9H7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | doub | 1.56Å | 1.56Å | Aromatic |
| C10 | N51 | sing | 1.46Å | 1.46Å | Aromatic |
| C13 | C01 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | sing | 1.68Å | 1.68Å | |
| C13 | O12 | sing | 1.41Å | 1.41Å | |
| C15 | C14 | sing | 1.33Å | 1.33Å | |
| C15 | C25 | sing | 1.54Å | 1.54Å | |
| C15 | N16 | sing | 1.62Å | 1.62Å | |
| C17 | C02 | sing | 1.53Å | 1.53Å | |
| C17 | N16 | sing | 1.49Å | 1.49Å | |
| C17 | O18 | doub | 1.19Å | 1.19Å | |
| C20 | C03 | sing | 1.56Å | 1.56Å | |
| C20 | C04 | sing | 1.56Å | 1.56Å | |
| C21 | C22 | sing | 1.56Å | 1.56Å | |
| C21 | C04 | sing | 1.55Å | 1.55Å | |
| C22 | C05 | doub | 1.36Å | 1.36Å | |
| C01 | N16 | sing | 1.58Å | 1.58Å | |
| C02 | C19 | sing | 1.54Å | 1.54Å | |
| C02 | N36 | sing | 1.45Å | 1.45Å | |
| C03 | C19 | sing | 1.57Å | 1.57Å | |
| C05 | C06 | sing | 1.56Å | 1.56Å | |
| C06 | C07 | sing | 1.54Å | 1.54Å | |
| C06 | C23 | sing | 1.54Å | 1.54Å | |
| C07 | C23 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | doub | 1.46Å | 1.46Å | Aromatic |
| C08 | C52 | sing | 1.61Å | 1.61Å | Aromatic |
| C09 | S53 | sing | 1.56Å | 1.56Å | Aromatic |
| C11 | N44 | sing | 1.46Å | 1.46Å | Aromatic |
| C11 | O12 | sing | 1.42Å | 1.42Å | |
| C23 | C27 | sing | 1.54Å | 1.54Å | |
| C23 | N24 | sing | 1.50Å | 1.50Å | |
| C25 | N24 | sing | 1.46Å | 1.46Å | |
| C25 | O26 | doub | 1.19Å | 1.19Å | |
| C27 | N29 | sing | 1.27Å | 1.27Å | |
| C27 | O28 | doub | 1.38Å | 1.38Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | C35 | sing | 1.53Å | 1.53Å | |
| C33 | S30 | sing | 1.84Å | 1.84Å | |
| C34 | C35 | sing | 1.54Å | 1.54Å | |
| C37 | N36 | sing | 1.47Å | 1.47Å | |
| C37 | O38 | doub | 1.19Å | 1.19Å | |
| C37 | O39 | sing | 1.42Å | 1.42Å | |
| C40 | C41 | sing | 1.55Å | 1.55Å | |
| C40 | C42 | sing | 1.55Å | 1.55Å | |
| C40 | C43 | sing | 1.55Å | 1.55Å | |
| C40 | O39 | sing | 1.43Å | 1.43Å | |
| C45 | C46 | sing | 1.56Å | 1.56Å | Aromatic |
| C45 | C50 | sing | 1.52Å | 1.52Å | Aromatic |
| C45 | N44 | doub | 1.48Å | 1.48Å | Aromatic |
| C46 | C47 | doub | 1.54Å | 1.54Å | Aromatic |
| C47 | C48 | sing | 1.54Å | 1.54Å | Aromatic |
| C48 | C49 | doub | 1.53Å | 1.53Å | Aromatic |
| C49 | C50 | sing | 1.56Å | 1.56Å | Aromatic |
| C50 | N51 | doub | 1.48Å | 1.48Å | Aromatic |
| C52 | C54 | doub | 1.46Å | 1.46Å | Aromatic |
| C54 | S53 | sing | 1.56Å | 1.56Å | Aromatic |
| N29 | S30 | sing | 1.70Å | 1.70Å | |
| O31 | S30 | doub | 1.47Å | 1.47Å | |
| O32 | S30 | doub | 1.47Å | 1.47Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.10Å | 1.10Å | |
| C01 | H011 | sing | 1.10Å | 1.10Å | |
| C02 | H021 | sing | 1.10Å | 1.10Å | |
| C03 | H031 | sing | 1.10Å | 1.10Å | |
| C03 | H032 | sing | 1.10Å | 1.10Å | |
| C04 | H041 | sing | 1.10Å | 1.10Å | |
| C04 | H042 | sing | 1.10Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.10Å | 1.10Å | |
| C07 | H072 | sing | 1.10Å | 1.10Å | |
| C07 | H071 | sing | 1.10Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C33 | H331 | sing | 1.10Å | 1.10Å | |
| C34 | H342 | sing | 1.10Å | 1.10Å | |
| C34 | H341 | sing | 1.10Å | 1.10Å | |
| C35 | H351 | sing | 1.10Å | 1.10Å | |
| C35 | H352 | sing | 1.10Å | 1.10Å | |
| C41 | H412 | sing | 1.10Å | 1.10Å | |
| C41 | H413 | sing | 1.10Å | 1.10Å | |
| C41 | H411 | sing | 1.10Å | 1.10Å | |
| C42 | H422 | sing | 1.10Å | 1.10Å | |
| C42 | H423 | sing | 1.10Å | 1.10Å | |
| C42 | H421 | sing | 1.10Å | 1.10Å | |
| C43 | H433 | sing | 1.10Å | 1.10Å | |
| C43 | H432 | sing | 1.10Å | 1.10Å | |
