J75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | N18 | sing | 1.48Å | 1.46Å | |
| C6 | N21 | sing | 1.39Å | 1.42Å | |
| N7 | C29 | sing | 1.47Å | 1.42Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C29 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.83Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| S14 | O15 | doub | 1.42Å | 1.54Å | |
| S14 | O16 | doub | 1.42Å | 1.48Å | |
| S14 | N17 | sing | 1.66Å | 1.64Å | |
| N18 | O19 | sing | 1.22Å | 1.21Å | |
| N18 | O20 | doub | 1.22Å | 1.32Å | |
| N21 | C22 | sing | 1.46Å | 1.42Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.44Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 120.8° |
| N1 | C2 | N3 | 120.9° | 122.0° |
| N1 | C2 | H2 | 119.6° | 119.0° |
| N1 | C6 | C5 | 120.0° | 119.0° |
| N1 | C6 | N21 | 123.2° | 120.5° |
| C2 | N3 | C4 | 121.6° | 120.8° |
| N3 | C2 | H2 | 119.5° | 119.0° |
| N3 | C4 | C5 | 119.0° | 119.0° |
| N3 | C4 | N7 | 120.9° | 120.5° |
| C5 | C4 | N7 | 120.1° | 120.5° |
| C4 | C5 | C6 | 117.9° | 118.3° |
| C4 | C5 | N18 | 123.4° | 120.9° |
| C4 | N7 | C29 | 121.5° | 120.0° |
| C4 | N7 | HN7 | 105.6° | 120.0° |
| C6 | C5 | N18 | 118.7° | 120.9° |
| C5 | C6 | N21 | 116.7° | 120.5° |
| C5 | N18 | O19 | 119.8° | 120.0° |
| C5 | N18 | O20 | 122.5° | 120.0° |
| C6 | N21 | C22 | 124.4° | 120.0° |
| C6 | N21 | HN21 | 104.8° | 120.0° |
| N7 | C29 | C8 | 109.7° | 109.4° |
| C29 | N7 | HN7 | 105.7° | 120.0° |
| N7 | C29 | H29 | 109.4° | 109.4° |
| N7 | C29 | H29A | 109.4° | 109.4° |
| C9 | C8 | C13 | 116.7° | 120.0° |
| C9 | C8 | C29 | 119.2° | 120.0° |
| C8 | C9 | C10 | 122.7° | 120.0° |
| C8 | C9 | H9 | 118.7° | 120.0° |
| C13 | C8 | C29 | 124.1° | 120.0° |
| C8 | C13 | C12 | 121.5° | 120.0° |
| C8 | C13 | H13 | 119.2° | 120.0° |
| C8 | C29 | H29 | 109.4° | 109.5° |
| C8 | C29 | H29A | 109.4° | 109.5° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C10 | C9 | H9 | 118.6° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | S14 | 117.4° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C12 | C11 | S14 | 123.5° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C11 | S14 | O15 | 104.8° | 106.4° |
| C11 | S14 | O16 | 108.8° | 106.4° |
| C11 | S14 | N17 | 103.8° | 107.2° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| O15 | S14 | O16 | 114.4° | 123.1° |
| O15 | S14 | N17 | 107.8° | 106.4° |
| O16 | S14 | N17 | 116.2° | 106.4° |
| S14 | N17 | HN17 | 109.5° | 120.0° |
| S14 | N17 | HN1A | 109.4° | 120.0° |
| O19 | N18 | O20 | 117.5° | 120.0° |
| N21 | C22 | C23 | 121.7° | 109.5° |
| C22 | N21 | HN21 | 104.8° | 120.0° |
| N21 | C22 | H22 | 105.5° | 109.5° |
| N21 | C22 | H22A | 105.6° | 109.5° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C22 | C23 | C28 | 121.5° | 120.0° |
| C23 | C22 | H22 | 105.6° | 109.5° |
| C23 | C22 | H22A | 105.6° | 109.4° |
| C24 | C23 | C28 | 118.0° | 120.0° |
| C23 | C24 | C25 | 121.4° | 120.0° |
| C23 | C24 | H24 | 119.3° | 120.0° |
| C23 | C28 | C27 | 120.9° | 120.0° |
| C23 | C28 | H28 | 119.5° | 120.0° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C25 | C24 | H24 | 119.3° | 120.0° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | C27 | 118.9° | 120.0° |
