A1BJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.49Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C18 | C20 | sing | 1.53Å | 1.49Å | |
| C18 | N14 | sing | 1.46Å | 1.48Å | |
| N14 | S15 | sing | 1.67Å | 1.65Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| N7 | N6 | sing | 1.28Å | 1.37Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| N6 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| N10 | S15 | sing | 1.67Å | 1.65Å | |
| N10 | C9 | sing | 1.35Å | 1.40Å | |
| S15 | O16 | doub | 1.42Å | 1.42Å | |
| S15 | O17 | doub | 1.42Å | 1.42Å | |
| C8 | C9 | sing | 1.47Å | 1.51Å | |
| C8 | C4 | sing | 1.47Å | 1.42Å | Aromatic |
| C5 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | O21 | doub | 1.22Å | 1.22Å | |
| N22 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.90Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 60.0° | 60.0° |
| C19 | C18 | C20 | 60.0° | 60.0° |
| C19 | C18 | N14 | 118.4° | 117.5° |
| C18 | C19 | H19A | 120.0° | 117.5° |
| C18 | C19 | H19B | 120.0° | 117.5° |
| C19 | C18 | H18 | 115.7° | 117.5° |
| C19 | C20 | C18 | 60.0° | 60.0° |
| C20 | C19 | H19A | 120.0° | 117.5° |
| C20 | C19 | H19B | 120.0° | 117.5° |
| C19 | C20 | H20A | 120.0° | 117.5° |
| C19 | C20 | H20B | 120.0° | 117.5° |
| C13 | C12 | C11 | 110.5° | 110.7° |
| C12 | C13 | N14 | 109.8° | 109.2° |
| C13 | C12 | H12B | 109.2° | 109.2° |
| C13 | C12 | H12A | 109.2° | 109.2° |
| C12 | C13 | H13B | 109.4° | 109.5° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| C12 | C11 | N10 | 112.0° | 109.3° |
| C11 | C12 | H12B | 109.2° | 109.2° |
| C11 | C12 | H12A | 109.2° | 109.2° |
| C12 | C11 | H11A | 108.8° | 109.5° |
| C12 | C11 | H11B | 108.8° | 109.5° |
| C13 | N14 | C18 | 117.9° | 121.4° |
| C13 | N14 | S15 | 112.5° | 117.1° |
| N14 | C13 | H13B | 109.4° | 109.5° |
| N14 | C13 | H13A | 109.4° | 109.5° |
| C20 | C18 | N14 | 119.4° | 117.5° |
| C20 | C18 | H18 | 115.7° | 117.5° |
| C18 | C20 | H20A | 120.0° | 117.5° |
| C18 | C20 | H20B | 120.0° | 117.5° |
| C18 | N14 | S15 | 120.1° | 121.5° |
| N14 | C18 | H18 | 116.0° | 115.5° |
| N14 | S15 | N10 | 103.3° | 104.4° |
| N14 | S15 | O16 | 108.2° | 106.8° |
| N14 | S15 | O17 | 107.8° | 106.9° |
| C11 | N10 | S15 | 111.1° | 117.1° |
| C11 | N10 | C9 | 117.5° | 121.5° |
| N10 | C11 | H11A | 108.9° | 109.5° |
| N10 | C11 | H11B | 108.8° | 109.5° |
| N6 | N7 | C8 | 106.0° | 112.0° |
