14 | C48 | 70.8° | 157.6° |
| O12 | C11 | N13 | C14 | 0.8° | 0.0° |
| O12 | C11 | N13 | HN13 | 179.2° | 180.0° |
| O12 | C11 | C10 | N32 | 26.5° | 10.9° |
| N13 | C14 | H14 | C15 | 114.6° | 119.2° |
| N13 | C14 | H14 | C48 | 124.2° | 120.3° |
| N13 | C14 | C15 | C48 | 130.5° | 119.8° |
| N13 | C14 | C15 | N17 | 131.5° | 164.6° |
| N13 | C14 | C15 | O16 | 48.2° | 15.4° |
| N13 | C14 | C48 | H148 | 104.8° | 55.0° |
| N13 | C14 | C48 | H248 | 135.6° | 175.0° |
| N13 | C14 | C48 | C49 | 15.4° | 65.0° |
| HN13 | N13 | C14 | H14 | 8.3° | 142.7° |
| HN13 | N13 | C14 | C15 | 121.5° | 97.5° |
| HN13 | N13 | C14 | C48 | 109.2° | 22.4° |
| H14 | C14 | C15 | C48 | 115.7° | 120.4° |
| H14 | C14 | C15 | N17 | 17.8° | 75.6° |
| H14 | C14 | C15 | O16 | 161.9° | 104.3° |
| H14 | C14 | C48 | H148 | 137.2° | 175.3° |
| H14 | C14 | C48 | H248 | 17.5° | 64.6° |
| H14 | C14 | C48 | C49 | 102.6° | 55.3° |
| C14 | C15 | N17 | O16 | 179.7° | 180.0° |
| C14 | C15 | N17 | HN17 | 0.5° | 0.3° |
| C14 | C15 | N17 | C18 | 179.5° | 178.8° |
| C15 | C14 | C48 | H148 | 21.5° | 64.2° |
| C15 | C14 | C48 | H248 | 98.1° | 55.8° |
| C15 | C14 | C48 | C49 | 141.7° | 175.7° |
| C15 | N17 | HN17 | C18 | 180.0° | 179.0° |
| C15 | N17 | C18 | C19 | 58.3° | 57.2° |
| C15 | N17 | C18 | H18 | 177.0° | 177.4° |
| C15 | N17 | C18 | C36 | 66.3° | 62.3° |
| N17 | C15 | C14 | C48 | 97.9° | 44.8° |
| O16 | C15 | N17 | HN17 | 179.8° | 179.8° |
| O16 | C15 | N17 | C18 | 0.2° | 1.2° |
| O16 | C15 | C14 | C48 | 82.4° | 135.3° |
| HN17 | N17 | C18 | C19 | 121.7° | 121.9° |
| HN17 | N17 | C18 | H18 | 3.0° | 1.7° |
| HN17 | N17 | C18 | C36 | 113.7° | 118.7° |
| C19 | C18 | N17 | H18 | 118.6° | 120.2° |
| C19 | C18 | N17 | C36 | 124.6° | 119.5° |
| C19 | C18 | H18 | C36 | 119.6° | 120.6° |
| C18 | C19 | N21 | O20 | 179.3° | 179.9° |
| C18 | C19 | N21 | C22 | 179.5° | 180.0° |
| C18 | C19 | N21 | HN21 | 0.5° | 0.1° |
| C19 | C18 | C36 | C37 | 90.3° | 175.0° |
| C19 | C18 | C36 | H136 | 29.8° | 65.0° |
| C19 | C18 | C36 | H236 | 149.6° | 55.0° |
| N17 | C18 | H18 | C36 | 118.4° | 119.6° |
| N17 | C18 | C19 | N21 | 24.4° | 155.7° |
| N17 | C18 | C19 | O20 | 155.0° | 24.2° |
| N17 | C18 | C36 | C37 | 144.2° | 66.0° |
| N17 | C18 | C36 | H136 | 95.7° | 54.0° |
| N17 | C18 | C36 | H236 | 24.1° | 174.0° |
| H18 | C18 | C19 | N21 | 94.5° | 83.9° |
| H18 | C18 | C19 | O20 | 86.1° | 96.3° |
| H18 | C18 | C36 | C37 | 27.0° | 54.5° |
| H18 | C18 | C36 | H136 | 147.1° | 174.5° |
| H18 | C18 | C36 | H236 | 93.2° | 65.5° |
| C19 | N21 | C22 | HN21 | 180.0° | 179.9° |
| C19 | N21 | C22 | H122 | 109.0° | 170.7° |
| C19 | N21 | C22 | H222 | 131.8° | 50.3° |