| C43 | H431 | sing | 1.10Å | 1.10Å | |
| C46 | H461 | sing | 1.08Å | 1.08Å | |
| C47 | H471 | sing | 1.08Å | 1.08Å | |
| C48 | H481 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.08Å | 1.08Å | |
| C52 | H521 | sing | 1.08Å | 1.08Å | |
| C54 | H541 | sing | 1.08Å | 1.08Å | |
| N24 | H241 | sing | 1.00Å | 1.00Å | |
| N29 | H1 | sing | 1.00Å | 1.00Å | |
| N36 | H361 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 122.3° | 122.3° |
| C09 | C10 | N51 | 117.3° | 117.3° |
| C10 | C09 | C08 | 124.7° | 124.7° |
| C10 | C09 | S53 | 126.6° | 126.6° |
| C11 | C10 | N51 | 120.4° | 120.4° |
| C10 | C11 | N44 | 119.1° | 119.1° |
| C10 | C11 | O12 | 120.2° | 120.2° |
| C10 | N51 | C50 | 119.6° | 119.6° |
| C01 | C13 | C14 | 105.5° | 105.5° |
| C01 | C13 | O12 | 108.9° | 108.9° |
| C13 | C01 | N16 | 103.6° | 103.6° |
| C01 | C13 | H131 | 112.9° | 112.9° |
| C13 | C01 | H012 | 110.9° | 110.9° |
| C13 | C01 | H011 | 110.9° | 110.9° |
| C14 | C13 | O12 | 108.9° | 108.9° |
| C13 | C14 | C15 | 103.4° | 103.4° |
| C14 | C13 | H131 | 108.3° | 108.3° |
| C13 | C14 | H141 | 111.0° | 111.0° |
| C13 | C14 | H142 | 110.9° | 110.9° |
| C13 | O12 | C11 | 112.9° | 112.9° |
| O12 | C13 | H131 | 112.0° | 112.0° |
| C14 | C15 | C25 | 114.7° | 114.7° |
| C14 | C15 | N16 | 103.7° | 103.7° |
| C14 | C15 | H151 | 114.4° | 114.4° |
| C15 | C14 | H141 | 111.0° | 111.0° |
| C15 | C14 | H142 | 111.0° | 111.0° |
| C25 | C15 | N16 | 102.3° | 102.3° |
| C15 | C25 | N24 | 117.2° | 117.2° |
| C15 | C25 | O26 | 121.4° | 121.4° |
| C25 | C15 | H151 | 110.9° | 110.9° |
| C15 | N16 | C17 | 123.9° | 123.9° |
| C15 | N16 | C01 | 106.2° | 106.2° |
| N16 | C15 | H151 | 109.8° | 109.8° |
| C02 | C17 | N16 | 119.7° | 119.7° |
| C02 | C17 | O18 | 120.7° | 120.7° |
| C17 | C02 | C19 | 107.2° | 107.2° |
| C17 | C02 | N36 | 110.5° | 110.5° |
| C17 | C02 | H021 | 109.7° | 109.7° |
| N16 | C17 | O18 | 119.7° | 119.7° |
| C17 | N16 | C01 | 129.9° | 129.9° |
| C03 | C20 | C04 | 108.8° | 108.8° |
| C20 | C03 | C19 | 109.8° | 109.8° |
| C03 | C20 | H202 | 109.6° | 109.6° |
| C03 | C20 | H201 | 109.6° | 109.6° |
| C20 | C03 | H031 | 109.4° | 109.4° |
| C20 | C03 | H032 | 109.4° | 109.4° |
| C20 | C04 | C21 | 108.9° | 108.9° |
| C04 | C20 | H202 | 109.7° | 109.7° |
| C04 | C20 | H201 | 109.7° | 109.7° |
| C20 | C04 | H041 | 109.6° | 109.6° |
| C20 | C04 | H042 | 109.6° | 109.6° |
| C22 | C21 | C04 | 109.2° | 109.2° |
| C21 | C22 | C05 | 123.0° | 123.0° |
| C22 | C21 | H211 | 109.5° | 109.5° |
| C22 | C21 | H212 | 109.5° | 109.5° |
| C21 | C22 | H221 | 118.5° | 118.5° |
| C04 | C21 | H211 | 109.5° | 109.5° |
| C04 | C21 | H212 | 109.5° | 109.5° |
| C21 | C04 | H041 | 109.6° | 109.6° |
| C21 | C04 | H042 | 109.6° | 109.6° |
| C22 | C05 | C06 | 123.0° | 123.0° |
| C05 | C22 | H221 | 118.5° | 118.5° |
| C22 | C05 | H051 | 118.5° | 118.5° |
| N16 | C01 | H012 | 110.9° | 110.9° |
| N16 | C01 | H011 | 110.9° | 110.9° |
| C19 | C02 | N36 | 109.0° | 109.0° |
| C02 | C19 | C03 | 112.6° | 112.6° |
| C19 | C02 | H021 | 109.6° | 109.6° |
| C02 | C19 | H191 | 108.7° | 108.7° |
| C02 | C19 | H192 | 108.7° | 108.7° |
| C02 | N36 | C37 | 120.0° | 120.0° |
| N36 | C02 | H021 | 110.8° | 110.8° |
| C02 | N36 | H361 | 120.0° | 120.0° |
| C19 | C03 | H031 | 109.4° | 109.4° |
| C19 | C03 | H032 | 109.4° | 109.4° |
| C03 | C19 | H191 | 108.7° | 108.7° |
| C03 | C19 | H192 | 108.7° | 108.7° |
| C05 | C06 | C07 | 95.3° | 95.3° |
| C05 | C06 | C23 | 138.1° | 138.1° |
| C06 | C05 | H051 | 118.5° | 118.5° |
| C05 | C06 | H061 | 109.9° | 110.0° |
