B98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.43Å | Aromatic |
| C18 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | N16 | sing | 1.39Å | 1.36Å | |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C6 | S7 | sing | 1.75Å | 1.71Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.44Å | |
| C8 | S7 | sing | 1.77Å | 1.71Å | Aromatic |
| C9 | N11 | sing | 1.31Å | 1.38Å | |
| C9 | O10 | doub | 1.22Å | 1.22Å | |
| C15 | C12 | sing | 1.51Å | 1.51Å | |
| C15 | N16 | sing | 1.44Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | N11 | sing | 1.44Å | 1.43Å | |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N14 | HN14 | sing | 1.01Å | 1.00Å | |
| N14 | HN1A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.3° | 120.2° |
| C4 | C5 | C6 | 116.3° | 120.3° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | H5 | 121.9° | 119.8° |
| C4 | C3 | C19 | 122.9° | 120.3° |
| C4 | C3 | O2 | 115.6° | 119.9° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C5 | C6 | C18 | 125.0° | 119.8° |
| C5 | C6 | S7 | 125.4° | 130.1° |
| C6 | C5 | H5 | 121.8° | 119.9° |
| C18 | C19 | C3 | 118.1° | 120.1° |
| C19 | C18 | C17 | 130.3° | 127.7° |
| C19 | C18 | C6 | 117.3° | 119.2° |
| C18 | C19 | H19 | 120.9° | 119.9° |
| C19 | C3 | O2 | 121.5° | 119.9° |
| C3 | C19 | H19 | 120.9° | 119.9° |
| C17 | C18 | C6 | 112.4° | 113.0° |
| C18 | C17 | C8 | 114.0° | 113.3° |
| C18 | C17 | N16 | 121.4° | 119.5° |
| C18 | C6 | S7 | 109.6° | 110.1° |
| C8 | C17 | N16 | 124.5° | 127.2° |
| C17 | C8 | C9 | 135.1° | 128.0° |
| C17 | C8 | S7 | 108.9° | 110.6° |
| C17 | N16 | C15 | 121.3° | 116.6° |
| C17 | N16 | HN16 | 105.7° | 111.0° |
| C3 | O2 | C1 | 106.4° | 117.0° |
| C6 | S7 | C8 | 95.0° | 93.0° |
| C9 | C8 | S7 | 116.0° | 121.4° |
| C8 | C9 | N11 | 118.7° | 130.8° |
| C8 | C9 | O10 | 121.0° | 114.6° |
| N11 | C9 | O10 | 120.3° | 114.6° |
| C9 | N11 | C12 | 126.6° | 127.5° |
| C9 | N11 | HN11 | 116.7° | 116.3° |
| C12 | C15 | N16 | 112.8° | 113.8° |
| C15 | C12 | C13 | 113.9° | 108.8° |
| C15 | C12 | N11 | 113.9° | 112.7° |
| C12 | C15 | H15 | 108.4° | 108.6° |
| C12 | C15 | H15A | 107.6° | 108.6° |
| C15 | C12 | H12 | 103.1° | 108.9° |
| N16 | C15 | H15 | 108.4° | 108.6° |
| N16 | C15 | H15A | 107.6° | 108.6° |
| C15 | N16 | HN16 | 105.7° | 111.0° |
| C13 | C12 | N11 | 110.0° | 108.8° |
| C12 | C13 | N14 | 105.4° | 109.5° |
| C13 | C12 | H12 | 107.7° | 108.8° |
| C12 | C13 | H13 | 110.9° | 109.5° |
| C12 | C13 | H13A | 111.7° | 109.5° |
| N11 | C12 | H12 | 107.6° | 108.7° |
| C12 | N11 | HN11 | 116.7° | 116.2° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H1A | 109.5° | 109.5° |
