4D7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | N5 | sing | 1.38Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.36Å | 1.33Å | Aromatic |
| N8 | C9 | 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 | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O14 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | O13 | sing | 1.34Å | 1.23Å | |
| O13 | HO13 | 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 | |
| C19 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.47Å | 1.33Å | Aromatic |
| O20 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.53Å | |
| O20 | C21 | sing | 1.34Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.34Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| 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 | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.1° | 120.4° |
| C2 | C1 | H1 | 120.0° | 119.8° |
| C1 | C2 | C3 | 120.0° | 120.7° |
| C1 | C2 | H2 | 120.0° | 119.6° |
| C4 | C1 | H1 | 120.0° | 119.8° |
| C1 | C4 | C6 | 119.8° | 119.7° |
| C1 | C4 | H4 | 120.1° | 120.1° |
| 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 | 120.2° | 119.4° |
| C3 | C7 | N8 | 132.6° | 133.6° |
| C6 | C4 | H4 | 120.1° | 120.2° |
| C4 | C6 | N5 | 132.7° | 134.1° |
| C4 | C6 | C7 | 120.2° | 119.9° |
| C9 | N5 | C6 | 108.3° | 107.3° |
| N5 | C9 | N8 | 109.0° | 110.1° |
| N5 | C9 | C10 | 125.5° | 124.9° |
| C9 | N5 | HN5 | 125.8° | 126.3° |
| N5 | C6 | C7 | 107.1° | 106.0° |
| C6 | N5 | HN5 | 125.8° | 126.4° |
| C6 | C7 | N8 | 107.2° | 107.0° |
| C7 | N8 | C9 | 108.3° | 109.6° |
| N8 | C9 | C10 | 125.5° | 125.0° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H10A | 109.0° | 109.5° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C11 | C10 | H10A | 109.0° | 109.5° |
| C10 | C11 | N15 | 109.5° | 109.5° |
| C10 | C11 | C12 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| H10 | C10 | H10A | 110.0° | 109.5° |
| N15 | C11 | C12 | 109.6° | 109.5° |
| N15 | C11 | H11 | 109.4° | 109.4° |
| C11 | N15 | C16 | 122.0° | 120.0° |
| C11 | N15 | HN15 | 119.0° | 120.0° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C11 | C12 | O14 | 120.4° | 120.0° |
| C11 | C12 | O13 | 120.4° | 120.0° |
| O14 | C12 | O13 | 119.2° | 120.0° |
| C12 | O13 | HO13 | 109.5° | 117.0° |
| C16 | N15 | HN15 | 119.0° | 119.9° |
| N15 | C16 | C17 | 115.0° | 120.0° |
| N15 | C16 | O18 | 124.0° | 120.0° |
| C17 | C16 | O18 | 121.0° | 120.0° |
| C16 | C17 | C19 | 125.7° | 127.2° |
| C16 | C17 | C22 | 125.6° | 127.2° |
| C19 | C17 | C22 | 108.7° | 105.6° |
| C17 | C19 | O20 | 107.8° | 108.4° |
| C17 | C19 | C23 | 126.1° | 125.8° |
| C17 | C22 | C21 | 108.0° | 105.9° |
| C17 | C22 | H22 | 126.0° | 127.0° |