| N7 | N6 | C5 | 111.2° | 111.4° |
| N7 | N6 | H6 | 124.4° | 124.3° |
| N7 | C8 | C9 | 123.5° | 126.9° |
| N7 | C8 | C4 | 110.7° | 106.2° |
| N6 | C5 | N22 | 126.2° | 134.4° |
| N6 | C5 | C4 | 107.4° | 105.8° |
| C5 | N6 | H6 | 124.4° | 124.3° |
| S15 | N10 | C9 | 118.6° | 121.4° |
| N10 | S15 | O16 | 109.7° | 106.8° |
| N10 | S15 | O17 | 107.3° | 106.8° |
| N10 | C9 | C8 | 120.2° | 120.0° |
| N10 | C9 | O21 | 120.5° | 120.1° |
| O16 | S15 | O17 | 119.3° | 123.6° |
| C9 | C8 | C4 | 125.7° | 126.9° |
| C8 | C9 | O21 | 119.3° | 120.0° |
| C8 | C4 | C5 | 104.6° | 104.5° |
| C8 | C4 | C3 | 137.6° | 135.8° |
| N22 | C5 | C4 | 126.4° | 119.8° |
| C5 | N22 | C23 | 114.6° | 121.6° |
| C5 | C4 | C3 | 117.7° | 119.7° |
| N22 | C23 | C2 | 123.3° | 121.7° |
| N22 | C23 | H23 | 118.4° | 119.2° |
| C4 | C3 | C2 | 116.6° | 117.9° |
| C4 | C3 | H3 | 121.7° | 121.1° |
| C23 | C2 | C3 | 121.4° | 119.3° |
| C23 | C2 | BR1 | 119.6° | 120.3° |
| C2 | C23 | H23 | 118.4° | 119.2° |
| C3 | C2 | BR1 | 119.0° | 120.3° |
| C2 | C3 | H3 | 121.7° | 121.0° |
| H12B | C12 | H12A | 109.5° | 109.2° |
| H19A | C19 | H19B | 109.4° | 115.6° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H13B | C13 | H13A | 109.5° | 109.6° |
| H20A | C20 | H20B | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H19A | 109.5° | 107.4° |
| C18 | C19 | C20 | H19B | 109.5° | 107.5° |
| C19 | C18 | N14 | C13 | 58.0° | 54.8° |
| C19 | C18 | C20 | N14 | 107.7° | 107.5° |
| C19 | C18 | C20 | H18 | 106.1° | 107.5° |
| C19 | C18 | N14 | H18 | 144.4° | 145.7° |
| C19 | C18 | N14 | S15 | 158.0° | 125.2° |
| C18 | C19 | H19A | H19B | 144.7° | 145.7° |
| C18 | C19 | C20 | H20A | 109.5° | 107.5° |
| C18 | C19 | C20 | H20B | 109.5° | 107.5° |
| C20 | C19 | H19A | H19B | 144.7° | 145.7° |
| C19 | C20 | H20A | H20B | 144.7° | 145.7° |
| C13 | C12 | C11 | H12B | 120.1° | 120.3° |
| C13 | C12 | C11 | H12A | 120.2° | 120.4° |
| C12 | C13 | N14 | H13B | 120.0° | 119.9° |
| C12 | C13 | N14 | H13A | 120.0° | 119.9° |
| C12 | C13 | N14 | C18 | 84.8° | 124.5° |
| C12 | C13 | N14 | S15 | 61.8° | 55.5° |
| C13 | C12 | C11 | N10 | 61.4° | 64.6° |
| C13 | C12 | H12B | H12A | 119.6° | 119.4° |
| C13 | C12 | C11 | H11A | 59.0° | 175.4° |
| C13 | C12 | C11 | H11B | 178.3° | 55.3° |
| C12 | C13 | H13B | H13A | 119.8° | 120.1° |
| C11 | C12 | C13 | N14 | 61.5° | 64.6° |