| C19 | N21 | C22 | C23 | 11.4° | 69.6° |
| N21 | C19 | C18 | C36 | 148.3° | 36.8° |
| O20 | C19 | N21 | C22 | 0.2° | 0.1° |
| O20 | C19 | N21 | HN21 | 179.8° | 179.9° |
| O20 | C19 | C18 | C36 | 31.0° | 143.1° |
| N21 | C22 | H122 | H222 | 118.7° | 120.5° |
| N21 | C22 | H122 | C23 | 122.6° | 119.3° |
| N21 | C22 | H222 | C23 | 122.6° | 119.4° |
| N21 | C22 | C23 | H123 | 81.0° | 84.8° |
| N21 | C22 | C23 | H223 | 37.6° | 35.2° |
| N21 | C22 | C23 | C24 | 158.3° | 155.2° |
| HN21 | N21 | C22 | H122 | 71.0° | 9.2° |
| HN21 | N21 | C22 | H222 | 48.2° | 129.6° |
| HN21 | N21 | C22 | C23 | 168.6° | 110.5° |
| H122 | C22 | H222 | C23 | 118.7° | 120.2° |
| H122 | C22 | C23 | H123 | 158.5° | 155.4° |
| H122 | C22 | C23 | H223 | 82.8° | 84.6° |
| H122 | C22 | C23 | C24 | 37.9° | 35.4° |
| H222 | C22 | C23 | H123 | 39.4° | 35.2° |
| H222 | C22 | C23 | H223 | 158.1° | 155.2° |
| H222 | C22 | C23 | C24 | 81.3° | 84.8° |
| C22 | C23 | H123 | H223 | 117.9° | 120.0° |
| C22 | C23 | H123 | C24 | 124.1° | 119.8° |
| C22 | C23 | H223 | C24 | 124.1° | 119.9° |
| C22 | C23 | C24 | H24 | 55.8° | 45.2° |
| C22 | C23 | C24 | N25 | 63.2° | 165.2° |
| C22 | C23 | C24 | C33 | 172.9° | 74.6° |
| H123 | C23 | H223 | C24 | 117.9° | 120.1° |
| H123 | C23 | C24 | H24 | 64.9° | 74.8° |
| H123 | C23 | C24 | N25 | 176.2° | 45.3° |
| H123 | C23 | C24 | C33 | 52.2° | 165.4° |
| H223 | C23 | C24 | H24 | 176.4° | 165.2° |
| H223 | C23 | C24 | N25 | 57.5° | 74.8° |
| H223 | C23 | C24 | C33 | 66.4° | 45.3° |
| C23 | C24 | H24 | N25 | 124.0° | 120.4° |
| C23 | C24 | H24 | C33 | 121.0° | 119.9° |
| C23 | C24 | N25 | C33 | 126.7° | 120.1° |
| C23 | C24 | N25 | HN25 | 146.8° | 168.9° |
| C23 | C24 | N25 | C26 | 33.2° | 11.1° |
| C23 | C24 | C33 | N35 | 152.6° | 79.6° |
| C23 | C24 | C33 | O34 | 28.1° | 100.3° |
| H24 | C24 | N25 | C33 | 114.6° | 119.7° |
| H24 | C24 | N25 | HN25 | 28.1° | 48.8° |
| H24 | C24 | N25 | C26 | 151.9° | 131.3° |
| H24 | C24 | C33 | N35 | 35.6° | 40.3° |
| H24 | C24 | C33 | O34 | 145.1° | 139.8° |
| C24 | N25 | HN25 | C26 | 180.0° | 179.9° |
| C24 | N25 | C26 | O27 | 0.9° | 1.7° |
| C24 | N25 | C26 | C28 | 178.8° | 178.0° |
| N25 | C24 | C33 | N35 | 79.3° | 160.0° |
| N25 | C24 | C33 | O34 | 100.0° | 20.1° |
| HN25 | N25 | C26 | O27 | 179.1° | 178.2° |
| HN25 | N25 | C26 | C28 | 1.2° | 2.0° |
| HN25 | N25 | C24 | C33 | 86.5° | 70.9° |
| N25 | C26 | O27 | C28 | 179.6° | 179.7° |
| N25 | C26 | C28 | H28 | 76.1° | 2.0° |
| N25 | C26 | C28 | C29 | 103.9° | 177.8° |
| C26 | N25 | C24 | C33 | 93.5° | 109.0° |
| O27 | C26 | C28 | H28 | 103.5° | 177.8° |
| O27 | C26 | C28 | C29 | 76.5° | 2.5° |