| O20 | C19 | C23 | 126.1° | 125.8° |
| C19 | O20 | C21 | 105.9° | 110.9° |
| C19 | C23 | H23 | 109.5° | 109.5° |
| C19 | C23 | H23A | 109.4° | 109.4° |
| C19 | C23 | H23B | 109.5° | 109.5° |
| O20 | C21 | C22 | 109.7° | 109.1° |
| O20 | C21 | H21 | 125.1° | 125.5° |
| C22 | C21 | H21 | 125.2° | 125.4° |
| C21 | C22 | H22 | 126.0° | 127.0° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.4° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C7 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C4 | C6 | 0.0° | 0.3° |
| C2 | C1 | C4 | H4 | 180.0° | 179.7° |
| C4 | C1 | C2 | C3 | 0.1° | 0.0° |
| C4 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C4 | C6 | H4 | 180.0° | 180.0° |
| C1 | C4 | C6 | N5 | 180.0° | 180.0° |
| C1 | C4 | C6 | C7 | 0.0° | 0.5° |
| H1 | C1 | C2 | C3 | 180.0° | 179.7° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C4 | C6 | 180.0° | 180.0° |
| H1 | C1 | C4 | H4 | 0.0° | 0.0° |
| C2 | C3 | C7 | H3 | 180.0° | 180.0° |
| C2 | C3 | C7 | C6 | 0.0° | 0.2° |
| C2 | C3 | C7 | N8 | 180.0° | 180.0° |
| H2 | C2 | C3 | C7 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C7 | C6 | C4 | 0.0° | 0.5° |
| C3 | C7 | C6 | N5 | 180.0° | 179.9° |
| C3 | C7 | C6 | N8 | 180.0° | 179.8° |
| C3 | C7 | N8 | C9 | 180.0° | 180.0° |
| H3 | C3 | C7 | C6 | 180.0° | 179.7° |
| H3 | C3 | C7 | N8 | 0.0° | 0.0° |
| C4 | C6 | N5 | C9 | 180.0° | 179.4° |
| C4 | C6 | N5 | C7 | 180.0° | 179.5° |
| C4 | C6 | C7 | N8 | 180.0° | 179.7° |
| C4 | C6 | N5 | HN5 | 0.0° | 0.1° |
| H4 | C4 | C6 | N5 | 0.0° | 0.0° |
| H4 | C4 | C6 | C7 | 180.0° | 179.5° |
| C9 | N5 | C6 | HN5 | 180.0° | 179.4° |
| C9 | N5 | C6 | C7 | 0.0° | 0.1° |
| N5 | C9 | N8 | C7 | 0.0° | 0.3° |
| N5 | C9 | N8 | C10 | 180.0° | 179.7° |
| N5 | C9 | C10 | C11 | 94.8° | 124.7° |
| N5 | C9 | C10 | H10 | 145.3° | 115.3° |
| N5 | C9 | C10 | H10A | 25.3° | 4.7° |
| N5 | C6 | C7 | N8 | 0.0° | 0.1° |
| C6 | N5 | C9 | N8 | 0.0° | 0.3° |
| C6 | N5 | C9 | C10 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 0.0° | 0.2° |
| C7 | C6 | N5 | HN5 | 179.9° | 179.5° |
| C7 | N8 | C9 | C10 | 180.0° | 180.0° |
| N8 | C9 | C10 | C11 | 85.2° | 55.0° |
| N8 | C9 | C10 | H10 | 34.8° | 65.0° |
| N8 | C9 | C10 | H10A | 154.8° | 175.0° |
| N8 | C9 | N5 | HN5 | 179.9° | 179.6° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 119.4° | 120.0° |
| C9 | C10 | C11 | N15 | 72.5° | 65.0° |
| C9 | C10 | C11 | C12 | 167.3° | 175.0° |
| C9 | C10 | C11 | H11 | 47.4° | 55.0° |
| C10 | C9 | N5 | HN5 | 0.0° | 0.7° |
| C11 | C10 | H10 | H10A | 119.4° | 120.0° |
| C10 | C11 | N15 | C12 | 120.1° | 120.0° |
| C10 | C11 | N15 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.1° |
