304
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | N18 | sing | 1.31Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.51Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.50Å | |
| C7 | N19 | sing | 1.40Å | 1.42Å | |
| C8 | C11 | sing | 1.46Å | 1.44Å | |
| C8 | S24 | sing | 1.76Å | 1.71Å | Aromatic |
| C9 | N18 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | N20 | sing | 1.38Å | 1.37Å | |
| C9 | S24 | sing | 1.71Å | 1.74Å | Aromatic |
| C10 | N21 | sing | 1.35Å | 1.38Å | |
| C10 | O22 | doub | 1.22Å | 1.23Å | |
| C11 | N19 | sing | 1.35Å | 1.39Å | |
| C11 | O23 | doub | 1.22Å | 1.23Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | N21 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | N20 | sing | 1.46Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 121.1° | 119.9° |
| C1 | C2 | C6 | 121.5° | 120.3° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | H2 | 119.3° | 119.8° |
| C1 | C5 | C3 | 118.1° | 119.8° |
| C1 | C5 | C10 | 122.8° | 120.1° |
| C5 | C1 | H1 | 119.5° | 120.0° |
| C2 | C6 | C7 | 117.8° | 120.2° |
| C2 | C6 | C12 | 119.1° | 119.9° |
| C6 | C2 | H2 | 119.3° | 119.9° |
| C5 | C3 | C7 | 121.4° | 119.8° |
| C3 | C5 | C10 | 119.1° | 120.1° |
| C5 | C3 | H3 | 119.3° | 120.1° |
| C3 | C7 | C6 | 120.2° | 120.0° |
| C3 | C7 | N19 | 119.3° | 120.0° |
| C7 | C3 | H3 | 119.3° | 120.1° |
| C8 | C4 | N18 | 115.9° | 114.0° |
| C4 | C8 | C11 | 131.3° | 126.1° |
| C4 | C8 | S24 | 109.6° | 107.8° |
| C8 | C4 | H4 | 122.0° | 123.0° |
| C4 | N18 | C9 | 111.2° | 117.3° |
| N18 | C4 | H4 | 122.1° | 123.0° |
| C5 | C10 | N21 | 117.8° | 120.0° |
| C5 | C10 | O22 | 120.1° | 120.0° |
| C7 | C6 | C12 | 123.2° | 119.9° |
| C6 | C7 | N19 | 120.5° | 120.0° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C6 | C12 | H12A | 109.5° | 109.5° |
| C6 | C12 | H12B | 109.5° | 109.5° |
| C7 | N19 | C11 | 120.8° | 120.0° |
| C7 | N19 | HN19 | 119.6° | 120.0° |
| C11 | C8 | S24 | 119.2° | 126.1° |
| C8 | C11 | N19 | 115.0° | 120.0° |
| C8 | C11 | O23 | 121.7° | 120.0° |
| C8 | S24 | C9 | 90.4° | 90.4° |
| N18 | C9 | N20 | 121.0° | 124.8° |
| N18 | C9 | S24 | 112.9° | 110.5° |
| N20 | C9 | S24 | 126.1° | 124.8° |
| C9 | N20 | C17 | 129.9° | 120.0° |
| C9 | N20 | HN20 | 103.1° | 120.0° |
| N21 | C10 | O22 | 122.0° | 120.0° |
| C10 | N21 | C15 | 122.0° | 120.0° |
| C10 | N21 | HN21 | 119.0° | 120.0° |
| N19 | C11 | O23 | 123.3° | 120.0° |
| C11 | N19 | HN19 | 119.6° | 120.0° |
| C13 | C16 | C17 | 111.0° | 109.5° |
| C16 | C13 | H13 | 109.5° | 109.5° |
| C16 | C13 | H13A | 109.5° | 109.5° |
| C16 | C13 | H13B | 109.4° | 109.5° |
| C13 | C16 | H16 | 109.0° | 109.4° |
| C13 | C16 | H16A | 108.7° | 109.4° |
| C14 | C17 | C16 | 111.3° | 109.5° |
| C14 | C17 | N20 | 112.5° | 109.5° |
| C17 | C14 | H14 | 109.5° | 109.5° |
| C17 | C14 | H14A | 109.5° | 109.5° |
| C17 | C14 | H14B | 109.5° | 109.5° |
| C14 | C17 | H17 | 106.3° | 109.5° |
| N21 | C15 | H15 | 109.5° | 109.5° |
| N21 | C15 | H15A | 109.5° | 109.4° |
| N21 | C15 | H15B | 109.4° | 109.5° |
| C15 | N21 | HN21 | 119.0° | 120.0° |
| C16 | C17 | N20 | 109.9° | 109.4° |
| C17 | C16 | H16 | 109.0° | 109.5° |
