4DH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | C9 | sing | 1.36Å | 1.33Å | Aromatic |
| N5 | C6 | sing | 1.38Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | N8 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N15 | C11 | sing | 1.46Å | 1.47Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O13 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | O14 | sing | 1.34Å | 1.23Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C16 | N15 | sing | 1.35Å | 1.33Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C17 | C16 | sing | 1.47Å | 1.53Å | |
| C16 | O18 | doub | 1.22Å | 1.23Å | |
| C22 | C17 | doub | 1.38Å | 1.32Å | Aromatic |
| N19 | C17 | sing | 1.37Å | 1.32Å | Aromatic |
| N20 | N19 | sing | 1.28Å | 1.23Å | Aromatic |
| N19 | C23 | sing | 1.46Å | 1.48Å | |
| C21 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | C21 | sing | 1.48Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.33Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 120.1° | 120.5° |
| C4 | C1 | H1 | 120.0° | 119.8° |
| C1 | C4 | C6 | 119.8° | 119.7° |
| C1 | C4 | H4 | 120.1° | 120.2° |
| C2 | C1 | H1 | 119.9° | 119.8° |
| C1 | C2 | C3 | 120.0° | 120.6° |
| C1 | C2 | H2 | 120.0° | 119.7° |
| C3 | C2 | H2 | 120.0° | 119.7° |
| C2 | C3 | C7 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C7 | C3 | H3 | 120.1° | 120.1° |
| C3 | C7 | C6 | 120.1° | 119.4° |
| C3 | C7 | N8 | 132.7° | 133.6° |
| C6 | C4 | H4 | 120.1° | 120.2° |
| C4 | C6 | N5 | 132.7° | 134.1° |
| C4 | C6 | C7 | 120.2° | 119.8° |
| C9 | N5 | C6 | 108.4° | 107.3° |
| N5 | C9 | N8 | 108.9° | 110.1° |
| N5 | C9 | C10 | 125.5° | 124.9° |
| C9 | N5 | HN5 | 125.8° | 126.4° |
| N5 | C6 | C7 | 107.1° | 106.0° |
| C6 | N5 | HN5 | 125.8° | 126.3° |
| C6 | C7 | N8 | 107.2° | 106.9° |
| C7 | N8 | C9 | 108.3° | 109.7° |
| N8 | C9 | C10 | 125.5° | 124.9° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H10A | 109.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.4° |
| C11 | C10 | H10A | 108.9° | 109.5° |
| C10 | C11 | N15 | 109.5° | 109.5° |
| C10 | C11 | C12 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.4° | 109.4° |
| H10 | C10 | H10A | 110.0° | 109.4° |
| N15 | C11 | C12 | 109.5° | 109.5° |
| N15 | C11 | H11 | 109.4° | 109.5° |
| C11 | N15 | C16 | 122.0° | 120.0° |
| C11 | N15 | HN15 | 119.0° | 120.0° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C11 | C12 | O13 | 120.4° | 120.0° |
| C11 | C12 | O14 | 120.4° | 120.0° |
| O13 | C12 | O14 | 119.1° | 120.0° |
| C12 | O14 | HO14 | 109.5° | 117.0° |
| C16 | N15 | HN15 | 119.1° | 120.0° |
| N15 | C16 | C17 | 115.0° | 120.0° |
| N15 | C16 | O18 | 124.1° | 120.0° |
| C17 | C16 | O18 | 121.0° | 119.9° |
| C16 | C17 | C22 | 125.8° | 126.8° |
| C16 | C17 | N19 | 125.8° | 126.8° |
| C22 | C17 | N19 | 108.4° | 106.4° |
| C17 | C22 | C21 | 104.9° | 105.3° |
| C17 | C22 | H22 | 127.5° | 127.3° |
| C17 | N19 | N20 | 110.0° | 109.9° |
| C17 | N19 | C23 | 125.0° | 125.0° |
| N20 | N19 | C23 | 125.0° | 125.1° |
| N19 | N20 | C21 | 108.4° | 110.8° |
| N19 | C23 | H23 | 109.5° | 109.5° |
| N19 | C23 | H23A | 109.5° | 109.5° |
| N19 | C23 | H23B | 109.5° | 109.5° |
| N20 | C21 | C24 | 125.9° | 126.2° |
| N20 | C21 | C22 | 108.3° | 107.6° |
| C24 | C21 | C22 | 125.8° | 126.2° |
| C21 | C24 | C25 | 120.0° | 120.1° |
| C21 | C24 | C29 | 120.0° | 120.1° |
| C21 | C22 | H22 | 127.6° | 127.4° |