| C12 | C11 | N10 | H11A | 120.4° | 120.0° |
| C12 | C11 | N10 | H11B | 120.4° | 119.9° |
| C12 | C11 | N10 | S15 | 59.5° | 55.4° |
| C12 | C11 | N10 | C9 | 159.2° | 124.5° |
| C11 | C12 | H12B | H12A | 119.5° | 119.4° |
| C12 | C11 | H11A | H11B | 118.8° | 120.1° |
| C11 | C12 | C13 | H13B | 178.4° | 55.3° |
| C11 | C12 | C13 | H13A | 58.5° | 175.5° |
| C13 | N14 | C18 | C20 | 127.6° | 13.9° |
| C13 | N14 | C18 | S15 | 144.0° | 180.0° |
| C13 | N14 | S15 | N10 | 56.3° | 42.7° |
| C13 | N14 | S15 | O16 | 60.0° | 155.6° |
| C13 | N14 | S15 | O17 | 169.6° | 70.3° |
| N14 | C13 | C12 | H12B | 178.4° | 175.1° |
| N14 | C13 | C12 | H12A | 58.6° | 55.7° |
| N14 | C13 | H13B | H13A | 119.9° | 120.1° |
| C13 | N14 | C18 | H18 | 86.3° | 159.6° |
| C20 | C18 | N14 | H18 | 146.0° | 145.7° |
| C20 | C18 | N14 | S15 | 88.4° | 166.1° |
| C18 | C20 | H20A | H20B | 144.7° | 145.6° |
| C18 | N14 | S15 | N10 | 89.5° | 137.4° |
| C18 | N14 | S15 | O16 | 154.2° | 24.4° |
| C18 | N14 | S15 | O17 | 23.9° | 109.7° |
| N14 | C18 | C19 | H19A | 141.1° | 145.0° |
| N14 | C18 | C19 | H19B | 0.1° | 0.0° |
| C18 | N14 | C13 | H13B | 35.2° | 115.5° |
| C18 | N14 | C13 | H13A | 155.2° | 4.6° |
| N14 | C18 | C20 | H20A | 142.8° | 145.0° |
| N14 | C18 | C20 | H20B | 1.7° | 0.0° |
| N14 | S15 | N10 | C11 | 53.9° | 42.6° |
| N14 | S15 | N10 | O16 | 115.2° | 112.9° |
| N14 | S15 | N10 | O17 | 113.8° | 113.0° |
| N14 | S15 | N10 | C9 | 165.3° | 137.3° |
| N14 | S15 | O16 | O17 | 123.7° | 124.4° |
| S15 | N14 | C13 | H13B | 178.2° | 64.4° |
| S15 | N14 | C13 | H13A | 58.2° | 175.4° |
| S15 | N14 | C18 | H18 | 57.6° | 20.4° |
| C11 | N10 | S15 | C9 | 140.8° | 179.9° |
| C11 | N10 | S15 | O16 | 61.3° | 155.6° |
| C11 | N10 | S15 | O17 | 167.7° | 70.4° |
| C11 | N10 | C9 | C8 | 49.3° | 6.4° |
| C11 | N10 | C9 | O21 | 129.8° | 173.7° |
| N10 | C11 | C12 | H12B | 178.5° | 175.1° |
| N10 | C11 | C12 | H12A | 58.8° | 55.8° |
| N10 | C11 | H11A | H11B | 118.9° | 120.1° |
| N7 | N6 | C5 | H6 | 180.0° | 179.8° |
| N6 | N7 | C8 | C9 | 178.5° | 179.7° |
| N6 | N7 | C8 | C4 | 0.1° | 0.2° |
| N7 | N6 | C5 | N22 | 179.9° | 179.9° |
| N7 | N6 | C5 | C4 | 0.1° | 0.4° |
| C8 | N7 | N6 | C5 | 0.1° | 0.4° |
| N7 | C8 | C9 | N10 | 8.7° | 4.9° |
| N7 | C8 | C9 | C4 | 178.5° | 179.9° |
| N7 | C8 | C4 | C5 | 0.1° | 0.0° |
| N7 | C8 | C9 | O21 | 172.1° | 175.1° |
| N7 | C8 | C4 | C3 | 179.9° | 180.0° |