| C26 | C28 | H28 | C29 | 180.0° | 179.8° |
| C26 | C28 | C29 | C30 | 0.6° | 0.4° |
| C26 | C28 | C29 | H29 | 179.4° | 179.8° |
| H28 | C28 | C29 | C30 | 179.4° | 179.4° |
| H28 | C28 | C29 | H29 | 0.6° | 0.4° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | O31 | 11.5° | 1.8° |
| C28 | C29 | C30 | N32 | 168.6° | 178.1° |
| C29 | C30 | O31 | N32 | 179.9° | 179.9° |
| C29 | C30 | N32 | C10 | 179.6° | 175.8° |
| C29 | C30 | N32 | HN32 | 0.4° | 4.2° |
| H29 | C29 | C30 | O31 | 168.5° | 178.0° |
| H29 | C29 | C30 | N32 | 11.5° | 2.1° |
| O31 | C30 | N32 | C10 | 0.3° | 4.3° |
| O31 | C30 | N32 | HN32 | 179.7° | 175.7° |
| C30 | N32 | C10 | HN32 | 180.0° | 180.0° |
| N35 | C33 | C24 | O34 | 179.3° | 179.9° |
| C33 | N35 | H135 | H235 | 180.0° | 179.9° |
| C24 | C33 | N35 | H135 | 179.3° | 0.1° |
| C24 | C33 | N35 | H235 | 0.7° | 180.0° |
| O34 | C33 | N35 | H135 | 0.0° | 179.9° |
| O34 | C33 | N35 | H235 | 180.0° | 0.1° |
| C37 | C36 | C18 | H136 | 120.1° | 120.0° |
| C37 | C36 | C18 | H236 | 120.1° | 120.0° |
| C37 | C36 | H136 | H236 | 119.6° | 120.0° |
| C36 | C37 | H137 | H237 | 119.6° | 120.0° |
| C36 | C37 | H137 | C38 | 120.9° | 120.0° |
| C36 | C37 | H237 | C38 | 120.9° | 120.0° |
| C36 | C37 | C38 | H138 | 44.1° | 60.0° |
| C36 | C37 | C38 | H238 | 164.2° | 60.0° |
| C36 | C37 | C38 | N39 | 75.8° | 180.0° |
| C18 | C36 | H136 | H236 | 119.6° | 120.0° |
| C18 | C36 | C37 | H137 | 19.4° | 60.0° |
| C18 | C36 | C37 | H237 | 100.3° | 60.0° |
| C18 | C36 | C37 | C38 | 139.6° | 180.0° |
| H136 | C36 | C37 | H137 | 100.7° | 180.0° |
| H136 | C36 | C37 | H237 | 139.6° | 60.0° |
| H136 | C36 | C37 | C38 | 19.4° | 60.0° |
| H236 | C36 | C37 | H137 | 139.5° | 60.0° |
| H236 | C36 | C37 | H237 | 19.8° | 180.0° |
| H236 | C36 | C37 | C38 | 100.3° | 60.0° |
| H137 | C37 | H237 | C38 | 119.6° | 120.0° |
| H137 | C37 | C38 | H138 | 76.0° | 180.0° |
| H137 | C37 | C38 | H238 | 44.1° | 60.0° |
| H137 | C37 | C38 | N39 | 164.0° | 60.0° |
| H237 | C37 | C38 | H138 | 164.3° | 60.0° |
| H237 | C37 | C38 | H238 | 75.6° | 180.0° |
| H237 | C37 | C38 | N39 | 44.3° | 60.0° |
| C37 | C38 | H138 | H238 | 120.1° | 120.0° |
| C37 | C38 | H138 | N39 | 119.8° | 120.0° |
| C37 | C38 | H238 | N39 | 119.8° | 120.0° |
| C37 | C38 | N39 | HN39 | 85.5° | 0.0° |
| C37 | C38 | N39 | C40 | 94.6° | 180.0° |
| H138 | C38 | H238 | N39 | 120.1° | 120.0° |
| H138 | C38 | N39 | HN39 | 34.5° | 120.0° |
| H138 | C38 | N39 | C40 | 145.5° | 60.0° |
| H238 | C38 | N39 | HN39 | 154.6° | 120.0° |
| H238 | C38 | N39 | C40 | 25.4° | 60.0° |
| C38 | N39 | HN39 | C40 | 180.0° | 180.0° |
| C38 | N39 | C40 | O41 | 0.1° | 0.0° |