| O2 | C1 | H1B | 109.4° | 109.5° |
| N14 | C13 | H13 | 110.9° | 109.5° |
| N14 | C13 | H13A | 111.7° | 109.4° |
| C13 | N14 | HN14 | 109.5° | 111.0° |
| C13 | N14 | HN1A | 109.4° | 111.0° |
| H15 | C15 | H15A | 112.1° | 108.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H13 | C13 | H13A | 106.4° | 109.5° |
| HN14 | N14 | HN1A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C19 | 0.3° | 0.2° |
| C4 | C5 | C6 | C18 | 0.0° | 0.2° |
| C5 | C4 | C3 | O2 | 179.9° | 179.9° |
| C4 | C5 | C6 | S7 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C19 | C18 | 0.2° | 0.1° |
| C4 | C3 | C19 | O2 | 179.8° | 179.9° |
| C4 | C3 | O2 | C1 | 177.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | C19 | H19 | 179.8° | 180.0° |
| C5 | C6 | C18 | C19 | 0.1° | 0.2° |
| C5 | C6 | C18 | C17 | 180.0° | 179.7° |
| C5 | C6 | C18 | S7 | 179.9° | 179.9° |
| C5 | C6 | S7 | C8 | 179.7° | 179.8° |
| C6 | C5 | C4 | H4 | 179.9° | 179.8° |
| C18 | C19 | C3 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | C6 | 179.9° | 179.9° |
| C19 | C18 | C17 | C8 | 179.7° | 179.7° |
| C19 | C18 | C17 | N16 | 0.3° | 0.2° |
| C18 | C19 | C3 | O2 | 180.0° | 180.0° |
| C19 | C18 | C6 | S7 | 179.9° | 179.7° |
| C3 | C19 | C18 | C17 | 179.9° | 179.8° |
| C3 | C19 | C18 | C6 | 0.1° | 0.1° |
| C19 | C3 | O2 | C1 | 2.2° | 179.9° |
| C19 | C3 | C4 | H4 | 179.7° | 179.6° |
| C18 | C17 | C8 | N16 | 179.4° | 179.9° |
| C17 | C18 | C6 | S7 | 0.1° | 0.4° |
| C18 | C17 | C8 | C9 | 179.6° | 180.0° |
| C18 | C17 | C8 | S7 | 0.6° | 0.2° |
| C18 | C17 | N16 | C15 | 170.6° | 146.6° |
| C17 | C18 | C19 | H19 | 0.1° | 0.3° |
| C18 | C17 | N16 | HN16 | 50.6° | 85.0° |
| C6 | C18 | C17 | C8 | 0.3° | 0.4° |
| C6 | C18 | C17 | N16 | 179.7° | 179.7° |
| C18 | C6 | S7 | C8 | 0.3° | 0.3° |
| C18 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C18 | C19 | H19 | 180.0° | 179.8° |
| C17 | C8 | S7 | C6 | 0.5° | 0.1° |
| C17 | C8 | C9 | S7 | 179.0° | 179.8° |
| C17 | C8 | C9 | N11 | 31.4° | 1.6° |
| C17 | C8 | C9 | O10 | 149.3° | 178.3° |
| C8 | C17 | N16 | C15 | 10.1° | 33.3° |
| C8 | C17 | N16 | HN16 | 130.1° | 95.1° |
| N16 | C17 | C8 | C9 | 1.0° | 0.2° |
| N16 | C17 | C8 | S7 | 180.0° | 180.0° |
| C17 | N16 | C15 | C12 | 60.2° | 75.9° |
| C17 | N16 | C15 | HN16 | 120.0° | 128.4° |
| C17 | N16 | C15 | H15 | 179.8° | 45.2° |
| C17 | N16 | C15 | H15A | 58.4° | 163.0° |
| O2 | C3 | C4 | H4 | 0.1° | 0.3° |
| O2 | C3 | C19 | H19 | 0.0° | 0.1° |
| C3 | O2 | C1 | H1 | 18.5° | 60.0° |
| C3 | O2 | C1 | H1A | 138.5° | 60.0° |
| C3 | O2 | C1 | H1B | 101.5° | 180.0° |
| C6 | S7 | C8 | C9 | 179.7° | 179.8° |
