Z62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.36Å | |
| C2 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.41Å | 1.38Å | |
| C4 | S13 | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C5 | O12 | doub | 1.22Å | 1.35Å | |
| C6 | C7 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.45Å | Aromatic |
| C8 | N19 | sing | 1.48Å | 1.35Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| S13 | C14 | sing | 1.71Å | 1.72Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.38Å | |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.31Å | 1.49Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H18A | sing | 1.08Å | 1.08Å | |
| N19 | O20 | doub | 1.22Å | 1.34Å | |
| N19 | O21 | sing | 1.22Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C14 | 111.4° | 117.3° |
| N1 | C2 | N3 | 120.4° | 123.2° |
| N1 | C2 | C4 | 113.8° | 113.6° |
| N1 | C14 | S13 | 115.0° | 110.9° |
| N1 | C14 | N15 | 121.4° | 124.5° |
| N3 | C2 | C4 | 125.8° | 123.2° |
| C2 | N3 | HN3 | 109.5° | 120.0° |
| C2 | N3 | HN3A | 109.4° | 120.0° |
| C2 | C4 | C5 | 127.1° | 126.2° |
| C2 | C4 | S13 | 110.7° | 107.7° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
| C5 | C4 | S13 | 122.1° | 126.2° |
| C4 | C5 | C6 | 124.8° | 120.0° |
| C4 | C5 | O12 | 120.3° | 120.0° |
| C4 | S13 | C14 | 89.1° | 90.6° |
| C6 | C5 | O12 | 114.9° | 120.0° |
| C5 | C6 | C7 | 121.7° | 120.2° |
| C5 | C6 | C11 | 119.3° | 120.1° |
| C7 | C6 | C11 | 119.1° | 119.7° |
| C6 | C7 | C8 | 121.8° | 119.9° |
| C6 | C7 | H7 | 119.1° | 120.1° |
| C6 | C11 | C10 | 120.2° | 119.8° |
| C6 | C11 | H11 | 119.9° | 120.1° |
| C8 | C7 | H7 | 119.1° | 120.1° |
| C7 | C8 | C9 | 117.3° | 120.2° |
| C7 | C8 | N19 | 120.9° | 120.0° |
| C9 | C8 | N19 | 121.8° | 119.9° |
| C8 | C9 | C10 | 121.3° | 120.3° |
| C8 | C9 | H9 | 119.4° | 119.9° |
| C8 | N19 | O20 | 121.6° | 120.0° |
| C8 | N19 | O21 | 121.8° | 120.1° |
| C10 | C9 | H9 | 119.3° | 119.8° |
| C9 | C10 | C11 | 120.4° | 120.2° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.1° |
| S13 | C14 | N15 | 123.7° | 124.6° |
| C14 | N15 | C16 | 121.3° | 120.0° |
| C14 | N15 | HN15 | 105.7° | 119.9° |
| C16 | N15 | HN15 | 105.7° | 120.1° |
| N15 | C16 | C17 | 111.9° | 109.5° |
| N15 | C16 | H16 | 108.7° | 109.5° |
| N15 | C16 | H16A | 108.7° | 109.5° |
| C17 | C16 | H16 | 108.7° | 109.5° |
| C17 | C16 | H16A | 108.7° | 109.4° |
| C16 | C17 | C18 | 121.2° | 120.0° |
| C16 | C17 | H17 | 119.4° | 120.0° |
| H16 | C16 | H16A | 110.3° | 109.5° |
| C18 | C17 | H17 | 119.4° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C18 | H18A | 120.0° | 120.0° |
| H18 | C18 | H18A | 120.0° | 120.0° |
| O20 | N19 | O21 | 116.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 179.7° | 180.0° |
| N1 | C2 | N3 | HN3 | 0.0° | 0.0° |
| N1 | C2 | N3 | HN3A | 120.0° | 180.0° |
| N1 | C2 | C4 | C5 | 179.0° | 180.0° |
| N1 | C2 | C4 | S13 | 0.5° | 0.1° |
| C2 | N1 | C14 | S13 | 0.2° | 0.0° |
| C2 | N1 | C14 | N15 | 179.3° | 180.0° |
| C14 | N1 | C2 | N3 | 180.0° | 180.0° |
| C14 | N1 | C2 | C4 | 0.2° | 0.0° |
| N1 | C14 | S13 | C4 | 0.4° | 0.0° |
