X78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N06 | C07 | sing | 1.35Å | 1.37Å | Aromatic |
| N06 | C05 | doub | 1.29Å | 1.35Å | Aromatic |
| C08 | C07 | doub | 1.41Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.37Å | 1.39Å | Aromatic |
| N04 | C05 | sing | 1.39Å | 1.40Å | |
| N04 | C02 | sing | 1.35Å | 1.44Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C07 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| C05 | S28 | sing | 1.76Å | 1.69Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | O03 | doub | 1.21Å | 1.21Å | |
| C27 | S28 | sing | 1.76Å | 1.72Å | Aromatic |
| C27 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.52Å | |
| O16 | C14 | doub | 1.22Å | 1.28Å | |
| C14 | O15 | sing | 1.35Å | 1.27Å | |
| C14 | C13 | sing | 1.46Å | 1.47Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C26 | sing | 1.47Å | 1.43Å | Aromatic |
| C13 | N17 | sing | 1.38Å | 1.32Å | Aromatic |
| C26 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C26 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N06 | C05 | 110.4° | 117.9° |
| N06 | C07 | C08 | 125.9° | 128.7° |
| N06 | C07 | C27 | 114.3° | 112.9° |
| N06 | C05 | N04 | 116.7° | 124.8° |
| N06 | C05 | S28 | 115.5° | 110.4° |
| C07 | C08 | C09 | 119.3° | 120.7° |
| C08 | C07 | C27 | 119.8° | 118.5° |
| C07 | C08 | H081 | 120.3° | 119.6° |
| C08 | C09 | C10 | 120.0° | 120.8° |
| C09 | C08 | H081 | 120.4° | 119.7° |
| C08 | C09 | H091 | 120.0° | 119.6° |
| C05 | N04 | C02 | 118.3° | 120.0° |
| N04 | C05 | S28 | 127.8° | 124.8° |
| C05 | N04 | H041 | 120.9° | 120.0° |
| N04 | C02 | C01 | 118.2° | 120.0° |
| N04 | C02 | O03 | 120.1° | 120.0° |
| C02 | N04 | H041 | 120.8° | 120.0° |
| C01 | C02 | O03 | 121.3° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C07 | C27 | S28 | 108.9° | 108.4° |
| C07 | C27 | C11 | 119.8° | 120.3° |
| C05 | S28 | C27 | 90.8° | 90.4° |
| C09 | C10 | C11 | 121.5° | 119.8° |
| C09 | C10 | H101 | 119.3° | 120.1° |
| C10 | C09 | H091 | 120.0° | 119.6° |
| S28 | C27 | C11 | 131.3° | 131.3° |
| C27 | C11 | C10 | 119.3° | 119.9° |
| C27 | C11 | C12 | 120.0° | 120.1° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C11 | C10 | H101 | 119.2° | 120.1° |
| C11 | C12 | C13 | 128.3° | 126.8° |
| C11 | C12 | C26 | 125.7° | 126.8° |
| O16 | C14 | O15 | 122.6° | 120.0° |
| O16 | C14 | C13 | 117.7° | 120.0° |
| O15 | C14 | C13 | 119.1° | 119.9° |
| C14 | O15 | H1 | 109.5° | 114.0° |
| C14 | C13 | C12 | 128.8° | 125.5° |
| C14 | C13 | N17 | 122.1° | 125.6° |
| C13 | C12 | C26 | 105.9° | 106.4° |
| C12 | C13 | N17 | 109.0° | 109.0° |