| C07 | C06 | C23 | 59.5° | 59.5° |
| C06 | C07 | C23 | 60.3° | 60.3° |
| C07 | C06 | H061 | 110.2° | 110.2° |
| C06 | C07 | H072 | 119.9° | 119.9° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C06 | C23 | C07 | 60.2° | 60.2° |
| C06 | C23 | C27 | 109.3° | 109.3° |
| C06 | C23 | N24 | 107.3° | 107.3° |
| C23 | C06 | H061 | 110.3° | 110.2° |
| C07 | C23 | C27 | 109.6° | 109.6° |
| C07 | C23 | N24 | 135.8° | 135.8° |
| C23 | C07 | H072 | 119.9° | 119.9° |
| C23 | C07 | H071 | 119.9° | 119.9° |
| C09 | C08 | C52 | 107.5° | 107.5° |
| C08 | C09 | S53 | 108.6° | 108.6° |
| C09 | C08 | H081 | 126.3° | 126.3° |
| C08 | C52 | C54 | 108.6° | 108.6° |
| C52 | C08 | H081 | 126.3° | 126.3° |
| C08 | C52 | H521 | 125.7° | 125.7° |
| C09 | S53 | C54 | 107.5° | 107.5° |
| N44 | C11 | O12 | 120.6° | 120.6° |
| C11 | N44 | C45 | 120.4° | 120.4° |
| C27 | C23 | N24 | 114.4° | 114.4° |
| C23 | C27 | N29 | 121.8° | 121.8° |
| C23 | C27 | O28 | 119.9° | 119.9° |
| C23 | N24 | C25 | 124.0° | 124.0° |
| C23 | N24 | H241 | 118.0° | 118.0° |
| N24 | C25 | O26 | 121.3° | 121.3° |
| C25 | N24 | H241 | 118.0° | 118.0° |
| N29 | C27 | O28 | 118.2° | 118.2° |
| C27 | N29 | S30 | 111.9° | 111.9° |
| C27 | N29 | H1 | 124.0° | 124.0° |
| C34 | C33 | C35 | 60.3° | 60.3° |
| C34 | C33 | S30 | 115.1° | 115.1° |
| C33 | C34 | C35 | 59.9° | 59.9° |
| C34 | C33 | H331 | 120.3° | 120.3° |
| C33 | C34 | H342 | 120.0° | 120.0° |
| C33 | C34 | H341 | 120.0° | 120.0° |
| C35 | C33 | S30 | 115.4° | 115.4° |
| C33 | C35 | C34 | 59.8° | 59.8° |
| C35 | C33 | H331 | 120.2° | 120.2° |
| C33 | C35 | H351 | 120.0° | 120.0° |
| C33 | C35 | H352 | 120.0° | 120.0° |
| C33 | S30 | N29 | 108.0° | 108.0° |
| C33 | S30 | O31 | 112.8° | 112.8° |
| C33 | S30 | O32 | 110.7° | 110.7° |
| S30 | C33 | H331 | 114.8° | 114.8° |
| C35 | C34 | H342 | 120.0° | 120.0° |
| C35 | C34 | H341 | 120.0° | 120.0° |
| C34 | C35 | H351 | 120.1° | 120.1° |
| C34 | C35 | H352 | 120.0° | 120.0° |
| N36 | C37 | O38 | 119.8° | 119.8° |
| N36 | C37 | O39 | 117.9° | 117.9° |
| C37 | N36 | H361 | 120.0° | 120.0° |
| O38 | C37 | O39 | 122.3° | 122.3° |
| C37 | O39 | C40 | 118.4° | 118.4° |
| C41 | C40 | C42 | 108.3° | 108.3° |
| C41 | C40 | C43 | 110.9° | 110.9° |
| C41 | C40 | O39 | 111.0° | 111.0° |
| C40 | C41 | H412 | 109.5° | 109.5° |
| C40 | C41 | H413 | 109.4° | 109.4° |
| C40 | C41 | H411 | 109.5° | 109.5° |
| C42 | C40 | C43 | 109.3° | 109.3° |
| C42 | C40 | O39 | 106.8° | 106.8° |
| C40 | C42 | H422 | 109.5° | 109.5° |
| C40 | C42 | H423 | 109.5° | 109.5° |
| C40 | C42 | H421 | 109.5° | 109.5° |
| C43 | C40 | O39 | 110.5° | 110.5° |
| C40 | C43 | H433 | 109.5° | 109.5° |
| C40 | C43 | H432 | 109.5° | 109.4° |
| C40 | C43 | H431 | 109.5° | 109.5° |
| C46 | C45 | C50 | 120.3° | 120.3° |
| C46 | C45 | N44 | 119.8° | 119.8° |
| C45 | C46 | C47 | 119.6° | 119.6° |
| C45 | C46 | H461 | 120.2° | 120.2° |
| C50 | C45 | N44 | 120.0° | 120.0° |
| C45 | C50 | C49 | 120.2° | 120.2° |
| C45 | C50 | N51 | 120.5° | 120.5° |
| C46 | C47 | C48 | 119.9° | 119.9° |
| C47 | C46 | H461 | 120.2° | 120.2° |
| C46 | C47 | H471 | 120.0° | 120.0° |
| C47 | C48 | C49 | 120.4° | 120.4° |
| C48 | C47 | H471 | 120.0° | 120.0° |
| C47 | C48 | H481 | 119.8° | 119.8° |
| C48 | C49 | C50 | 119.6° | 119.6° |
| C49 | C48 | H481 | 119.8° | 119.8° |
| C48 | C49 | H491 | 120.2° | 120.2° |
| C49 | C50 | N51 | 119.3° | 119.3° |
| C50 | C49 | H491 | 120.2° | 120.2° |
| C52 | C54 | S53 | 107.8° | 107.8° |
| C54 | C52 | H521 | 125.7° | 125.7° |
| C52 | C54 | H541 | 126.1° | 126.1° |
