1CE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C12 | doub | 1.22Å | 1.25Å | |
| C12 | N7 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | sing | 1.43Å | 1.48Å | |
| N7 | C6 | sing | 1.47Å | 1.46Å | |
| N7 | C8 | sing | 1.36Å | 1.35Å | |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.40Å | Aromatic |
| N5 | N1 | doub | 1.29Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.46Å | 1.51Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.48Å | Aromatic |
| C13 | C16 | sing | 1.52Å | 1.51Å | |
| C13 | C14 | doub | 1.34Å | 1.49Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C14 | sing | 1.52Å | 1.51Å | |
| C14 | S15 | sing | 1.76Å | 1.79Å | Aromatic |
| S15 | C10 | sing | 1.76Å | 1.78Å | Aromatic |
| C10 | N9 | sing | 1.35Å | 1.36Å | |
| N9 | C8 | doub | 1.30Å | 1.35Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C12 | N7 | 121.9° | 120.7° |
| O20 | C12 | C11 | 119.8° | 120.7° |
| N7 | C12 | C11 | 118.3° | 118.6° |
| C12 | N7 | C6 | 119.9° | 119.8° |
| C12 | N7 | C8 | 122.3° | 120.4° |
| C12 | C11 | C13 | 134.4° | 129.2° |
| C12 | C11 | C10 | 115.6° | 117.9° |
| C6 | N7 | C8 | 117.8° | 119.8° |
| N7 | C6 | C3 | 107.5° | 109.5° |
| N7 | C6 | H6 | 110.1° | 109.5° |
| N7 | C6 | H6A | 110.6° | 109.5° |
| N7 | C8 | N9 | 123.6° | 121.8° |
| N7 | C8 | H8 | 118.2° | 119.1° |
| C6 | C3 | N2 | 125.6° | 126.7° |
| C6 | C3 | N4 | 125.0° | 126.6° |
| C3 | C6 | H6 | 110.1° | 109.5° |
| C3 | C6 | H6A | 110.6° | 109.5° |
| N2 | C3 | N4 | 109.3° | 106.7° |
| C3 | N2 | N1 | 108.6° | 108.0° |
| C3 | N4 | N5 | 108.7° | 107.1° |
| C3 | N4 | HN4 | 125.6° | 126.4° |
| N2 | N1 | N5 | 106.6° | 109.4° |
| N4 | N5 | N1 | 106.8° | 108.8° |
| N5 | N4 | HN4 | 125.7° | 126.5° |
| C13 | C11 | C10 | 110.1° | 112.9° |
| C11 | C13 | C16 | 128.1° | 122.8° |
| C11 | C13 | C14 | 111.8° | 113.8° |
| C11 | C10 | S15 | 113.8° | 109.6° |
| C11 | C10 | N9 | 120.5° | 119.6° |
| C16 | C13 | C14 | 120.0° | 123.4° |
| C13 | C16 | C17 | 108.3° | 108.9° |
| C13 | C16 | H16 | 109.8° | 109.5° |
| C13 | C16 | H16A | 110.1° | 109.6° |
| C13 | C14 | C19 | 128.4° | 124.4° |
| C13 | C14 | S15 | 112.3° | 111.3° |
| C16 | C17 | C18 | 114.8° | 109.1° |
| C17 | C16 | H16 | 109.9° | 109.6° |
| C17 | C16 | H16A | 110.2° | 109.6° |
| C16 | C17 | H17 | 107.7° | 109.6° |
| C16 | C17 | H17A | 106.5° | 109.5° |
| C17 | C18 | C19 | 114.1° | 109.0° |
| C18 | C17 | H17 | 107.7° | 109.5° |
| C18 | C17 | H17A | 106.5° | 109.5° |
| C17 | C18 | H18 | 107.9° | 109.6° |
| C17 | C18 | H18A | 106.9° | 109.6° |
| C18 | C19 | C14 | 106.6° | 108.8° |
| C19 | C18 | H18 | 107.9° | 109.5° |
| C19 | C18 | H18A | 106.9° | 109.5° |
| C18 | C19 | H19 | 110.5° | 109.6° |
| C18 | C19 | H19A | 111.1° | 109.5° |
| C19 | C14 | S15 | 119.3° | 124.4° |
| C14 | C19 | H19 | 110.5° | 109.6° |