| C8 | N7 | N6 | H6 | 179.9° | 179.8° |
| N6 | C5 | C4 | C8 | 0.0° | 0.2° |
| N6 | C5 | N22 | C4 | 180.0° | 179.7° |
| N6 | C5 | N22 | C23 | 180.0° | 180.0° |
| N6 | C5 | C4 | C3 | 179.9° | 179.8° |
| N10 | S15 | O16 | O17 | 124.3° | 124.3° |
| S15 | N10 | C9 | C8 | 172.3° | 173.7° |
| S15 | N10 | C9 | O21 | 8.5° | 6.2° |
| S15 | N10 | C11 | H11A | 60.8° | 175.4° |
| S15 | N10 | C11 | H11B | 179.9° | 64.5° |
| C9 | N10 | S15 | O16 | 79.5° | 24.4° |
| C9 | N10 | S15 | O17 | 51.5° | 109.7° |
| N10 | C9 | C8 | O21 | 179.2° | 179.9° |
| N10 | C9 | C8 | C4 | 169.8° | 175.2° |
| C9 | N10 | C11 | H11A | 80.4° | 4.5° |
| C9 | N10 | C11 | H11B | 38.8° | 115.6° |
| C9 | C8 | C4 | C5 | 178.6° | 179.9° |
| C9 | C8 | C4 | C3 | 1.2° | 0.1° |
| C8 | C4 | C5 | N22 | 180.0° | 180.0° |
| C8 | C4 | C5 | C3 | 179.8° | 180.0° |
| C4 | C8 | C9 | O21 | 9.4° | 4.8° |
| C8 | C4 | C3 | C2 | 179.9° | 180.0° |
| C8 | C4 | C3 | H3 | 0.1° | 0.2° |
| N22 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | N22 | C23 | C2 | 0.1° | 0.6° |
| C5 | N22 | C23 | H23 | 179.9° | 180.0° |
| N22 | C5 | N6 | H6 | 0.1° | 0.1° |
| C4 | C5 | N22 | C23 | 0.0° | 0.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.8° |
| C4 | C5 | N6 | H6 | 179.9° | 179.8° |
| N22 | C23 | C2 | H23 | 180.0° | 179.4° |
| N22 | C23 | C2 | C3 | 0.0° | 0.6° |
| N22 | C23 | C2 | BR1 | 179.2° | 179.4° |
| C4 | C3 | C2 | C23 | 0.1° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | BR1 | 179.1° | 179.8° |
| C23 | C2 | C3 | BR1 | 179.2° | 180.0° |
| C23 | C2 | C3 | H3 | 179.9° | 180.0° |
| C3 | C2 | C23 | H23 | 180.0° | 180.0° |
| BR1 | C2 | C3 | H3 | 0.9° | 0.0° |
| BR1 | C2 | C23 | H23 | 0.8° | 0.1° |
| H12B | C12 | C11 | H11A | 61.1° | 55.2° |
| H12B | C12 | C11 | H11B | 58.1° | 65.0° |
| H12B | C12 | C13 | H13B | 58.3° | 64.9° |
| H12B | C12 | C13 | H13A | 61.6° | 55.2° |
| H12A | C12 | C11 | H11A | 179.2° | 64.2° |
| H12A | C12 | C11 | H11B | 61.6° | 175.7° |
| H12A | C12 | C13 | H13B | 61.4° | 175.7° |
| H12A | C12 | C13 | H13A | 178.7° | 64.2° |
| H19A | C19 | C18 | H18 | 3.3° | 0.0° |
| H19A | C19 | C20 | H20A | 0.0° | 0.0° |
| H19A | C19 | C20 | H20B | 141.0° | 145.1° |
| H19B | C19 | C18 | H18 | 144.3° | 145.0° |
| H19B | C19 | C20 | H20A | 141.0° | 145.1° |
| H19B | C19 | C20 | H20B | 0.0° | 0.0° |
| H18 | C18 | C20 | H20A | 3.4° | 0.0° |
| H18 | C18 | C20 | H20B | 144.4° | 145.0° |