| N1 | C14 | S13 | N15 | 179.5° | 180.0° |
| N1 | C14 | N15 | C16 | 175.1° | 0.0° |
| N1 | C14 | N15 | HN15 | 55.0° | 179.9° |
| C2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| N3 | C2 | C4 | C5 | 0.7° | 0.0° |
| N3 | C2 | C4 | S13 | 179.7° | 180.0° |
| C4 | C2 | N3 | HN3 | 179.8° | 180.0° |
| C4 | C2 | N3 | HN3A | 60.3° | 0.0° |
| C2 | C4 | C5 | S13 | 179.5° | 179.9° |
| C2 | C4 | C5 | C6 | 179.9° | 173.6° |
| C2 | C4 | C5 | O12 | 1.1° | 6.5° |
| C2 | C4 | S13 | C14 | 0.5° | 0.0° |
| C4 | C5 | C6 | O12 | 179.0° | 179.9° |
| C4 | C5 | C6 | C7 | 43.1° | 152.7° |
| C4 | C5 | C6 | C11 | 138.0° | 27.7° |
| C5 | C4 | S13 | C14 | 179.1° | 180.0° |
| S13 | C4 | C5 | C6 | 0.6° | 6.3° |
| S13 | C4 | C5 | O12 | 178.4° | 173.6° |
| C4 | S13 | C14 | N15 | 179.1° | 180.0° |
| C5 | C6 | C7 | C11 | 178.9° | 179.6° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C5 | C6 | C7 | H7 | 1.0° | 0.1° |
| C5 | C6 | C11 | C10 | 178.9° | 179.7° |
| C5 | C6 | C11 | H11 | 1.1° | 0.0° |
| O12 | C5 | C6 | C7 | 137.8° | 27.2° |
| O12 | C5 | C6 | C11 | 41.1° | 152.4° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C6 | C7 | C8 | N19 | 179.7° | 179.9° |
| C7 | C6 | C11 | C10 | 0.1° | 0.6° |
| C7 | C6 | C11 | H11 | 179.9° | 179.7° |
| C11 | C6 | C7 | C8 | 0.1° | 0.4° |
| C11 | C6 | C7 | H7 | 179.9° | 179.8° |
| C6 | C11 | C10 | C9 | 0.1° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| C7 | C8 | C9 | N19 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C7 | C8 | N19 | O20 | 0.6° | 0.0° |
| C7 | C8 | N19 | O21 | 179.6° | 179.9° |
| H7 | C7 | C8 | C9 | 179.8° | 180.0° |
| H7 | C7 | C8 | N19 | 0.3° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | N19 | O20 | 179.4° | 180.0° |
| C9 | C8 | N19 | O21 | 0.5° | 0.0° |
| N19 | C8 | C9 | C10 | 179.7° | 180.0° |
| N19 | C8 | C9 | H9 | 0.2° | 0.0° |
| C8 | N19 | O20 | O21 | 179.9° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 179.9° | 179.7° |
| H9 | C9 | C10 | C11 | 180.0° | 179.7° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| S13 | C14 | N15 | C16 | 5.5° | 179.9° |
| S13 | C14 | N15 | HN15 | 125.5° | 0.0° |
| C14 | N15 | C16 | HN15 | 120.0° | 179.9° |
| C14 | N15 | C16 | C17 | 76.9° | 180.0° |
| C14 | N15 | C16 | H16 | 43.1° | 60.0° |
| C14 | N15 | C16 | H16A | 163.1° | 60.1° |
| N15 | C16 | C17 | H16 | 120.0° | 120.0° |
| N15 | C16 | C17 | H16A | 120.0° | 120.0° |
| N15 | C16 | H16 | H16A | 119.0° | 120.0° |
| N15 | C16 | C17 | C18 | 116.8° | 125.0° |
| N15 | C16 | C17 | H17 | 63.2° | 55.0° |
| HN15 | N15 | C16 | C17 | 163.1° | 0.1° |
| HN15 | N15 | C16 | H16 | 76.9° | 120.0° |
| HN15 | N15 | C16 | H16A | 43.1° | 120.0° |
| C17 | C16 | H16 | H16A | 119.0° | 119.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 0.0° |
| C16 | C17 | C18 | H18A | 0.0° | 180.0° |
| H16 | C16 | C17 | C18 | 3.2° | 5.0° |
| H16 | C16 | C17 | H17 | 176.8° | 175.0° |
| H16A | C16 | C17 | C18 | 123.2° | 115.0° |
| H16A | C16 | C17 | H17 | 56.8° | 65.0° |
| C17 | C18 | H18 | H18A | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 180.0° |
| H17 | C17 | C18 | H18A | 180.0° | 0.0° |