| C12 | C26 | C25 | 132.6° | 133.6° |
| C12 | C26 | C18 | 106.5° | 106.5° |
| C13 | N17 | C18 | 110.9° | 110.1° |
| C13 | N17 | H171 | 124.5° | 124.9° |
| C25 | C26 | C18 | 120.7° | 120.0° |
| C26 | C25 | C24 | 117.0° | 119.8° |
| C26 | C25 | H251 | 121.5° | 120.1° |
| C26 | C18 | N17 | 107.7° | 108.0° |
| C26 | C18 | C19 | 122.0° | 119.2° |
| C25 | C24 | C23 | 121.7° | 120.5° |
| C25 | C24 | H241 | 119.1° | 119.8° |
| C24 | C25 | H251 | 121.5° | 120.1° |
| N17 | C18 | C19 | 129.9° | 132.8° |
| C18 | N17 | H171 | 124.6° | 124.9° |
| C18 | C19 | C23 | 116.1° | 119.9° |
| C18 | C19 | C20 | 121.3° | 120.1° |
| C24 | C23 | C19 | 121.9° | 120.7° |
| C24 | C23 | H231 | 119.1° | 119.7° |
| C23 | C24 | H241 | 119.2° | 119.7° |
| C23 | C19 | C20 | 122.6° | 120.1° |
| C19 | C23 | H231 | 119.1° | 119.7° |
| C19 | C20 | C22 | 112.8° | 109.4° |
| C19 | C20 | C21 | 111.4° | 109.5° |
| C19 | C20 | H201 | 106.2° | 109.5° |
| C22 | C20 | C21 | 113.6° | 109.5° |
| C20 | C22 | H223 | 109.5° | 109.5° |
| C20 | C22 | H221 | 109.4° | 109.4° |
| C20 | C22 | H222 | 109.4° | 109.5° |
| C22 | C20 | H201 | 106.3° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.4° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.4° |
| C21 | C20 | H201 | 105.8° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.4° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N06 | C07 | C08 | C27 | 179.0° | 179.9° |
| N06 | C07 | C08 | C09 | 179.7° | 179.7° |
| C07 | N06 | C05 | N04 | 178.1° | 180.0° |
| C07 | N06 | C05 | S28 | 1.1° | 0.0° |
| N06 | C07 | C27 | S28 | 2.4° | 0.1° |
| N06 | C07 | C27 | C11 | 179.7° | 180.0° |
| N06 | C07 | C08 | H081 | 0.3° | 0.0° |
| C05 | N06 | C07 | C08 | 178.1° | 180.0° |
| N06 | C05 | N04 | S28 | 179.2° | 179.9° |
| N06 | C05 | N04 | C02 | 179.8° | 0.1° |
| C05 | N06 | C07 | C27 | 0.9° | 0.1° |
| N06 | C05 | S28 | C27 | 2.2° | 0.0° |
| N06 | C05 | N04 | H041 | 0.2° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 3.7° | 0.5° |
| C08 | C07 | C27 | S28 | 176.7° | 180.0° |
| C08 | C07 | C27 | C11 | 1.2° | 0.0° |
| C07 | C08 | C09 | H091 | 176.3° | 180.0° |
| C09 | C08 | C07 | C27 | 1.3° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 179.5° |
| C08 | C09 | C10 | C11 | 6.2° | 0.5° |
| C08 | C09 | C10 | H101 | 173.8° | 179.8° |
| C05 | N04 | C02 | H041 | 180.0° | 180.0° |
| C05 | N04 | C02 | C01 | 177.3° | 180.0° |
| C05 | N04 | C02 | O03 | 4.6° | 0.0° |
| N04 | C05 | S28 | C27 | 177.0° | 179.9° |
| N04 | C02 | C01 | O03 | 172.6° | 180.0° |
| C02 | N04 | C05 | S28 | 1.1° | 180.0° |
| N04 | C02 | C01 | H012 | 172.6° | 90.0° |