| C26 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | H26 | 120.5° | 120.0° |
| C26 | C27 | C28 | 120.3° | 120.0° |
| C27 | C26 | H26 | 120.6° | 120.0° |
| C26 | C27 | H27 | 119.8° | 120.0° |
| C28 | C27 | H27 | 119.8° | 120.0° |
| C27 | C28 | H28 | 119.5° | 120.0° |
| HN17 | N17 | HN1A | 109.5° | 120.0° |
| H22 | C22 | H22A | 113.1° | 109.4° |
| H29 | C29 | H29A | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | N21 | 179.3° | 180.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.1° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | C5 | N21 | 179.4° | 179.9° |
| N1 | C6 | C5 | N18 | 178.8° | 180.0° |
| N1 | C6 | N21 | C22 | 7.0° | 0.0° |
| C6 | N1 | C2 | H2 | 179.6° | 179.9° |
| N1 | C6 | N21 | HN21 | 113.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.1° |
| C2 | N3 | C4 | N7 | 179.5° | 179.9° |
| N3 | C4 | C5 | N7 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.8° | 0.0° |
| N3 | C4 | C5 | N18 | 179.0° | 180.0° |
| N3 | C4 | N7 | C29 | 1.9° | 0.0° |
| C4 | N3 | C2 | H2 | 179.9° | 179.9° |
| N3 | C4 | N7 | HN7 | 121.9° | 180.0° |
| C4 | C5 | C6 | N18 | 178.3° | 180.0° |
| C4 | C5 | C6 | N21 | 179.9° | 179.9° |
| C5 | C4 | N7 | C29 | 178.1° | 180.0° |
| C4 | C5 | N18 | O19 | 167.2° | 90.0° |
| C4 | C5 | N18 | O20 | 17.3° | 90.0° |
| C5 | C4 | N7 | HN7 | 58.1° | 0.0° |
| N7 | C4 | C5 | C6 | 179.2° | 180.0° |
| N7 | C4 | C5 | N18 | 0.9° | 0.0° |
| C4 | N7 | C29 | HN7 | 120.0° | 180.0° |
| C4 | N7 | C29 | C8 | 171.2° | 180.0° |
| C4 | N7 | C29 | H29 | 68.8° | 60.0° |
| C4 | N7 | C29 | H29A | 51.2° | 60.0° |
| C6 | C5 | N18 | O19 | 14.5° | 90.0° |
| C6 | C5 | N18 | O20 | 160.9° | 90.0° |
| C5 | C6 | N21 | C22 | 173.6° | 180.0° |
| C5 | C6 | N21 | HN21 | 66.4° | 0.1° |
| N18 | C5 | C6 | N21 | 1.8° | 0.1° |
| C5 | N18 | O19 | O20 | 175.7° | 180.0° |
| C6 | N21 | C22 | HN21 | 120.0° | 180.0° |
| C6 | N21 | C22 | C23 | 83.9° | 180.0° |
| C6 | N21 | C22 | H22 | 36.1° | 60.0° |
| C6 | N21 | C22 | H22A | 156.1° | 60.0° |
| N7 | C29 | C8 | C9 | 151.0° | 90.0° |
| N7 | C29 | C8 | C13 | 25.9° | 90.3° |
| N7 | C29 | C8 | H29 | 120.0° | 120.0° |
| N7 | C29 | C8 | H29A | 120.0° | 120.0° |
| N7 | C29 | H29 | H29A | 119.9° | 120.0° |
| C9 | C8 | C13 | C29 | 177.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.3° | 0.0° |
| C9 | C8 | C13 | C12 | 4.5° | 0.1° |
| C8 | C9 | C10 | H10 | 178.7° | 179.9° |
| C9 | C8 | C13 | H13 | 175.5° | 180.0° |
| C9 | C8 | C29 | H29 | 31.0° | 29.9° |
| C9 | C8 | C29 | H29A | 89.0° | 150.0° |
| C13 | C8 | C9 | C10 | 3.7° | 0.0° |
| C8 | C13 | C12 | C11 | 3.0° | 0.2° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C8 | C9 | H9 | 176.3° | 180.0° |
| C8 | C13 | C12 | H12 | 177.0° | 179.9° |
| C13 | C8 | C29 | H29 | 145.9° | 149.7° |
| C13 | C8 | C29 | H29A | 94.1° | 29.7° |
| C29 | C8 | C9 | C10 | 179.2° | 179.7° |
| C29 | C8 | C13 | C12 | 178.5° | 179.6° |
| C8 | C29 | N7 | HN7 | 51.2° | 0.0° |
| C29 | C8 | C9 | H9 | 0.9° | 0.4° |
| C29 | C8 | C13 | H13 | 1.5° | 0.3° |
| C8 | C29 | H29 | H29A | 119.9° | 120.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C9 | C10 | C11 | S14 | 179.3° | 180.0° |