| C38 | N39 | C40 | C42 | 179.9° | 180.0° |
| HN39 | N39 | C40 | O41 | 179.9° | 180.0° |
| HN39 | N39 | C40 | C42 | 0.1° | 0.0° |
| N39 | C40 | O41 | C42 | 179.8° | 180.0° |
| N39 | C40 | C42 | C43 | 160.5° | 179.7° |
| N39 | C40 | C42 | N47 | 19.5° | 0.0° |
| O41 | C40 | C42 | C43 | 19.7° | 0.3° |
| O41 | C40 | C42 | N47 | 160.3° | 180.0° |
| C40 | C42 | C43 | N47 | 180.0° | 179.7° |
| C40 | C42 | C43 | H43 | 0.1° | 0.2° |
| C40 | C42 | C43 | N44 | 179.9° | 179.7° |
| C40 | C42 | N47 | C46 | 179.9° | 180.0° |
| C42 | C43 | H43 | N44 | 180.0° | 179.4° |
| C42 | C43 | N44 | C45 | 0.3° | 0.6° |
| C43 | C42 | N47 | C46 | 0.1° | 0.3° |
| H43 | C43 | N44 | C45 | 179.7° | 180.0° |
| H43 | C43 | C42 | N47 | 179.9° | 180.0° |
| C43 | N44 | C45 | C46 | 0.3° | 0.3° |
| C43 | N44 | C45 | H45 | 179.7° | 180.0° |
| N44 | C43 | C42 | N47 | 0.1° | 0.6° |
| N44 | C45 | C46 | H45 | 180.0° | 179.7° |
| N44 | C45 | C46 | N47 | 0.1° | 0.0° |
| N44 | C45 | C46 | H46 | 179.9° | 180.0° |
| C45 | C46 | N47 | H46 | 180.0° | 180.0° |
| C45 | C46 | N47 | C42 | 0.1° | 0.0° |
| H45 | C45 | C46 | N47 | 179.9° | 179.7° |
| H45 | C45 | C46 | H46 | 0.1° | 0.3° |
| H46 | C46 | N47 | C42 | 179.9° | 180.0° |
| C14 | C48 | H148 | H248 | 119.5° | 120.0° |
| C14 | C48 | H148 | C49 | 121.0° | 120.0° |
| C14 | C48 | H248 | C49 | 121.0° | 120.0° |
| C14 | C48 | C49 | H49 | 29.3° | 55.0° |
| C14 | C48 | C49 | C50 | 91.1° | 175.0° |
| C14 | C48 | C49 | C54 | 147.7° | 64.9° |
| H148 | C48 | H248 | C49 | 119.5° | 120.0° |
| H148 | C48 | C49 | H49 | 149.4° | 65.0° |
| H148 | C48 | C49 | C50 | 29.1° | 55.0° |
| H148 | C48 | C49 | C54 | 92.1° | 175.0° |
| H248 | C48 | C49 | H49 | 90.9° | 175.0° |
| H248 | C48 | C49 | C50 | 148.7° | 65.0° |
| H248 | C48 | C49 | C54 | 27.5° | 55.0° |
| C48 | C49 | H49 | C50 | 123.9° | 120.0° |
| C48 | C49 | H49 | C54 | 120.1° | 120.0° |
| C48 | C49 | C50 | C54 | 123.1° | 120.1° |
| C48 | C49 | C50 | H150 | 59.2° | 60.0° |
| C48 | C49 | C50 | H250 | 59.6° | 60.0° |
| C48 | C49 | C50 | C51 | 179.8° | 180.0° |
| C48 | C49 | C54 | C53 | 179.3° | NaN° |
| C48 | C49 | C54 | H154 | 60.1° | 60.0° |
| C48 | C49 | C54 | H254 | 58.7° | 60.0° |
| H49 | C49 | C50 | C54 | 116.6° | 119.9° |
| H49 | C49 | C50 | H150 | 61.1° | 60.0° |
| H49 | C49 | C50 | H250 | 179.9° | NaN° |
| H49 | C49 | C50 | C51 | 59.5° | 60.0° |
| H49 | C49 | C54 | C53 | 62.4° | 60.0° |
| H49 | C49 | C54 | H154 | 58.2° | 180.0° |
| H49 | C49 | C54 | H254 | 177.0° | 60.0° |
| C49 | C50 | H150 | H250 | 118.2° | 119.9° |
| C49 | C50 | H150 | C51 | 123.7° | 120.0° |
| C49 | C50 | H250 | C51 | 123.7° | 120.1° |
| C49 | C50 | C51 | H151 | 62.9° | 60.0° |