| N04 | C02 | C01 | H013 | 67.4° | 30.0° |
| N04 | C02 | C01 | H011 | 52.6° | 150.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N04 | H041 | 2.7° | 0.0° |
| C07 | C27 | S28 | C05 | 2.5° | 0.0° |
| C07 | C27 | S28 | C11 | 177.5° | 180.0° |
| C07 | C27 | C11 | C10 | 3.5° | 0.0° |
| C07 | C27 | C11 | C12 | 179.5° | 180.0° |
| C27 | C07 | C08 | H081 | 178.7° | 179.9° |
| C05 | S28 | C27 | C11 | 180.0° | 180.0° |
| S28 | C05 | N04 | H041 | 178.9° | 0.0° |
| C09 | C10 | C11 | C27 | 6.1° | 0.3° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 178.0° | 179.8° |
| C10 | C09 | C08 | H081 | 176.3° | 179.8° |
| O03 | C02 | C01 | H012 | 0.0° | 90.0° |
| O03 | C02 | C01 | H013 | 120.0° | 150.0° |
| O03 | C02 | C01 | H011 | 120.0° | 30.0° |
| O03 | C02 | N04 | H041 | 175.4° | 180.0° |
| S28 | C27 | C11 | C10 | 173.8° | 180.0° |
| S28 | C27 | C11 | C12 | 2.2° | 0.0° |
| C27 | C11 | C10 | C12 | 176.0° | 180.0° |
| C27 | C11 | C12 | C13 | 131.1° | 89.9° |
| C27 | C11 | C12 | C26 | 51.7° | 90.0° |
| C27 | C11 | C10 | H101 | 173.9° | 180.0° |
| C10 | C11 | C12 | C13 | 44.8° | 90.1° |
| C10 | C11 | C12 | C26 | 132.4° | 90.0° |
| C11 | C10 | C09 | H091 | 173.8° | 180.0° |
| C11 | C12 | C13 | C14 | 7.4° | 0.0° |
| C11 | C12 | C13 | C26 | 177.6° | 179.9° |
| C11 | C12 | C13 | N17 | 178.0° | 180.0° |
| C11 | C12 | C26 | C25 | 1.2° | 0.2° |
| C11 | C12 | C26 | C18 | 176.6° | 179.8° |
| C12 | C11 | C10 | H101 | 2.0° | 0.0° |
| O16 | C14 | O15 | C13 | 171.5° | 179.9° |
| O16 | C14 | C13 | C12 | 37.7° | 0.1° |
| O16 | C14 | C13 | N17 | 136.3° | 179.9° |
| O16 | C14 | O15 | H1 | 0.0° | 0.1° |
| O15 | C14 | C13 | C12 | 150.4° | 180.0° |
| O15 | C14 | C13 | N17 | 35.6° | 0.0° |
| C14 | C13 | C12 | N17 | 174.6° | 180.0° |
| C14 | C13 | C12 | C26 | 175.0° | 179.9° |
| C14 | C13 | N17 | C18 | 176.8° | 179.8° |
| C14 | C13 | N17 | H171 | 3.2° | 0.0° |
| C13 | C14 | O15 | H1 | 171.5° | 180.0° |
| C13 | C12 | C26 | C25 | 176.6° | 179.9° |
| C13 | C12 | C26 | C18 | 1.1° | 0.1° |
| C12 | C13 | N17 | C18 | 1.8° | 0.2° |
| C12 | C13 | N17 | H171 | 178.2° | 180.0° |
| C26 | C12 | C13 | N17 | 0.4° | 0.1° |
| C12 | C26 | C25 | C18 | 174.9° | 180.0° |
| C12 | C26 | C25 | C24 | 177.3° | 180.0° |
| C12 | C26 | C18 | N17 | 2.2° | 0.2° |
| C12 | C26 | C18 | C19 | 175.3° | 180.0° |
| C12 | C26 | C25 | H251 | 2.7° | 0.0° |
| C13 | N17 | C18 | C26 | 2.5° | 0.2° |
| C13 | N17 | C18 | H171 | 180.0° | 179.8° |
| C13 | N17 | C18 | C19 | 174.9° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C25 | C26 | C18 | N17 | 178.3° | 179.8° |
| C25 | C26 | C18 | C19 | 8.6° | 0.0° |
| C26 | C25 | C24 | C23 | 2.6° | 0.1° |