| H23 | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| C25 | C24 | C29 | 120.0° | 119.8° |
| C24 | C25 | C26 | 120.0° | 119.9° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C24 | C29 | C28 | 120.0° | 119.9° |
| C24 | C29 | H29 | 120.0° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.1° |
| C25 | C26 | C27 | 120.0° | 120.1° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C27 | C26 | H26 | 120.0° | 119.9° |
| C26 | C27 | C28 | 120.0° | 120.2° |
| C26 | C27 | H27 | 120.0° | 119.8° |
| C28 | C27 | H27 | 120.0° | 119.9° |
| C27 | C28 | C29 | 120.0° | 120.1° |
| C27 | C28 | H28 | 120.0° | 119.9° |
| C29 | C28 | H28 | 120.0° | 120.0° |
| C28 | C29 | H29 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | H1 | 180.0° | 179.8° |
| C4 | C1 | C2 | C3 | 0.0° | 0.2° |
| C4 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C4 | C6 | H4 | 180.0° | 179.9° |
| C1 | C4 | C6 | N5 | 180.0° | 180.0° |
| C1 | C4 | C6 | C7 | 0.0° | 0.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C4 | C6 | 0.0° | 0.1° |
| C2 | C1 | C4 | H4 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H1 | C1 | C4 | C6 | 180.0° | 179.7° |
| H1 | C1 | C4 | H4 | 0.0° | 0.2° |
| C2 | C3 | C7 | H3 | 180.0° | 179.9° |
| C2 | C3 | C7 | C6 | 0.0° | 0.6° |
| C2 | C3 | C7 | N8 | 180.0° | 179.4° |
| H2 | C2 | C3 | C7 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C7 | C6 | C4 | 0.0° | 1.0° |
| C3 | C7 | C6 | N5 | 180.0° | 179.5° |
| C3 | C7 | C6 | N8 | 180.0° | 179.1° |
| C3 | C7 | N8 | C9 | 179.9° | 178.9° |
| H3 | C3 | C7 | C6 | 180.0° | 179.5° |
| H3 | C3 | C7 | N8 | 0.0° | 0.7° |
| C4 | C6 | N5 | C9 | 180.0° | 179.9° |
| C4 | C6 | N5 | C7 | 180.0° | 179.4° |
| C4 | C6 | C7 | N8 | 180.0° | 180.0° |
| C4 | C6 | N5 | HN5 | 0.0° | 0.6° |
| H4 | C4 | C6 | N5 | 0.0° | 0.1° |
| H4 | C4 | C6 | C7 | 180.0° | 179.4° |
| C9 | N5 | C6 | HN5 | 180.0° | 179.3° |
| C9 | N5 | C6 | C7 | 0.0° | 0.7° |
| N5 | C9 | N8 | C7 | 0.0° | 0.4° |
| N5 | C9 | N8 | C10 | 179.9° | 179.4° |
| N5 | C9 | C10 | C11 | 80.7° | 125.1° |
| N5 | C9 | C10 | H10 | 39.3° | 115.0° |
| N5 | C9 | C10 | H10A | 159.3° | 5.0° |
| N5 | C6 | C7 | N8 | 0.0° | 0.5° |
| C6 | N5 | C9 | N8 | 0.0° | 0.7° |
| C6 | N5 | C9 | C10 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 0.0° | 0.1° |
| C7 | C6 | N5 | HN5 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 180.0° | 179.7° |
| N8 | C9 | C10 | C11 | 99.2° | 54.2° |
| N8 | C9 | C10 | H10 | 140.8° | 65.7° |
| N8 | C9 | C10 | H10A | 20.8° | 174.3° |
| N8 | C9 | N5 | HN5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.1° |
| C9 | C10 | H10 | H10A | 119.4° | 120.1° |
| C9 | C10 | C11 | N15 | 60.1° | 65.0° |
| C9 | C10 | C11 | C12 | 179.8° | 175.0° |
| C9 | C10 | C11 | H11 | 59.9° | 55.0° |
| C10 | C9 | N5 | HN5 | 0.0° | 0.6° |
| C11 | C10 | H10 | H10A | 119.4° | 119.9° |
| C10 | C11 | N15 | C12 | 120.1° | 120.0° |
| C10 | C11 | N15 | H11 | 119.9° | 119.9° |
| C10 | C11 | C12 | H11 | 119.9° | 120.0° |
| C10 | C11 | C12 | O13 | 116.9° | 120.1° |
| C10 | C11 | C12 | O14 | 63.0° | 60.0° |
| C10 | C11 | N15 | C16 | 101.3° | 155.0° |
| C10 | C11 | N15 | HN15 | 78.6° | 25.0° |
| H10 | C10 | C11 | N15 | 60.0° | 55.0° |
| H10 | C10 | C11 | C12 | 60.1° | 65.0° |
| H10 | C10 | C11 | H11 | 179.9° | 175.0° |
| H10A | C10 | C11 | N15 | 180.0° | 174.9° |
| H10A | C10 | C11 | C12 | 59.8° | 54.9° |
| H10A | C10 | C11 | H11 | 60.1° | 65.1° |
