Z63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.31Å | 1.33Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.34Å | |
| C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | |
| C4 | S13 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C5 | O12 | doub | 1.22Å | 1.36Å | |
| C6 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| S13 | C14 | sing | 1.71Å | 1.74Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.37Å | |
| N15 | C16 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.31Å | 1.46Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H18A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C14 | 111.5° | 117.3° |
| N1 | C2 | N3 | 119.9° | 123.2° |
| N1 | C2 | C4 | 115.0° | 113.6° |
| N1 | C14 | S13 | 114.9° | 110.8° |
| N1 | C14 | N15 | 120.5° | 124.6° |
| N3 | C2 | C4 | 125.1° | 123.2° |
| C2 | N3 | HN3 | 109.5° | 120.0° |
| C2 | N3 | HN3A | 109.5° | 120.0° |
| C2 | C4 | C5 | 125.8° | 126.2° |
| C2 | C4 | S13 | 110.3° | 107.7° |
| C5 | C4 | S13 | 123.9° | 126.2° |
| C4 | C5 | C6 | 125.2° | 120.0° |
| C4 | C5 | O12 | 120.1° | 120.0° |
| C4 | S13 | C14 | 88.3° | 90.6° |
| C6 | C5 | O12 | 114.7° | 120.0° |
| C5 | C6 | C7 | 122.2° | 120.9° |
| C5 | C6 | C11 | 118.5° | 120.9° |
| C7 | C6 | C11 | 119.3° | 118.2° |
| C6 | C7 | C8 | 119.4° | 119.0° |
| C6 | C7 | H7 | 120.3° | 120.5° |
| C6 | C11 | C10 | 119.3° | 119.0° |
| C6 | C11 | H11 | 120.4° | 120.5° |
| C7 | C8 | N9 | 119.7° | 121.0° |
| C8 | C7 | H7 | 120.3° | 120.5° |
| C7 | C8 | H8 | 120.2° | 119.5° |
| C8 | N9 | C10 | 122.5° | 122.0° |
| N9 | C8 | H8 | 120.1° | 119.5° |
| N9 | C10 | C11 | 119.8° | 120.9° |
| N9 | C10 | H10 | 120.1° | 119.5° |
| C11 | C10 | H10 | 120.1° | 119.6° |
| C10 | C11 | H11 | 120.3° | 120.5° |
| S13 | C14 | N15 | 124.6° | 124.6° |
| C14 | N15 | C16 | 120.6° | 120.0° |
| C14 | N15 | HN15 | 105.9° | 120.0° |
| N15 | C16 | C17 | 110.5° | 109.5° |
| C16 | N15 | HN15 | 105.9° | 119.9° |
| N15 | C16 | H16 | 109.1° | 109.4° |
| N15 | C16 | H16A | 109.1° | 109.5° |
| C16 | C17 | C18 | 121.5° | 120.0° |
| C17 | C16 | H16 | 109.1° | 109.5° |
| C17 | C16 | H16A | 109.1° | 109.5° |
| C16 | C17 | H17 | 119.3° | 119.9° |
| C18 | C17 | H17 | 119.3° | 120.1° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C18 | H18A | 120.0° | 120.0° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
| H16 | C16 | H16A | 109.8° | 109.5° |
| H18 | C18 | H18A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 179.5° | 179.9° |
| N1 | C2 | C4 | C5 | 179.6° | 180.0° |
| N1 | C2 | C4 | S13 | 0.2° | 0.0° |
| C2 | N1 | C14 | S13 | 0.3° | 0.1° |
| C2 | N1 | C14 | N15 | 179.4° | 180.0° |
| N1 | C2 | N3 | HN3 | 0.0° | 0.1° |
| N1 | C2 | N3 | HN3A | 120.0° | 180.0° |
| C14 | N1 | C2 | N3 | 179.5° | 180.0° |
| C14 | N1 | C2 | C4 | 0.1° | 0.1° |
| N1 | C14 | S13 | C4 | 0.3° | 0.0° |
| N1 | C14 | S13 | N15 | 179.7° | 179.9° |