| C10 | C11 | C12 | O14 | 97.4° | 120.0° |
| C10 | C11 | C12 | O13 | 82.7° | 60.0° |
| C10 | C11 | N15 | C16 | 104.9° | 155.0° |
| C10 | C11 | N15 | HN15 | 75.1° | 25.0° |
| H10 | C10 | C11 | N15 | 47.5° | 55.0° |
| H10 | C10 | C11 | C12 | 72.7° | 65.0° |
| H10 | C10 | C11 | H11 | 167.4° | 175.0° |
| H10A | C10 | C11 | N15 | 167.5° | 175.0° |
| H10A | C10 | C11 | C12 | 47.3° | 55.0° |
| H10A | C10 | C11 | H11 | 72.6° | 65.1° |
| N15 | C11 | C12 | H11 | 120.0° | 119.9° |
| N15 | C11 | C12 | O14 | 22.7° | 0.0° |
| N15 | C11 | C12 | O13 | 157.2° | 180.0° |
| C11 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C11 | N15 | C16 | C17 | 180.0° | 180.0° |
| C11 | N15 | C16 | O18 | 0.1° | 0.1° |
| C11 | C12 | O14 | O13 | 180.0° | 180.0° |
| C11 | C12 | O13 | HO13 | 180.0° | 180.0° |
| C12 | C11 | N15 | C16 | 135.0° | 84.9° |
| C12 | C11 | N15 | HN15 | 45.0° | 95.0° |
| H11 | C11 | C12 | O14 | 142.7° | 120.0° |
| H11 | C11 | C12 | O13 | 37.3° | 60.1° |
| H11 | C11 | N15 | C16 | 15.0° | 35.0° |
| H11 | C11 | N15 | HN15 | 165.0° | 145.0° |
| O14 | C12 | O13 | HO13 | 0.0° | 0.1° |
| N15 | C16 | C17 | O18 | 180.0° | 179.9° |
| N15 | C16 | C17 | C19 | 80.3° | 180.0° |
| N15 | C16 | C17 | C22 | 99.8° | 0.2° |
| HN15 | N15 | C16 | C17 | 0.0° | 0.1° |
| HN15 | N15 | C16 | O18 | 179.9° | 180.0° |
| C16 | C17 | C19 | C22 | 179.9° | 179.8° |
| C16 | C17 | C19 | O20 | 180.0° | 180.0° |
| C16 | C17 | C19 | C23 | 0.1° | 0.0° |
| C16 | C17 | C22 | C21 | 180.0° | 179.9° |
| C16 | C17 | C22 | H22 | 0.0° | 0.2° |
| O18 | C16 | C17 | C19 | 99.7° | 0.1° |
| O18 | C16 | C17 | C22 | 80.2° | 179.7° |
| C17 | C19 | O20 | C23 | 179.9° | 179.9° |
| C17 | C19 | O20 | C21 | 0.1° | 0.0° |
| C19 | C17 | C22 | C21 | 0.1° | 0.3° |
| C19 | C17 | C22 | H22 | 179.9° | 180.0° |
| C17 | C19 | C23 | H23 | 179.9° | 90.0° |
| C17 | C19 | C23 | H23A | 59.9° | 150.0° |
| C17 | C19 | C23 | H23B | 60.1° | 30.0° |
| C22 | C17 | C19 | O20 | 0.1° | 0.2° |
| C22 | C17 | C19 | C23 | 180.0° | 179.8° |
| C17 | C22 | C21 | O20 | 0.0° | 0.3° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C22 | C21 | H21 | 180.0° | 179.9° |
| C19 | O20 | C21 | C22 | 0.0° | 0.2° |
| C19 | O20 | C21 | H21 | 180.0° | 180.0° |
| O20 | C19 | C23 | H23 | 0.0° | 90.1° |
| O20 | C19 | C23 | H23A | 120.0° | 29.9° |
| O20 | C19 | C23 | H23B | 120.0° | 149.9° |
| C23 | C19 | O20 | C21 | 180.0° | 179.9° |
| C19 | C23 | H23 | H23A | 120.0° | 120.0° |
| C19 | C23 | H23 | H23B | 120.0° | 120.0° |
| C19 | C23 | H23A | H23B | 120.0° | 120.0° |
| O20 | C21 | C22 | H21 | 180.0° | 179.8° |
| O20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.2° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