| N15 | C11 | C12 | H11 | 120.0° | 120.0° |
| N15 | C11 | C12 | O13 | 3.2° | 0.1° |
| N15 | C11 | C12 | O14 | 176.9° | 180.0° |
| C11 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C11 | N15 | C16 | C17 | 180.0° | 174.6° |
| C11 | N15 | C16 | O18 | 0.1° | 5.4° |
| C11 | C12 | O13 | O14 | 180.0° | 179.9° |
| C11 | C12 | O14 | HO14 | 180.0° | 180.0° |
| C12 | C11 | N15 | C16 | 138.6° | 85.0° |
| C12 | C11 | N15 | HN15 | 41.4° | 95.0° |
| H11 | C11 | C12 | O13 | 123.2° | 120.0° |
| H11 | C11 | C12 | O14 | 56.9° | 60.0° |
| H11 | C11 | N15 | C16 | 18.6° | 35.0° |
| H11 | C11 | N15 | HN15 | 161.4° | 145.0° |
| O13 | C12 | O14 | HO14 | 0.0° | 0.1° |
| N15 | C16 | C17 | O18 | 179.9° | 180.0° |
| N15 | C16 | C17 | C22 | 24.4° | 4.5° |
| N15 | C16 | C17 | N19 | 155.6° | 175.1° |
| HN15 | N15 | C16 | C17 | 0.0° | 5.5° |
| HN15 | N15 | C16 | O18 | 179.9° | 174.6° |
| C16 | C17 | C22 | N19 | 180.0° | 179.7° |
| C16 | C17 | N19 | N20 | 180.0° | 180.0° |
| C16 | C17 | N19 | C23 | 0.0° | 0.1° |
| C16 | C17 | C22 | C21 | 180.0° | 179.9° |
| C16 | C17 | C22 | H22 | 0.0° | 0.4° |
| O18 | C16 | C17 | C22 | 155.6° | 175.5° |
| O18 | C16 | C17 | N19 | 24.4° | 4.8° |
| C22 | C17 | N19 | N20 | 0.0° | 0.3° |
| C22 | C17 | N19 | C23 | 180.0° | 179.8° |
| C17 | C22 | C21 | N20 | 0.0° | 0.5° |
| C17 | C22 | C21 | C24 | 180.0° | 179.8° |
| C17 | C22 | C21 | H22 | 180.0° | 179.5° |
| C17 | N19 | N20 | C23 | 180.0° | 179.9° |
| C17 | N19 | N20 | C21 | 0.0° | 0.0° |
| N19 | C17 | C22 | C21 | 0.0° | 0.5° |
| N19 | C17 | C22 | H22 | 180.0° | 180.0° |
| C17 | N19 | C23 | H23 | 180.0° | 84.2° |
| C17 | N19 | C23 | H23A | 60.0° | 155.8° |
| C17 | N19 | C23 | H23B | 60.0° | 35.8° |
| N19 | N20 | C21 | C24 | 180.0° | 180.0° |
| N19 | N20 | C21 | C22 | 0.0° | 0.3° |
| N20 | N19 | C23 | H23 | 0.0° | 95.9° |
| N20 | N19 | C23 | H23A | 120.0° | 24.0° |
| N20 | N19 | C23 | H23B | 120.0° | 144.1° |
| C23 | N19 | N20 | C21 | 180.0° | 179.9° |
| N19 | C23 | H23 | H23A | 120.0° | 120.0° |
| N19 | C23 | H23 | H23B | 120.0° | 120.0° |
| N19 | C23 | H23A | H23B | 120.0° | 120.0° |
| N20 | C21 | C24 | C22 | 179.9° | 179.7° |
| N20 | C21 | C22 | H22 | 180.0° | 180.0° |
| N20 | C21 | C24 | C25 | 156.4° | 0.0° |
| N20 | C21 | C24 | C29 | 23.6° | 179.8° |
| C24 | C21 | C22 | H22 | 0.0° | 0.3° |
| C21 | C24 | C25 | C29 | 180.0° | 179.7° |
| C21 | C24 | C25 | C26 | 179.9° | 180.0° |
| C21 | C24 | C25 | H25 | 0.1° | 0.0° |
| C21 | C24 | C29 | C28 | 180.0° | 179.8° |
| C21 | C24 | C29 | H29 | 0.1° | 0.2° |
| C22 | C21 | C24 | C25 | 23.7° | 179.7° |
| C22 | C21 | C24 | C29 | 156.3° | 0.1° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C25 | C24 | C29 | C28 | 0.0° | 0.5° |
| C25 | C24 | C29 | H29 | 179.9° | 179.9° |
| C29 | C24 | C25 | C26 | 0.1° | 0.2° |
| C29 | C24 | C25 | H25 | 179.9° | 179.7° |
| C24 | C29 | C28 | C27 | 0.0° | 0.5° |
| C24 | C29 | C28 | H29 | 180.0° | 179.6° |
| C24 | C29 | C28 | H28 | 180.0° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| H25 | C25 | C26 | C27 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.3° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 180.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.8° |
| C27 | C28 | C29 | H29 | 179.9° | 179.9° |
| H27 | C27 | C28 | C29 | 179.9° | 179.8° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
| H28 | C28 | C29 | H29 | 0.0° | 0.2° |