| S53 | C54 | H541 | 126.1° | 126.1° |
| N29 | S30 | O31 | 111.2° | 111.2° |
| N29 | S30 | O32 | 109.7° | 109.7° |
| S30 | N29 | H1 | 124.0° | 124.0° |
| O31 | S30 | O32 | 104.4° | 104.4° |
| H202 | C20 | H201 | 109.4° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.4° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H342 | C34 | H341 | 109.4° | 109.4° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H412 | C41 | H413 | 109.5° | 109.5° |
| H412 | C41 | H411 | 109.5° | 109.5° |
| H413 | C41 | H411 | 109.5° | 109.5° |
| H422 | C42 | H423 | 109.5° | 109.5° |
| H422 | C42 | H421 | 109.4° | 109.4° |
| H423 | C42 | H421 | 109.5° | 109.5° |
| H433 | C43 | H432 | 109.5° | 109.5° |
| H433 | C43 | H431 | 109.4° | 109.4° |
| H432 | C43 | H431 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | N51 | 179.9° | 179.9° |
| C10 | C09 | C08 | S53 | 179.7° | 179.7° |
| C10 | C09 | C08 | C52 | 179.8° | 179.8° |
| C09 | C10 | C11 | N44 | 179.4° | 179.4° |
| C09 | C10 | C11 | O12 | 0.1° | 0.1° |
| C09 | C10 | N51 | C50 | 179.4° | 179.4° |
| C10 | C09 | S53 | C54 | 179.8° | 179.8° |
| C10 | C09 | C08 | H081 | 0.2° | 0.2° |
| C10 | C11 | O12 | C13 | 174.6° | 174.6° |
| C11 | C10 | C09 | C08 | 165.8° | 165.8° |
| C11 | C10 | C09 | S53 | 13.8° | 13.8° |
| C10 | C11 | N44 | O12 | 179.3° | 179.3° |
| C10 | C11 | N44 | C45 | 0.1° | 0.1° |
| C11 | C10 | N51 | C50 | 0.5° | 0.5° |
| N51 | C10 | C09 | C08 | 14.1° | 14.1° |
| N51 | C10 | C09 | S53 | 166.3° | 166.3° |
| N51 | C10 | C11 | N44 | 0.5° | 0.5° |
| N51 | C10 | C11 | O12 | 179.8° | 179.8° |
| C10 | N51 | C50 | C45 | 0.2° | 0.2° |
| C10 | N51 | C50 | C49 | 180.0° | 180.0° |
| C01 | C13 | C14 | O12 | 116.8° | 116.8° |
| C01 | C13 | C14 | H131 | 121.1° | 121.1° |
| C01 | C13 | O12 | H131 | 125.6° | 125.6° |
| C01 | C13 | C14 | C15 | 45.0° | 45.0° |
| C13 | C01 | N16 | C15 | 10.7° | 10.7° |
| C13 | C01 | N16 | C17 | 170.2° | 170.2° |
| C13 | C01 | N16 | H012 | 119.0° | 119.0° |
| C13 | C01 | N16 | H011 | 119.1° | 119.0° |
| C01 | C13 | O12 | C11 | 155.0° | 155.0° |
| C13 | C01 | H012 | H011 | 122.7° | 122.7° |
| C01 | C13 | C14 | H141 | 164.0° | 164.0° |
| C01 | C13 | C14 | H142 | 74.0° | 74.0° |
| C14 | C13 | O12 | H131 | 119.8° | 119.8° |
| C13 | C14 | C15 | H141 | 119.0° | 119.0° |
| C13 | C14 | C15 | H142 | 119.0° | 119.0° |
| C13 | C14 | C15 | C25 | 145.0° | 145.0° |
| C13 | C14 | C15 | N16 | 34.3° | 34.3° |
| C14 | C13 | C01 | N16 | 30.0° | 30.0° |
| C14 | C13 | O12 | C11 | 90.4° | 90.4° |
| C13 | C14 | C15 | H151 | 85.3° | 85.3° |
| C14 | C13 | C01 | H012 | 89.1° | 89.1° |
| C14 | C13 | C01 | H011 | 149.0° | 149.0° |
| C13 | C14 | H141 | H142 | 122.8° | 122.8° |
| O12 | C13 | C14 | C15 | 71.8° | 71.8° |
| O12 | C13 | C01 | N16 | 86.8° | 86.8° |
| C13 | O12 | C11 | N44 | 6.1° | 6.1° |
| O12 | C13 | C01 | H012 | 154.1° | 154.1° |
| O12 | C13 | C01 | H011 | 32.2° | 32.2° |
| O12 | C13 | C14 | H141 | 47.2° | 47.2° |
| O12 | C13 | C14 | H142 | 169.2° | 169.2° |
| C14 | C15 | C25 | N16 | 111.6° | 111.6° |
| C14 | C15 | C25 | H151 | 131.4° | 131.4° |
| C14 | C15 | N16 | H151 | 122.6° | 122.6° |
| C14 | C15 | N16 | C17 | 160.7° | 160.7° |
| C14 | C15 | N16 | C01 | 18.5° | 18.5° |
| C14 | C15 | C25 | N24 | 124.9° | 124.9° |
| C14 | C15 | C25 | O26 | 57.1° | 57.1° |
| C15 | C14 | C13 | H131 | 166.1° | 166.1° |
| C15 | C14 | H141 | H142 | 122.8° | 122.8° |
| C25 | C15 | N16 | H151 | 117.8° | 117.8° |
| C25 | C15 | N16 | C17 | 41.1° | 41.1° |
| C25 | C15 | N16 | C01 | 138.0° | 138.0° |
| C15 | C25 | N24 | C23 | 177.2° | 177.2° |