| C49 | C50 | C51 | H251 | 177.6° | 180.0° |
| C49 | C50 | C51 | C52 | 57.4° | 60.0° |
| C50 | C49 | C54 | C53 | 54.2° | 59.9° |
| C50 | C49 | C54 | H154 | 174.8° | 60.1° |
| C50 | C49 | C54 | H254 | 66.3° | 180.0° |
| H150 | C50 | H250 | C51 | 118.2° | 120.0° |
| H150 | C50 | C51 | H151 | 57.7° | 60.0° |
| H150 | C50 | C51 | H251 | 61.8° | 60.0° |
| H150 | C50 | C51 | C52 | 178.0° | 180.0° |
| H150 | C50 | C49 | C54 | 177.7° | 180.0° |
| H250 | C50 | C51 | H151 | 176.5° | 180.0° |
| H250 | C50 | C51 | H251 | 56.9° | 60.0° |
| H250 | C50 | C51 | C52 | 63.3° | 60.0° |
| H250 | C50 | C49 | C54 | 63.5° | 60.1° |
| C50 | C51 | H151 | H251 | 119.3° | 120.0° |
| C50 | C51 | H151 | C52 | 121.3° | 120.0° |
| C50 | C51 | H251 | C52 | 121.3° | 120.0° |
| C50 | C51 | C52 | C53 | 52.0° | 60.0° |
| C50 | C51 | C52 | H152 | 172.4° | 180.0° |
| C50 | C51 | C52 | H252 | 68.4° | 60.0° |
| C51 | C50 | C49 | C54 | 57.1° | 60.0° |
| H151 | C51 | H251 | C52 | 119.4° | 119.9° |
| H151 | C51 | C52 | C53 | 68.2° | 60.1° |
| H151 | C51 | C52 | H152 | 52.2° | 59.9° |
| H151 | C51 | C52 | H252 | 171.4° | NaN° |
| H251 | C51 | C52 | C53 | 172.2° | 180.0° |
| H251 | C51 | C52 | H152 | 67.4° | 60.0° |
| H251 | C51 | C52 | H252 | 51.8° | 60.1° |
| C51 | C52 | C53 | H152 | 120.4° | 120.0° |
| C51 | C52 | C53 | H252 | 120.4° | 120.0° |
| C51 | C52 | H152 | H252 | 118.8° | 120.0° |
| C51 | C52 | C53 | C54 | 50.6° | 59.9° |
| C51 | C52 | C53 | H153 | 69.9° | 60.0° |
| C51 | C52 | C53 | H253 | 171.1° | 180.0° |
| C53 | C52 | H152 | H252 | 118.7° | 120.0° |
| C52 | C53 | C54 | H153 | 120.5° | 119.9° |
| C52 | C53 | C54 | H253 | 120.5° | 120.1° |
| C52 | C53 | H153 | H253 | 118.4° | 120.0° |
| C52 | C53 | C54 | C49 | 52.8° | 59.9° |
| C52 | C53 | C54 | H154 | 173.4° | 60.1° |
| C52 | C53 | C54 | H254 | 67.7° | 180.0° |
| H152 | C52 | C53 | C54 | 171.0° | 180.0° |
| H152 | C52 | C53 | H153 | 50.5° | 60.0° |
| H152 | C52 | C53 | H253 | 68.5° | 60.0° |
| H252 | C52 | C53 | C54 | 69.8° | 60.0° |
| H252 | C52 | C53 | H153 | 169.6° | 180.0° |
| H252 | C52 | C53 | H253 | 50.7° | 60.0° |
| C54 | C53 | H153 | H253 | 118.4° | 120.0° |
| C53 | C54 | C49 | H154 | 120.5° | 120.0° |
| C53 | C54 | C49 | H254 | 120.6° | 120.0° |
| C53 | C54 | H154 | H254 | 118.3° | 120.0° |
| H153 | C53 | C54 | C49 | 67.7° | 60.0° |
| H153 | C53 | C54 | H154 | 52.9° | 180.0° |
| H153 | C53 | C54 | H254 | 171.8° | 60.0° |
| H253 | C53 | C54 | C49 | 173.3° | 180.0° |
| H253 | C53 | C54 | H154 | 66.1° | 60.0° |
| H253 | C53 | C54 | H254 | 52.8° | 60.0° |
| C49 | C54 | H154 | H254 | 118.2° | 120.0° |
| H107 | C07 | C08 | H108 | 147.5° | 180.0° |