| C17 | C16 | H16A | 108.6° | 109.5° |
| C16 | C17 | H17 | 109.0° | 109.5° |
| N20 | C17 | H17 | 107.7° | 109.5° |
| C17 | N20 | HN20 | 103.1° | 120.0° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.4° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.4° |
| H16 | C16 | H16A | 110.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C6 | H2 | 180.0° | 179.9° |
| C2 | C1 | C5 | C3 | 0.8° | 0.0° |
| C2 | C1 | C5 | C10 | 179.4° | 180.0° |
| C1 | C2 | C6 | C7 | 0.2° | 0.0° |
| C1 | C2 | C6 | C12 | 179.2° | 180.0° |
| C5 | C1 | C2 | C6 | 0.4° | 0.0° |
| C1 | C5 | C3 | C10 | 178.6° | 180.0° |
| C1 | C5 | C3 | C7 | 1.0° | 0.0° |
| C1 | C5 | C10 | N21 | 12.9° | 0.0° |
| C1 | C5 | C10 | O22 | 166.4° | 180.0° |
| C5 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C5 | C3 | H3 | 179.0° | 180.0° |
| C2 | C6 | C7 | C3 | 0.3° | 0.0° |
| C2 | C6 | C7 | C12 | 179.4° | 180.0° |
| C2 | C6 | C7 | N19 | 179.5° | 179.9° |
| C6 | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | C6 | C12 | H12 | 34.2° | 89.9° |
| C2 | C6 | C12 | H12A | 154.2° | 150.0° |
| C2 | C6 | C12 | H12B | 85.8° | 30.0° |
| C5 | C3 | C7 | H3 | 180.0° | 180.0° |
| C5 | C3 | C7 | C6 | 0.7° | 0.0° |
| C5 | C3 | C7 | N19 | 179.9° | 179.9° |
| C3 | C5 | C10 | N21 | 168.5° | 180.0° |
| C3 | C5 | C10 | O22 | 12.1° | 0.0° |
| C3 | C5 | C1 | H1 | 179.2° | 179.7° |
| C7 | C3 | C5 | C10 | 179.6° | 180.0° |
| C3 | C7 | C6 | N19 | 179.2° | 179.9° |
| C3 | C7 | C6 | C12 | 179.0° | 180.0° |
| C3 | C7 | N19 | C11 | 62.4° | 34.7° |
| C3 | C7 | N19 | HN19 | 117.6° | 145.2° |
| C8 | C4 | N18 | H4 | 180.0° | 179.7° |
| C4 | C8 | C11 | S24 | 179.4° | 179.9° |
| C8 | C4 | N18 | C9 | 0.4° | 0.1° |
| C4 | C8 | S24 | C9 | 0.3° | 0.0° |
| C4 | C8 | C11 | N19 | 14.6° | 180.0° |
| C4 | C8 | C11 | O23 | 165.2° | 0.1° |
| N18 | C4 | C8 | C11 | 179.5° | 180.0° |
| N18 | C4 | C8 | S24 | 0.0° | 0.1° |
| C4 | N18 | C9 | N20 | 179.4° | 180.0° |
| C4 | N18 | C9 | S24 | 0.5° | 0.1° |
| C5 | C10 | N21 | O22 | 179.3° | 180.0° |
| C5 | C10 | N21 | C15 | 166.1° | 180.0° |
| C10 | C5 | C1 | H1 | 0.7° | 0.3° |
| C10 | C5 | C3 | H3 | 0.4° | 0.0° |
| C5 | C10 | N21 | HN21 | 13.9° | 0.0° |
| C6 | C7 | N19 | C11 | 118.4° | 145.1° |
| C7 | C6 | C2 | H2 | 179.8° | 179.9° |
| C6 | C7 | C3 | H3 | 179.3° | 180.0° |
| C7 | C6 | C12 | H12 | 145.1° | 90.1° |
| C7 | C6 | C12 | H12A | 25.2° | 30.0° |
| C7 | C6 | C12 | H12B | 94.8° | 150.0° |
| C6 | C7 | N19 | HN19 | 61.6° | 34.9° |
| C12 | C6 | C7 | N19 | 0.1° | 0.1° |
| C12 | C6 | C2 | H2 | 0.8° | 0.0° |
| C6 | C12 | H12 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12B | 120.0° | 120.0° |
| C6 | C12 | H12A | H12B | 120.0° | 120.0° |
| C7 | N19 | C11 | C8 | 177.5° | 175.5° |
| C7 | N19 | C11 | HN19 | 180.0° | 180.0° |
| C7 | N19 | C11 | O23 | 2.3° | 4.5° |
| N19 | C7 | C3 | H3 | 0.1° | 0.1° |
| C11 | C8 | S24 | C9 | 179.3° | 180.0° |
| C8 | C11 | N19 | O23 | 179.8° | 179.9° |
| C11 | C8 | C4 | H4 | 0.5° | 0.3° |
| C8 | C11 | N19 | HN19 | 2.4° | 4.6° |
| C8 | S24 | C9 | N18 | 0.5° | 0.0° |
| C8 | S24 | C9 | N20 | 179.3° | 180.0° |
| S24 | C8 | C11 | N19 | 166.0° | 0.0° |