| C15 | C25 | N24 | O26 | 177.9° | 177.9° |
| C25 | C15 | C14 | H141 | 96.0° | 96.0° |
| C25 | C15 | C14 | H142 | 26.0° | 26.0° |
| C15 | C25 | N24 | H241 | 2.8° | 2.8° |
| C15 | N16 | C17 | C02 | 177.5° | 177.5° |
| C15 | N16 | C17 | C01 | 179.0° | 179.0° |
| C15 | N16 | C17 | O18 | 0.5° | 0.5° |
| N16 | C15 | C25 | N24 | 123.5° | 123.5° |
| N16 | C15 | C25 | O26 | 54.4° | 54.4° |
| C15 | N16 | C01 | H012 | 108.4° | 108.4° |
| C15 | N16 | C01 | H011 | 129.7° | 129.7° |
| N16 | C15 | C14 | H141 | 153.4° | 153.4° |
| N16 | C15 | C14 | H142 | 84.7° | 84.7° |
| C02 | C17 | N16 | O18 | 178.0° | 178.0° |
| C02 | C17 | N16 | C01 | 1.5° | 1.5° |
| C17 | C02 | C19 | N36 | 119.7° | 119.7° |
| C17 | C02 | C19 | H021 | 118.9° | 118.9° |
| C17 | C02 | N36 | H021 | 121.8° | 121.8° |
| C17 | C02 | C19 | C03 | 53.4° | 53.4° |
| C17 | C02 | N36 | C37 | 80.7° | 80.7° |
| C17 | C02 | C19 | H191 | 173.9° | 173.9° |
| C17 | C02 | C19 | H192 | 67.0° | 67.0° |
| C17 | C02 | N36 | H361 | 99.4° | 99.4° |
| N16 | C17 | C02 | C19 | 120.0° | 120.0° |
| N16 | C17 | C02 | N36 | 121.3° | 121.3° |
| C17 | N16 | C15 | H151 | 76.6° | 76.6° |
| C17 | N16 | C01 | H012 | 70.8° | 70.8° |
| C17 | N16 | C01 | H011 | 51.1° | 51.2° |
| N16 | C17 | C02 | H021 | 1.1° | 1.1° |
| O18 | C17 | N16 | C01 | 179.4° | 179.4° |
| O18 | C17 | C02 | C19 | 58.0° | 58.0° |
| O18 | C17 | C02 | N36 | 60.7° | 60.7° |
| O18 | C17 | C02 | H021 | 176.8° | 176.8° |
| C03 | C20 | C04 | H202 | 119.9° | 119.9° |
| C03 | C20 | C04 | H201 | 119.9° | 119.9° |
| C03 | C20 | C04 | C21 | 64.3° | 64.3° |
| C20 | C03 | C19 | C02 | 173.4° | 173.4° |
| C20 | C03 | C19 | H031 | 120.0° | 120.1° |
| C20 | C03 | C19 | H032 | 120.1° | 120.1° |
| C03 | C20 | H202 | H201 | 120.3° | 120.3° |
| C20 | C03 | H031 | H032 | 119.9° | 119.9° |
| C03 | C20 | C04 | H041 | 55.7° | 55.7° |
| C03 | C20 | C04 | H042 | 175.8° | 175.8° |
| C20 | C03 | C19 | H191 | 66.2° | 66.2° |
| C20 | C03 | C19 | H192 | 52.9° | 52.9° |
| C20 | C04 | C21 | C22 | 174.3° | 174.3° |
| C20 | C04 | C21 | H041 | 119.9° | 119.9° |
| C20 | C04 | C21 | H042 | 119.9° | 119.9° |
| C04 | C20 | C03 | C19 | 107.0° | 107.0° |
| C04 | C20 | H202 | H201 | 120.4° | 120.4° |
| C20 | C04 | C21 | H211 | 65.8° | 65.8° |
| C20 | C04 | C21 | H212 | 54.3° | 54.3° |
| C04 | C20 | C03 | H031 | 132.9° | 133.0° |
| C04 | C20 | C03 | H032 | 13.1° | 13.1° |
| C20 | C04 | H041 | H042 | 120.3° | 120.3° |
| C22 | C21 | C04 | H211 | 119.9° | 119.9° |
| C22 | C21 | C04 | H212 | 119.9° | 119.9° |
| C21 | C22 | C05 | H221 | 180.0° | 180.0° |
| C21 | C22 | C05 | C06 | 0.5° | 0.5° |
| C22 | C21 | H211 | H212 | 120.1° | 120.1° |
| C22 | C21 | C04 | H041 | 65.8° | 65.8° |
| C22 | C21 | C04 | H042 | 54.3° | 54.3° |
| C21 | C22 | C05 | H051 | 179.5° | 179.5° |
| C04 | C21 | C22 | C05 | 110.2° | 110.2° |
| C21 | C04 | C20 | H202 | 175.8° | 175.8° |
| C21 | C04 | C20 | H201 | 55.6° | 55.6° |
| C04 | C21 | H211 | H212 | 120.1° | 120.1° |
| C04 | C21 | C22 | H221 | 69.8° | 69.8° |
| C21 | C04 | H041 | H042 | 120.3° | 120.3° |
| C22 | C05 | C06 | H051 | 180.0° | 180.0° |
| C22 | C05 | C06 | C07 | 152.8° | 152.8° |
| C22 | C05 | C06 | C23 | 158.3° | 158.3° |
| C05 | C22 | C21 | H211 | 9.7° | 9.7° |
| C05 | C22 | C21 | H212 | 129.9° | 129.9° |
| C22 | C05 | C06 | H061 | 39.0° | 39.0° |
| N16 | C01 | C13 | H131 | 148.1° | 148.1° |
| C01 | N16 | C15 | H151 | 104.2° | 104.2° |
| N16 | C01 | H012 | H011 | 122.7° | 122.7° |
| C19 | C02 | N36 | H021 | 120.6° | 120.6° |
| C02 | C19 | C03 | H191 | 120.5° | 120.5° |