| S7 | C6 | C5 | H5 | 0.1° | 0.2° |
| C8 | C9 | N11 | O10 | 179.3° | 180.0° |
| C8 | C9 | N11 | C12 | 24.5° | 4.6° |
| C8 | C9 | N11 | HN11 | 155.6° | 175.2° |
| S7 | C8 | C9 | N11 | 149.6° | 178.5° |
| S7 | C8 | C9 | O10 | 29.6° | 1.5° |
| C9 | N11 | C12 | C15 | 31.2° | 36.1° |
| C9 | N11 | C12 | C13 | 98.0° | 156.9° |
| C9 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C9 | N11 | C12 | H12 | 144.9° | 84.7° |
| O10 | C9 | N11 | C12 | 156.3° | 175.4° |
| O10 | C9 | N11 | HN11 | 23.7° | 4.8° |
| C12 | C15 | N16 | H15 | 120.0° | 121.1° |
| C12 | C15 | N16 | H15A | 118.6° | 121.1° |
| C15 | C12 | C13 | N11 | 129.3° | 123.2° |
| C15 | C12 | C13 | H12 | 113.7° | 118.5° |
| C15 | C12 | N11 | H12 | 113.7° | 120.8° |
| C15 | C12 | C13 | N14 | 63.6° | 177.8° |
| C12 | C15 | H15 | H15A | 118.7° | 117.9° |
| C15 | C12 | C13 | H13 | 56.4° | 62.2° |
| C15 | C12 | C13 | H13A | 174.9° | 57.9° |
| C12 | C15 | N16 | HN16 | 179.8° | 52.5° |
| C15 | C12 | N11 | HN11 | 148.8° | 143.8° |
| N16 | C15 | C12 | C13 | 46.8° | 163.3° |
| N16 | C15 | C12 | N11 | 80.4° | 75.9° |
| N16 | C15 | H15 | H15A | 118.6° | 117.8° |
| N16 | C15 | C12 | H12 | 163.2° | 44.9° |
| C13 | C12 | N11 | H12 | 117.1° | 118.4° |
| C12 | C13 | N14 | H13 | 120.0° | 120.0° |
| C12 | C13 | N14 | H13A | 121.5° | 120.0° |
| C13 | C12 | C15 | H15 | 73.1° | 75.6° |
| C13 | C12 | C15 | H15A | 165.4° | 42.2° |
| C12 | C13 | H13 | H13A | 121.7° | 120.1° |
| C13 | C12 | N11 | HN11 | 82.0° | 23.0° |
| C12 | C13 | N14 | HN14 | 46.4° | 173.2° |
| C12 | C13 | N14 | HN1A | 73.6° | 62.8° |
| N11 | C12 | C13 | N14 | 167.1° | 54.6° |
| N11 | C12 | C15 | H15 | 159.6° | 45.3° |
| N11 | C12 | C15 | H15A | 38.2° | 163.0° |
| N11 | C12 | C13 | H13 | 72.9° | 174.6° |
| N11 | C12 | C13 | H13A | 45.6° | 65.3° |
| O2 | C1 | H1 | H1A | 120.0° | 120.0° |
| O2 | C1 | H1 | H1B | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.0° |
| N14 | C13 | C12 | H12 | 50.1° | 63.7° |
| N14 | C13 | H13 | H13A | 121.7° | 119.9° |
| C13 | N14 | HN14 | HN1A | 120.0° | 124.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.3° |
| H15 | C15 | C12 | H12 | 43.2° | 166.0° |
| H15 | C15 | N16 | HN16 | 59.8° | 173.6° |
| H15A | C15 | C12 | H12 | 78.2° | 76.3° |
| H15A | C15 | N16 | HN16 | 61.6° | 68.6° |
| H12 | C12 | C13 | H13 | 170.1° | 56.3° |
| H12 | C12 | C13 | H13A | 71.4° | 176.3° |
| H12 | C12 | N11 | HN11 | 35.1° | 95.4° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H13 | C13 | N14 | HN14 | 166.4° | 53.2° |
| H13 | C13 | N14 | HN1A | 46.4° | 177.2° |
| H13A | C13 | N14 | HN14 | 75.2° | 66.8° |
| H13A | C13 | N14 | HN1A | 164.9° | 57.2° |