| C14 | C19 | H19A | 111.1° | 109.6° |
| C14 | S15 | C10 | 92.0° | 92.4° |
| S15 | C10 | N9 | 125.7° | 130.8° |
| C10 | N9 | C8 | 119.8° | 121.7° |
| N9 | C8 | H8 | 118.2° | 119.1° |
| H6 | C6 | H6A | 107.9° | 109.4° |
| H16 | C16 | H16A | 108.6° | 109.6° |
| H17 | C17 | H17A | 113.8° | 109.6° |
| H18 | C18 | H18A | 113.2° | 109.6° |
| H19 | C19 | H19A | 107.3° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C12 | N7 | C11 | 179.9° | 179.7° |
| O20 | C12 | N7 | C6 | 0.5° | 0.0° |
| O20 | C12 | N7 | C8 | 179.8° | 179.9° |
| O20 | C12 | C11 | C13 | 0.1° | 0.1° |
| O20 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | N7 | C6 | C8 | 179.3° | 180.0° |
| C12 | N7 | C6 | C3 | 79.4° | 90.0° |
| N7 | C12 | C11 | C13 | 179.8° | 179.8° |
| N7 | C12 | C11 | C10 | 0.2° | 0.3° |
| C12 | N7 | C8 | N9 | 0.4° | 0.1° |
| C12 | N7 | C6 | H6 | 40.6° | 150.0° |
| C12 | N7 | C6 | H6A | 159.8° | 30.0° |
| C12 | N7 | C8 | H8 | 179.6° | 180.0° |
| C11 | C12 | N7 | C6 | 179.6° | 179.7° |
| C11 | C12 | N7 | C8 | 0.3° | 0.3° |
| C12 | C11 | C13 | C10 | 180.0° | 179.9° |
| C12 | C11 | C13 | C16 | 0.1° | 0.1° |
| C12 | C11 | C13 | C14 | 179.8° | 180.0° |
| C12 | C11 | C10 | S15 | 179.8° | 180.0° |
| C12 | C11 | C10 | N9 | 0.1° | 0.0° |
| N7 | C6 | C3 | H6 | 120.0° | 120.0° |
| N7 | C6 | C3 | H6A | 120.8° | 120.0° |
| N7 | C6 | C3 | N2 | 84.3° | 85.0° |
| N7 | C6 | C3 | N4 | 94.6° | 94.7° |
| C6 | N7 | C8 | N9 | 179.7° | 179.9° |
| N7 | C6 | H6 | H6A | 120.8° | 120.0° |
| C6 | N7 | C8 | H8 | 0.3° | 0.0° |
| C8 | N7 | C6 | C3 | 99.9° | 90.0° |
| N7 | C8 | N9 | C10 | 0.4° | 0.2° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| C8 | N7 | C6 | H6 | 140.1° | 30.0° |
| C8 | N7 | C6 | H6A | 21.0° | 150.0° |
| C6 | C3 | N2 | N4 | 179.0° | 179.7° |
| C6 | C3 | N2 | N1 | 179.4° | 180.0° |
| C6 | C3 | N4 | N5 | 179.3° | 180.0° |
| C3 | C6 | H6 | H6A | 120.8° | 120.0° |
| C6 | C3 | N4 | HN4 | 0.7° | 0.1° |
| N2 | C3 | N4 | N5 | 0.3° | 0.3° |
| C3 | N2 | N1 | N5 | 0.3° | 0.1° |
| N2 | C3 | C6 | H6 | 155.7° | 155.0° |
| N2 | C3 | C6 | H6A | 36.5° | 35.0° |
| N2 | C3 | N4 | HN4 | 179.7° | 179.8° |
| N4 | C3 | N2 | N1 | 0.4° | 0.3° |
| C3 | N4 | N5 | HN4 | 180.0° | 179.9° |
| C3 | N4 | N5 | N1 | 0.1° | 0.2° |
| N4 | C3 | C6 | H6 | 25.4° | 25.3° |
| N4 | C3 | C6 | H6A | 144.7° | 145.3° |
| N2 | N1 | N5 | N4 | 0.1° | 0.1° |
| N1 | N5 | N4 | HN4 | 179.9° | 179.9° |
| C11 | C13 | C16 | C14 | 179.9° | 180.0° |
| C11 | C13 | C16 | C17 | 162.5° | 162.8° |
| C11 | C13 | C14 | C19 | 179.9° | 180.0° |
| C11 | C13 | C14 | S15 | 0.1° | 0.0° |
| C13 | C11 | C10 | S15 | 0.2° | 0.1° |
| C13 | C11 | C10 | N9 | 179.8° | 179.9° |
| C11 | C13 | C16 | H16 | 77.5° | 77.4° |
| C11 | C13 | C16 | H16A | 42.0° | 42.9° |
| C10 | C11 | C13 | C16 | 179.9° | 180.0° |