| C26 | C25 | C24 | H241 | 177.4° | 180.0° |
| C18 | C26 | C25 | C24 | 7.8° | 0.0° |
| C26 | C18 | N17 | C19 | 172.4° | 179.7° |
| C26 | C18 | C19 | C23 | 3.7° | 0.0° |
| C26 | C18 | C19 | C20 | 177.4° | 180.0° |
| C18 | C26 | C25 | H251 | 172.2° | 180.0° |
| C26 | C18 | N17 | H171 | 177.5° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | C19 | 2.1° | 0.1° |
| C25 | C24 | C23 | H231 | 177.8° | 180.0° |
| N17 | C18 | C19 | C23 | 175.1° | 179.7° |
| N17 | C18 | C19 | C20 | 6.0° | 0.2° |
| C18 | C19 | C23 | C24 | 1.6° | 0.1° |
| C18 | C19 | C23 | C20 | 178.9° | 179.9° |
| C18 | C19 | C20 | C22 | 99.2° | 120.0° |
| C18 | C19 | C20 | C21 | 131.6° | 120.0° |
| C18 | C19 | C23 | H231 | 178.4° | 180.0° |
| C18 | C19 | C20 | H201 | 16.9° | 0.1° |
| C19 | C18 | N17 | H171 | 5.1° | 0.3° |
| C24 | C23 | C19 | H231 | 180.0° | 179.9° |
| C24 | C23 | C19 | C20 | 177.3° | 180.0° |
| C23 | C24 | C25 | H251 | 177.4° | 179.9° |
| C23 | C19 | C20 | C22 | 82.0° | 60.0° |
| C23 | C19 | C20 | C21 | 47.2° | 60.0° |
| C19 | C23 | C24 | H241 | 177.9° | 180.0° |
| C23 | C19 | C20 | H201 | 161.9° | 180.0° |
| C19 | C20 | C22 | C21 | 128.0° | 120.0° |
| C19 | C20 | C22 | H201 | 116.0° | 119.9° |
| C19 | C20 | C21 | H201 | 115.0° | 120.0° |
| C20 | C19 | C23 | H231 | 2.7° | 0.1° |
| C19 | C20 | C22 | H223 | 180.0° | 60.0° |
| C19 | C20 | C22 | H221 | 60.0° | 180.0° |
| C19 | C20 | C22 | H222 | 60.0° | 60.0° |
| C19 | C20 | C21 | H211 | 180.0° | 60.0° |
| C19 | C20 | C21 | H212 | 60.0° | 60.0° |
| C19 | C20 | C21 | H213 | 60.0° | 180.0° |
| C22 | C20 | C21 | H201 | 116.3° | 120.0° |
| C20 | C22 | H223 | H221 | 120.0° | 119.9° |
| C20 | C22 | H223 | H222 | 120.0° | 120.1° |
| C20 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C20 | C21 | H211 | 51.2° | 60.0° |
| C22 | C20 | C21 | H212 | 68.8° | 180.0° |
| C22 | C20 | C21 | H213 | 171.2° | 60.0° |
| C21 | C20 | C22 | H223 | 52.0° | 59.9° |
| C21 | C20 | C22 | H221 | 172.0° | 60.0° |
| C21 | C20 | C22 | H222 | 68.0° | 180.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 6.2° | 0.2° |
| H231 | C23 | C24 | H241 | 2.2° | 0.0° |
| H241 | C24 | C25 | H251 | 2.6° | 0.0° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
| H223 | C22 | C20 | H201 | 64.0° | 180.0° |
| H221 | C22 | C20 | H201 | 56.0° | 60.1° |
| H222 | C22 | C20 | H201 | 176.0° | 59.9° |
| H211 | C21 | H212 | H213 | 119.9° | 120.0° |
| H211 | C21 | C20 | H201 | 65.0° | 180.0° |
| H212 | C21 | C20 | H201 | 174.9° | 60.0° |
| H213 | C21 | C20 | H201 | 55.0° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 3.7° | 0.2° |