| C02 | C19 | C03 | H192 | 120.4° | 120.4° |
| C19 | C02 | N36 | C37 | 161.8° | 161.8° |
| C02 | C19 | C03 | H031 | 66.6° | 66.6° |
| C02 | C19 | C03 | H032 | 53.3° | 53.3° |
| C02 | C19 | H191 | H192 | 118.6° | 118.6° |
| C19 | C02 | N36 | H361 | 18.2° | 18.2° |
| N36 | C02 | C19 | C03 | 173.1° | 173.1° |
| C02 | N36 | C37 | H361 | 180.0° | 180.0° |
| C02 | N36 | C37 | O38 | 6.7° | 6.7° |
| C02 | N36 | C37 | O39 | 172.0° | 172.0° |
| N36 | C02 | C19 | H191 | 66.4° | 66.4° |
| N36 | C02 | C19 | H192 | 52.6° | 52.6° |
| C19 | C03 | C20 | H202 | 133.1° | 133.1° |
| C19 | C03 | C20 | H201 | 12.9° | 12.9° |
| C03 | C19 | C02 | H021 | 65.5° | 65.5° |
| C19 | C03 | H031 | H032 | 119.9° | 119.8° |
| C03 | C19 | H191 | H192 | 118.6° | 118.6° |
| C05 | C06 | C07 | C23 | 144.3° | 144.3° |
| C05 | C06 | C07 | H061 | 113.5° | 113.6° |
| C05 | C06 | C23 | H061 | 162.6° | 162.6° |
| C05 | C06 | C23 | C27 | 41.7° | 41.7° |
| C05 | C06 | C23 | N24 | 166.2° | 166.2° |
| C06 | C05 | C22 | H221 | 179.5° | 179.5° |
| C05 | C06 | C07 | H072 | 34.7° | 34.7° |
| C05 | C06 | C07 | H071 | 106.2° | 106.2° |
| C07 | C06 | C23 | H061 | 102.2° | 102.2° |
| C06 | C07 | C23 | H072 | 109.5° | 109.5° |
| C06 | C07 | C23 | H071 | 109.6° | 109.6° |
| C07 | C06 | C23 | C27 | 102.1° | 102.1° |
| C07 | C06 | C23 | N24 | 133.4° | 133.4° |
| C07 | C06 | C05 | H051 | 27.2° | 27.2° |
| C06 | C07 | H072 | H071 | 144.6° | 144.6° |
| C06 | C23 | C27 | N24 | 120.2° | 120.2° |
| C06 | C23 | N24 | C25 | 52.9° | 52.9° |
| C06 | C23 | C27 | N29 | 115.0° | 115.0° |
| C06 | C23 | C27 | O28 | 67.1° | 67.1° |
| C23 | C06 | C05 | H051 | 21.7° | 21.7° |
| C06 | C23 | N24 | H241 | 127.1° | 127.1° |
| C07 | C23 | C27 | N24 | 175.5° | 175.5° |
| C07 | C23 | N24 | C25 | 117.6° | 117.6° |
| C07 | C23 | C27 | N29 | 179.2° | 179.2° |
| C07 | C23 | C27 | O28 | 2.9° | 2.9° |
| C23 | C07 | H072 | H071 | 144.6° | 144.6° |
| C07 | C23 | N24 | H241 | 62.4° | 62.4° |
| C09 | C08 | C52 | H081 | 180.0° | 180.0° |
| C09 | C08 | C52 | C54 | 0.0° | 0.0° |
| C08 | C09 | S53 | C54 | 0.2° | 0.2° |
| C09 | C08 | C52 | H521 | 180.0° | 180.0° |
| C52 | C08 | C09 | S53 | 0.1° | 0.1° |
| C08 | C52 | C54 | H521 | 180.0° | 180.0° |
| C08 | C52 | C54 | S53 | 0.1° | 0.1° |
| C08 | C52 | C54 | H541 | 179.9° | 179.9° |
| C09 | S53 | C54 | C52 | 0.2° | 0.2° |
| S53 | C09 | C08 | H081 | 179.9° | 179.9° |
| C09 | S53 | C54 | H541 | 179.8° | 179.8° |
| C11 | N44 | C45 | C46 | 179.7° | 179.7° |
| C11 | N44 | C45 | C50 | 0.2° | 0.2° |
| O12 | C11 | N44 | C45 | 179.5° | 179.5° |
| C11 | O12 | C13 | H131 | 29.4° | 29.4° |
| C27 | C23 | N24 | C25 | 68.5° | 68.5° |
| C23 | C27 | N29 | O28 | 177.9° | 177.9° |
| C23 | C27 | N29 | S30 | 179.2° | 179.2° |
| C27 | C23 | C06 | H061 | 155.7° | 155.7° |
| C27 | C23 | C07 | H072 | 8.0° | 8.0° |
| C27 | C23 | C07 | H071 | 148.9° | 148.9° |
| C27 | C23 | N24 | H241 | 111.5° | 111.5° |
| C23 | C27 | N29 | H1 | 0.8° | 0.8° |
| C23 | N24 | C25 | H241 | 180.0° | 180.0° |
| C23 | N24 | C25 | O26 | 0.7° | 0.7° |
| N24 | C23 | C27 | N29 | 5.3° | 5.3° |
| N24 | C23 | C27 | O28 | 172.6° | 172.6° |
| N24 | C23 | C06 | H061 | 31.2° | 31.2° |
| N24 | C23 | C07 | H072 | 166.1° | 166.1° |
| N24 | C23 | C07 | H071 | 25.2° | 25.2° |
| N24 | C25 | C15 | H151 | 6.5° | 6.5° |
| O26 | C25 | C15 | H151 | 171.4° | 171.4° |
| O26 | C25 | N24 | H241 | 179.3° | 179.3° |
| C27 | N29 | S30 | C33 | 175.2° | 175.2° |
| C27 | N29 | S30 | H1 | 180.0° | 180.0° |
| C27 | N29 | S30 | O31 | 50.9° | 50.9° |
| C27 | N29 | S30 | O32 | 64.1° | 64.1° |