| C10 | C11 | C12 | S14 | 178.8° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.2° |
| C10 | C11 | S14 | O15 | 161.5° | 156.5° |
| C10 | C11 | S14 | O16 | 75.7° | 23.6° |
| C10 | C11 | S14 | N17 | 48.6° | 90.0° |
| C11 | C10 | C9 | H9 | 178.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.5° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | S14 | O15 | 17.4° | 23.6° |
| C12 | C11 | S14 | O16 | 105.4° | 156.5° |
| C12 | C11 | S14 | N17 | 130.3° | 90.0° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C11 | C12 | C13 | H13 | 177.0° | 179.9° |
| S14 | C11 | C12 | C13 | 178.4° | 179.9° |
| C11 | S14 | O15 | O16 | 119.1° | 122.9° |
| C11 | S14 | O15 | N17 | 110.1° | 114.1° |
| C11 | S14 | O16 | N17 | 116.6° | 114.1° |
| S14 | C11 | C10 | H10 | 0.7° | 0.0° |
| S14 | C11 | C12 | H12 | 1.6° | 0.1° |
| C11 | S14 | N17 | HN17 | 180.0° | 0.1° |
| C11 | S14 | N17 | HN1A | 60.0° | 180.0° |
| O15 | S14 | O16 | N17 | 126.6° | 122.9° |
| O15 | S14 | N17 | HN17 | 69.2° | 113.6° |
| O15 | S14 | N17 | HN1A | 50.8° | 66.5° |
| O16 | S14 | N17 | HN17 | 60.7° | 113.5° |
| O16 | S14 | N17 | HN1A | 179.3° | 66.4° |
| S14 | N17 | HN17 | HN1A | 120.0° | 179.9° |
| N21 | C22 | C23 | H22 | 120.0° | 120.1° |
| N21 | C22 | C23 | H22A | 120.0° | 120.0° |
| N21 | C22 | C23 | C24 | 92.2° | 90.0° |
| N21 | C22 | C23 | C28 | 93.3° | 90.3° |
| N21 | C22 | H22 | H22A | 114.9° | 120.0° |
| C22 | C23 | C24 | C28 | 174.6° | 179.7° |
| C22 | C23 | C24 | C25 | 176.9° | 180.0° |
| C22 | C23 | C28 | C27 | 177.3° | 179.8° |
| C23 | C22 | N21 | HN21 | 156.1° | 0.0° |
| C23 | C22 | H22 | H22A | 114.9° | 120.0° |
| C22 | C23 | C24 | H24 | 3.1° | 0.0° |
| C22 | C23 | C28 | H28 | 2.7° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C24 | C23 | C28 | C27 | 2.7° | 0.5° |
| C24 | C23 | C22 | H22 | 27.8° | 30.0° |
| C24 | C23 | C22 | H22A | 147.8° | 150.0° |
| C23 | C24 | C25 | H25 | 179.7° | 179.9° |
| C24 | C23 | C28 | H28 | 177.3° | 179.7° |
| C28 | C23 | C24 | C25 | 2.2° | 0.3° |
| C23 | C28 | C27 | C26 | 0.8° | 0.4° |
| C23 | C28 | C27 | H28 | 180.0° | 179.8° |
| C28 | C23 | C22 | H22 | 146.7° | 149.7° |
| C28 | C23 | C22 | H22A | 26.7° | 29.7° |
| C28 | C23 | C24 | H24 | 177.8° | 179.7° |
| C23 | C28 | C27 | H27 | 179.2° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 2.3° | 0.1° |
| C24 | C25 | C26 | H26 | 177.7° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 1.8° | 0.1° |
| C26 | C25 | C24 | H24 | 179.7° | 180.0° |
| C25 | C26 | C27 | H27 | 178.2° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C27 | C26 | C25 | H25 | 177.7° | 180.0° |
| C26 | C27 | C28 | H28 | 179.2° | 179.8° |
| C28 | C27 | C26 | H26 | 178.2° | 179.8° |
| HN7 | N7 | C29 | H29 | 171.2° | 120.0° |
| HN7 | N7 | C29 | H29A | 68.8° | 120.0° |
| H9 | C9 | C10 | H10 | 1.3° | 0.0° |
| H12 | C12 | C13 | H13 | 3.0° | 0.2° |
| HN21 | N21 | C22 | H22 | 83.9° | 120.0° |
| HN21 | N21 | C22 | H22A | 36.1° | 120.0° |
| H24 | C24 | C25 | H25 | 0.3° | 0.1° |
| H25 | C25 | C26 | H26 | 2.2° | 0.1° |
| H26 | C26 | C27 | H27 | 1.8° | 0.0° |
| H27 | C27 | C28 | H28 | 0.8° | 0.1° |