| C10 | C11 | C13 | C14 | 0.1° | 0.1° |
| C11 | C10 | S15 | C14 | 0.1° | 0.0° |
| C11 | C10 | S15 | N9 | 179.7° | 180.0° |
| C11 | C10 | N9 | C8 | 0.2° | 0.2° |
| C13 | C16 | C17 | H16 | 120.0° | 119.8° |
| C13 | C16 | C17 | H16A | 120.5° | 119.8° |
| C13 | C16 | C17 | C18 | 48.3° | 50.8° |
| C16 | C13 | C14 | C19 | 0.2° | 0.0° |
| C16 | C13 | C14 | S15 | 180.0° | 180.0° |
| C13 | C16 | H16 | H16A | 120.4° | 120.3° |
| C13 | C16 | C17 | H17 | 168.2° | 170.7° |
| C13 | C16 | C17 | H17A | 69.4° | 69.0° |
| C14 | C13 | C16 | C17 | 17.6° | 17.3° |
| C13 | C14 | C19 | C18 | 11.2° | 16.6° |
| C13 | C14 | C19 | S15 | 179.8° | 180.0° |
| C13 | C14 | S15 | C10 | 0.0° | 0.0° |
| C14 | C13 | C16 | H16 | 102.4° | 102.6° |
| C14 | C13 | C16 | H16A | 138.1° | 137.1° |
| C13 | C14 | C19 | H19 | 131.2° | 136.4° |
| C13 | C14 | C19 | H19A | 109.9° | 103.1° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 117.6° | 119.8° |
| C16 | C17 | C18 | C19 | 64.7° | 70.4° |
| C17 | C16 | H16 | H16A | 120.5° | 120.4° |
| C16 | C17 | H17 | H17A | 117.8° | 120.2° |
| C16 | C17 | C18 | H18 | 55.3° | 49.5° |
| C16 | C17 | C18 | H18A | 177.3° | 169.8° |
| C17 | C18 | C19 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18A | 118.0° | 119.9° |
| C17 | C18 | C19 | C14 | 40.5° | 50.0° |
| C18 | C17 | C16 | H16 | 71.7° | 69.0° |
| C18 | C17 | C16 | H16A | 168.7° | 170.6° |
| C18 | C17 | H17 | H17A | 117.8° | 120.1° |
| C17 | C18 | H18 | H18A | 118.1° | 120.3° |
| C17 | C18 | C19 | H19 | 160.5° | 169.8° |
| C17 | C18 | C19 | H19A | 80.6° | 69.7° |
| C18 | C19 | C14 | H19 | 120.0° | 119.8° |
| C18 | C19 | C14 | H19A | 121.1° | 119.7° |
| C18 | C19 | C14 | S15 | 169.0° | 163.4° |
| C19 | C18 | C17 | H17 | 175.3° | 169.6° |
| C19 | C18 | C17 | H17A | 52.9° | 49.4° |
| C19 | C18 | H18 | H18A | 118.1° | 120.2° |
| C18 | C19 | H19 | H19A | 121.2° | 120.4° |
| C19 | C14 | S15 | C10 | 179.8° | 180.0° |
| C14 | C19 | C18 | H18 | 79.4° | 69.9° |
| C14 | C19 | C18 | H18A | 158.5° | 169.9° |
| C14 | C19 | H19 | H19A | 121.2° | 120.4° |
| C14 | S15 | C10 | N9 | 179.8° | 180.0° |
| S15 | C14 | C19 | H19 | 49.0° | 43.6° |
| S15 | C14 | C19 | H19A | 69.9° | 76.8° |
| S15 | C10 | N9 | C8 | 179.9° | 179.8° |
| C10 | N9 | C8 | H8 | 179.6° | 179.7° |
| H16 | C16 | C17 | H17 | 48.3° | 50.9° |
| H16 | C16 | C17 | H17A | 170.7° | 171.2° |
| H16A | C16 | C17 | H17 | 71.3° | 69.4° |
| H16A | C16 | C17 | H17A | 51.1° | 50.8° |
| H17 | C17 | C18 | H18 | 64.7° | 70.5° |
| H17 | C17 | C18 | H18A | 57.3° | 49.8° |
| H17A | C17 | C18 | H18 | 172.9° | 169.3° |
| H17A | C17 | C18 | H18A | 65.1° | 70.4° |
| H18 | C18 | C19 | H19 | 40.6° | 49.9° |
| H18 | C18 | C19 | H19A | 159.4° | 170.4° |
| H18A | C18 | C19 | H19 | 81.5° | 70.3° |
| H18A | C18 | C19 | H19A | 37.4° | 50.1° |