| O28 | C27 | N29 | S30 | 1.3° | 1.3° |
| O28 | C27 | N29 | H1 | 178.7° | 178.7° |
| C34 | C33 | C35 | S30 | 105.6° | 105.6° |
| C34 | C33 | C35 | H331 | 109.9° | 109.9° |
| C34 | C33 | S30 | H331 | 146.1° | 146.1° |
| C33 | C34 | C35 | H342 | 109.4° | 109.5° |
| C33 | C34 | C35 | H341 | 109.5° | 109.5° |
| C34 | C33 | S30 | N29 | 101.6° | 101.6° |
| C34 | C33 | S30 | O31 | 21.7° | 21.7° |
| C34 | C33 | S30 | O32 | 138.4° | 138.4° |
| C33 | C34 | H342 | H341 | 144.7° | 144.8° |
| C34 | C33 | C35 | H351 | 109.4° | 109.4° |
| C34 | C33 | C35 | H352 | 109.4° | 109.4° |
| C35 | C33 | S30 | H331 | 146.5° | 146.5° |
| C35 | C33 | S30 | N29 | 169.0° | 169.0° |
| C35 | C33 | S30 | O31 | 45.7° | 45.7° |
| C35 | C33 | S30 | O32 | 71.0° | 71.0° |
| C33 | C35 | H351 | H352 | 144.8° | 144.8° |
| C33 | S30 | N29 | O31 | 124.3° | 124.3° |
| C33 | S30 | N29 | O32 | 120.7° | 120.7° |
| C33 | S30 | O31 | O32 | 120.3° | 120.3° |
| S30 | C33 | C34 | H342 | 3.3° | 3.3° |
| S30 | C33 | C34 | H341 | 144.4° | 144.4° |
| S30 | C33 | C35 | H351 | 145.0° | 145.0° |
| S30 | C33 | C35 | H352 | 3.8° | 3.8° |
| C33 | S30 | N29 | H1 | 4.8° | 4.8° |
| C35 | C34 | H342 | H341 | 144.8° | 144.7° |
| C34 | C35 | H351 | H352 | 144.9° | 144.9° |
| N36 | C37 | O38 | O39 | 178.7° | 178.7° |
| N36 | C37 | O39 | C40 | 162.3° | 162.3° |
| C37 | N36 | C02 | H021 | 41.2° | 41.2° |
| O38 | C37 | O39 | C40 | 19.0° | 19.0° |
| O38 | C37 | N36 | H361 | 173.3° | 173.3° |
| C37 | O39 | C40 | C41 | 45.2° | 45.2° |
| C37 | O39 | C40 | C42 | 163.0° | 163.0° |
| C37 | O39 | C40 | C43 | 78.2° | 78.2° |
| O39 | C37 | N36 | H361 | 8.0° | 8.0° |
| C41 | C40 | C42 | C43 | 120.9° | 120.9° |
| C41 | C40 | C42 | O39 | 119.6° | 119.6° |
| C41 | C40 | C43 | O39 | 123.5° | 123.5° |
| C40 | C41 | H412 | H413 | 120.0° | 120.0° |
| C40 | C41 | H412 | H411 | 120.0° | 120.0° |
| C40 | C41 | H413 | H411 | 120.0° | 120.0° |
| C41 | C40 | C42 | H422 | 180.0° | 180.0° |
| C41 | C40 | C42 | H423 | 60.0° | 60.0° |
| C41 | C40 | C42 | H421 | 60.0° | 60.0° |
| C41 | C40 | C43 | H433 | 180.0° | 180.0° |
| C41 | C40 | C43 | H432 | 60.0° | 60.0° |
| C41 | C40 | C43 | H431 | 60.0° | 60.0° |
| C42 | C40 | C43 | O39 | 117.2° | 117.2° |
| C42 | C40 | C41 | H412 | 180.0° | 180.0° |
| C42 | C40 | C41 | H413 | 60.0° | 60.0° |
| C42 | C40 | C41 | H411 | 60.0° | 60.0° |
| C40 | C42 | H422 | H423 | 120.0° | 120.0° |
| C40 | C42 | H422 | H421 | 120.0° | 120.0° |
| C40 | C42 | H423 | H421 | 120.0° | 120.0° |
| C42 | C40 | C43 | H433 | 60.7° | 60.7° |
| C42 | C40 | C43 | H432 | 59.3° | 59.3° |
| C42 | C40 | C43 | H431 | 179.3° | 179.3° |
| C43 | C40 | C41 | H412 | 60.1° | 60.1° |
| C43 | C40 | C41 | H413 | 59.9° | 59.9° |
| C43 | C40 | C41 | H411 | 179.9° | 179.9° |
| C43 | C40 | C42 | H422 | 59.1° | 59.1° |
| C43 | C40 | C42 | H423 | 179.1° | 179.1° |
| C43 | C40 | C42 | H421 | 60.9° | 60.9° |
| C40 | C43 | H433 | H432 | 120.0° | 120.0° |
| C40 | C43 | H433 | H431 | 120.0° | 120.0° |
| C40 | C43 | H432 | H431 | 120.0° | 120.0° |
| O39 | C40 | C41 | H412 | 63.1° | 63.1° |
| O39 | C40 | C41 | H413 | 176.9° | 176.9° |
| O39 | C40 | C41 | H411 | 56.9° | 56.9° |
| O39 | C40 | C42 | H422 | 60.4° | 60.4° |
| O39 | C40 | C42 | H423 | 59.6° | 59.6° |
| O39 | C40 | C42 | H421 | 179.6° | 179.6° |
| O39 | C40 | C43 | H433 | 56.5° | 56.5° |
| O39 | C40 | C43 | H432 | 176.6° | 176.5° |
| O39 | C40 | C43 | H431 | 63.4° | 63.4° |
| C46 | C45 | C50 | N44 | 179.4° | 179.4° |
| C45 | C46 | C47 | H461 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 0.0° | 0.0° |