| N1 | C14 | N15 | C16 | 175.8° | 0.1° |
| N1 | C14 | N15 | HN15 | 64.2° | 179.9° |
| N3 | C2 | C4 | C5 | 0.1° | 0.1° |
| N3 | C2 | C4 | S13 | 179.7° | 179.9° |
| C2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| C2 | C4 | C5 | S13 | 179.8° | 180.0° |
| C2 | C4 | C5 | C6 | 180.0° | 173.3° |
| C2 | C4 | C5 | O12 | 0.1° | 6.6° |
| C2 | C4 | S13 | C14 | 0.3° | 0.0° |
| C4 | C2 | N3 | HN3 | 179.5° | 180.0° |
| C4 | C2 | N3 | HN3A | 60.5° | 0.0° |
| C4 | C5 | C6 | O12 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 50.4° | 154.8° |
| C4 | C5 | C6 | C11 | 129.7° | 25.5° |
| C5 | C4 | S13 | C14 | 179.5° | 180.0° |
| S13 | C4 | C5 | C6 | 0.3° | 6.7° |
| S13 | C4 | C5 | O12 | 179.9° | 173.4° |
| C4 | S13 | C14 | N15 | 179.4° | 179.9° |
| C5 | C6 | C7 | C11 | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C11 | C10 | 179.9° | 179.7° |
| C5 | C6 | C7 | H7 | 0.1° | 0.0° |
| C5 | C6 | C11 | H11 | 0.1° | 0.0° |
| O12 | C5 | C6 | C7 | 129.7° | 25.3° |
| O12 | C5 | C6 | C11 | 50.1° | 154.4° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N9 | 0.1° | 0.0° |
| C7 | C6 | C11 | C10 | 0.0° | 0.6° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | H11 | 180.0° | 179.7° |
| C11 | C6 | C7 | C8 | 0.1° | 0.3° |
| C6 | C11 | C10 | N9 | 0.0° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C6 | C7 | H7 | 179.9° | 179.7° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C7 | C8 | N9 | C10 | 0.0° | 0.0° |
| C8 | N9 | C10 | C11 | 0.0° | 0.3° |
| N9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | N9 | C10 | H10 | 180.0° | 180.0° |
| N9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C10 | N9 | C8 | H8 | 179.9° | 180.0° |
| N9 | C10 | C11 | H11 | 180.0° | 179.7° |
| S13 | C14 | N15 | C16 | 3.9° | 180.0° |
| S13 | C14 | N15 | HN15 | 116.1° | 0.0° |
| C14 | N15 | C16 | HN15 | 120.0° | 179.9° |
| C14 | N15 | C16 | C17 | 104.9° | 180.0° |
| C14 | N15 | C16 | H16 | 15.1° | 60.1° |
| C14 | N15 | C16 | H16A | 135.1° | 59.9° |
| N15 | C16 | C17 | H16 | 120.0° | 119.9° |
| N15 | C16 | C17 | H16A | 120.0° | 120.0° |
| N15 | C16 | C17 | C18 | 83.2° | 125.0° |
| N15 | C16 | H16 | H16A | 119.6° | 120.0° |
| N15 | C16 | C17 | H17 | 96.8° | 55.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | N15 | HN15 | 135.2° | 0.0° |
| C17 | C16 | H16 | H16A | 119.6° | 120.1° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18A | 0.0° | 0.1° |
| C18 | C17 | C16 | H16 | 36.8° | 5.1° |
| C18 | C17 | C16 | H16A | 156.8° | 115.0° |
| C17 | C18 | H18 | H18A | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| HN15 | N15 | C16 | H16 | 104.9° | 120.0° |
| HN15 | N15 | C16 | H16A | 15.2° | 120.0° |
| H16 | C16 | C17 | H17 | 143.2° | 175.0° |
| H16A | C16 | C17 | H17 | 23.2° | 65.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H17 | C17 | C18 | H18A | 180.0° | 180.0° |