| S24 | C8 | C11 | O23 | 14.2° | 180.0° |
| S24 | C8 | C4 | H4 | 180.0° | 179.7° |
| N18 | C9 | N20 | S24 | 178.7° | 180.0° |
| N18 | C9 | N20 | C17 | 154.0° | 0.0° |
| C9 | N18 | C4 | H4 | 179.6° | 179.8° |
| N18 | C9 | N20 | HN20 | 86.0° | 180.0° |
| C9 | N20 | C17 | C14 | 99.7° | 85.0° |
| C9 | N20 | C17 | C16 | 24.9° | 155.0° |
| C9 | N20 | C17 | HN20 | 120.0° | 180.0° |
| C9 | N20 | C17 | H17 | 143.6° | 35.0° |
| S24 | C9 | N20 | C17 | 27.3° | 180.0° |
| S24 | C9 | N20 | HN20 | 92.7° | 0.0° |
| C10 | N21 | C15 | HN21 | 180.0° | 179.9° |
| C10 | N21 | C15 | H15 | 49.8° | 60.0° |
| C10 | N21 | C15 | H15A | 70.2° | 60.0° |
| C10 | N21 | C15 | H15B | 169.8° | 180.0° |
| O22 | C10 | N21 | C15 | 13.2° | 0.0° |
| O22 | C10 | N21 | HN21 | 166.8° | 180.0° |
| O23 | C11 | N19 | HN19 | 177.8° | 175.5° |
| C13 | C16 | C17 | C14 | 164.0° | 175.0° |
| C13 | C16 | C17 | H16 | 120.0° | 120.0° |
| C13 | C16 | C17 | H16A | 119.4° | 120.0° |
| C13 | C16 | C17 | N20 | 70.7° | 65.0° |
| C16 | C13 | H13 | H13A | 120.0° | 120.1° |
| C16 | C13 | H13 | H13B | 120.0° | 120.0° |
| C16 | C13 | H13A | H13B | 120.0° | 120.1° |
| C13 | C16 | H16 | H16A | 119.4° | 119.9° |
| C13 | C16 | C17 | H17 | 47.1° | 55.0° |
| C14 | C17 | C16 | N20 | 125.2° | 120.0° |
| C14 | C17 | C16 | H17 | 116.9° | 120.0° |
| C14 | C17 | N20 | H17 | 116.8° | 120.1° |
| C17 | C14 | H14 | H14A | 120.0° | 120.0° |
| C17 | C14 | H14 | H14B | 120.0° | 120.0° |
| C17 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C17 | C16 | H16 | 44.0° | 55.0° |
| C14 | C17 | C16 | H16A | 76.6° | 65.0° |
| C14 | C17 | N20 | HN20 | 20.3° | 95.0° |
| N21 | C15 | H15 | H15A | 120.0° | 120.0° |
| N21 | C15 | H15 | H15B | 120.0° | 120.0° |
| N21 | C15 | H15A | H15B | 120.0° | 120.0° |
| C16 | C17 | N20 | H17 | 118.7° | 120.0° |
| C17 | C16 | C13 | H13 | 95.4° | 60.0° |
| C17 | C16 | C13 | H13A | 24.6° | 180.0° |
| C17 | C16 | C13 | H13B | 144.6° | 59.9° |
| C16 | C17 | C14 | H14 | 110.1° | 60.0° |
| C16 | C17 | C14 | H14A | 129.9° | 180.0° |
| C16 | C17 | C14 | H14B | 9.8° | 60.0° |
| C17 | C16 | H16 | H16A | 119.4° | 120.0° |
| C16 | C17 | N20 | HN20 | 144.9° | 25.0° |
| N20 | C17 | C14 | H14 | 13.7° | 60.0° |
| N20 | C17 | C14 | H14A | 106.3° | 60.0° |
| N20 | C17 | C14 | H14B | 133.6° | 180.0° |
| N20 | C17 | C16 | H16 | 169.2° | 175.0° |
| N20 | C17 | C16 | H16A | 48.6° | 55.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H13 | C13 | C16 | H16 | 24.6° | 180.0° |
| H13 | C13 | C16 | H16A | 145.2° | 60.1° |
| H13A | C13 | C16 | H16 | 144.6° | 60.0° |
| H13A | C13 | C16 | H16A | 94.8° | 59.9° |
| H13B | C13 | C16 | H16 | 95.4° | 60.1° |
| H13B | C13 | C16 | H16A | 25.2° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | C17 | H17 | 131.3° | 180.0° |
| H14A | C14 | C17 | H17 | 11.3° | 60.0° |
| H14B | C14 | C17 | H17 | 108.7° | 60.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H15 | C15 | N21 | HN21 | 130.2° | 120.0° |
| H15A | C15 | N21 | HN21 | 109.8° | 120.0° |
| H15B | C15 | N21 | HN21 | 10.2° | 0.1° |
| H16 | C16 | C17 | H17 | 72.9° | 65.0° |
| H16A | C16 | C17 | H17 | 166.5° | 175.0° |
| H17 | C17 | N20 | HN20 | 96.5° | 145.0° |