| C46 | C45 | C50 | C49 | 0.2° | 0.2° |
| C46 | C45 | C50 | N51 | 179.6° | 179.6° |
| C45 | C46 | C47 | H471 | 180.0° | 180.0° |
| C50 | C45 | C46 | C47 | 0.2° | 0.2° |
| C45 | C50 | C49 | C48 | 0.0° | 0.0° |
| C45 | C50 | C49 | N51 | 179.8° | 179.8° |
| C50 | C45 | C46 | H461 | 179.8° | 179.8° |
| C45 | C50 | C49 | H491 | 180.0° | 180.0° |
| N44 | C45 | C46 | C47 | 179.6° | 179.6° |
| N44 | C45 | C50 | C49 | 179.6° | 179.6° |
| N44 | C45 | C50 | N51 | 0.2° | 0.2° |
| N44 | C45 | C46 | H461 | 0.4° | 0.4° |
| C46 | C47 | C48 | H471 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 0.2° | 0.2° |
| C46 | C47 | C48 | H481 | 179.8° | 179.8° |
| C47 | C48 | C49 | H481 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 0.2° | 0.2° |
| C48 | C47 | C46 | H461 | 180.0° | 180.0° |
| C47 | C48 | C49 | H491 | 179.8° | 179.8° |
| C48 | C49 | C50 | H491 | 180.0° | 180.0° |
| C48 | C49 | C50 | N51 | 179.8° | 179.8° |
| C49 | C48 | C47 | H471 | 179.8° | 179.8° |
| C50 | C49 | C48 | H481 | 179.8° | 179.8° |
| N51 | C50 | C49 | H491 | 0.1° | 0.1° |
| C52 | C54 | S53 | H541 | 180.0° | 180.0° |
| C54 | C52 | C08 | H081 | 180.0° | 180.0° |
| S53 | C54 | C52 | H521 | 179.9° | 179.9° |
| N29 | S30 | O31 | O32 | 118.2° | 118.2° |
| N29 | S30 | C33 | H331 | 44.5° | 44.5° |
| O31 | S30 | C33 | H331 | 167.8° | 167.8° |
| O31 | S30 | N29 | H1 | 129.1° | 129.1° |
| O32 | S30 | C33 | H331 | 75.5° | 75.5° |
| O32 | S30 | N29 | H1 | 115.9° | 115.9° |
| H131 | C13 | C01 | H012 | 29.0° | 29.0° |
| H131 | C13 | C01 | H011 | 92.9° | 92.9° |
| H131 | C13 | C14 | H141 | 74.9° | 74.9° |
| H131 | C13 | C14 | H142 | 47.1° | 47.1° |
| H151 | C15 | C14 | H141 | 33.8° | 33.8° |
| H151 | C15 | C14 | H142 | 155.7° | 155.7° |
| H202 | C20 | C03 | H031 | 13.0° | 13.0° |
| H202 | C20 | C03 | H032 | 106.9° | 106.9° |
| H202 | C20 | C04 | H041 | 64.2° | 64.2° |
| H202 | C20 | C04 | H042 | 55.9° | 55.9° |
| H201 | C20 | C03 | H031 | 107.1° | 107.1° |
| H201 | C20 | C03 | H032 | 133.0° | 133.0° |
| H201 | C20 | C04 | H041 | 175.5° | 175.5° |
| H201 | C20 | C04 | H042 | 64.3° | 64.3° |
| H211 | C21 | C22 | H221 | 170.3° | 170.3° |
| H211 | C21 | C04 | H041 | 54.1° | 54.1° |
| H211 | C21 | C04 | H042 | 174.3° | 174.3° |
| H212 | C21 | C22 | H221 | 50.1° | 50.1° |
| H212 | C21 | C04 | H041 | 174.3° | 174.3° |
| H212 | C21 | C04 | H042 | 65.6° | 65.6° |
| H221 | C22 | C05 | H051 | 0.5° | 0.5° |
| H021 | C02 | C19 | H191 | 55.0° | 55.0° |
| H021 | C02 | C19 | H192 | 174.1° | 174.1° |
| H021 | C02 | N36 | H361 | 138.8° | 138.8° |
| H031 | C03 | C19 | H191 | 53.9° | 53.9° |
| H031 | C03 | C19 | H192 | 173.0° | 173.0° |
| H032 | C03 | C19 | H191 | 173.8° | 173.8° |
| H032 | C03 | C19 | H192 | 67.1° | 67.1° |
| H051 | C05 | C06 | H061 | 141.0° | 141.0° |
| H061 | C06 | C07 | H072 | 148.3° | 148.3° |
| H061 | C06 | C07 | H071 | 7.3° | 7.4° |
| H081 | C08 | C52 | H521 | 0.0° | 0.0° |
| H331 | C33 | C34 | H342 | 140.8° | 140.8° |
| H331 | C33 | C34 | H341 | 0.3° | 0.3° |
| H331 | C33 | C35 | H351 | 0.4° | 0.4° |
| H331 | C33 | C35 | H352 | 140.7° | 140.7° |
| H342 | C34 | C35 | H351 | 141.2° | 141.1° |
| H342 | C34 | C35 | H352 | 0.0° | 0.1° |
| H341 | C34 | C35 | H351 | 0.1° | 0.1° |
| H341 | C34 | C35 | H352 | 141.1° | 141.1° |
| H412 | C41 | H413 | H411 | 120.0° | 120.0° |
| H422 | C42 | H423 | H421 | 120.0° | 120.0° |
| H433 | C43 | H432 | H431 | 120.0° | 120.0° |
| H461 | C46 | C47 | H471 | 0.0° | 0.0° |
| H471 | C47 | C48 | H481 | 0.2° | 0.2° |
| H481 | C48 | C49 | H491 | 0.2° | 0.2° |
| H521 | C52 | C54 | H541 | 0.1° | 0.1° |
