A1BGP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| S1 | C4 | sing | 1.71Å | 1.74Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C4 | N2 | doub | 1.29Å | 1.30Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.54Å | 1.51Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C18 | sing | 1.55Å | 1.54Å | |
| C2 | N2 | sing | 1.34Å | 1.39Å | Aromatic |
| N3 | C18 | sing | 1.47Å | 1.48Å | |
| C5 | C9 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.6° | 120.0° |
| O1 | C1 | N3 | 119.4° | 120.0° |
| C1 | C2 | C3 | 123.3° | 123.2° |
| C2 | C1 | N3 | 121.9° | 120.0° |
| C1 | C2 | N2 | 123.0° | 123.2° |
| C2 | C3 | S1 | 110.9° | 108.9° |
| C3 | C2 | N2 | 113.6° | 113.7° |
| C2 | C3 | H1 | 124.5° | 125.5° |
| C3 | S1 | C4 | 88.6° | 91.1° |
| S1 | C3 | H1 | 124.5° | 125.6° |
| S1 | C4 | C5 | 122.9° | 124.7° |
| S1 | C4 | N2 | 114.2° | 110.6° |
| C4 | C5 | C6 | 110.7° | 109.5° |
| C5 | C4 | N2 | 122.9° | 124.7° |
| C4 | C5 | C9 | 113.9° | 109.5° |
| C4 | C5 | H2 | 106.8° | 109.5° |
| C5 | C6 | C7 | 112.4° | 109.2° |
| C6 | C5 | C9 | 111.7° | 109.2° |
| C6 | C5 | H2 | 106.6° | 109.5° |
| C5 | C6 | H4 | 108.7° | 109.5° |
| C5 | C6 | H3 | 108.7° | 109.5° |
| C6 | C7 | C8 | 111.3° | 109.3° |
| C7 | C6 | H4 | 108.8° | 109.5° |
| C7 | C6 | H3 | 108.8° | 109.6° |
| C6 | C7 | H5 | 109.0° | 109.5° |
| C6 | C7 | H6 | 109.0° | 109.5° |
| C7 | C8 | N1 | 113.9° | 109.5° |
| C8 | C7 | H5 | 109.0° | 109.5° |
| C8 | C7 | H6 | 109.0° | 109.5° |
| C7 | C8 | H7 | 108.3° | 109.5° |
| C7 | C8 | H8 | 108.4° | 109.4° |
| C8 | N1 | C9 | 111.5° | 111.2° |
| C8 | N1 | H9 | 109.0° | 111.0° |
| N1 | C8 | H7 | 108.4° | 109.5° |
| N1 | C8 | H8 | 108.3° | 109.4° |
| N1 | C9 | C5 | 111.6° | 109.5° |
| C9 | N1 | H9 | 108.9° | 111.0° |
| N1 | C9 | H10 | 108.9° | 109.5° |
| N1 | C9 | H11 | 109.0° | 109.5° |
| C4 | N2 | C2 | 110.5° | 115.8° |
| C1 | N3 | C10 | 122.4° | 125.6° |
| C1 | N3 | C18 | 125.8° | 125.7° |
| N3 | C10 | C11 | 102.9° | 107.3° |
| C10 | N3 | C18 | 111.4° | 108.7° |
| N3 | C10 | H13 | 111.1° | 109.9° |
| N3 | C10 | H12 | 111.1° | 109.9° |
| C10 | C11 | C12 | 103.0° | 102.9° |
| C11 | C10 | H13 | 111.1° | 109.8° |
| C11 | C10 | H12 | 111.1° | 109.9° |
| C10 | C11 | H15 | 111.1° | 110.8° |
| C10 | C11 | H14 | 111.1° | 110.7° |
| C11 | C12 | C13 | 116.4° | 111.0° |
| C11 | C12 | C18 | 104.3° | 101.6° |
| C12 | C11 | H15 | 111.1° | 110.7° |
| C12 | C11 | H14 | 111.1° | 110.7° |
| C11 | C12 | H16 | 106.2° | 111.0° |
| C12 | C13 | C14 | 120.4° | 120.4° |
| C13 | C12 | C18 | 116.8° | 111.0° |
| C12 | C13 | C17 | 121.8° | 120.4° |
| C13 | C12 | H16 | 106.2° | 110.9° |
| C13 | C14 | C15 | 120.1° | 118.4° |
| C14 | C13 | C17 | 117.8° | 119.2° |
| C13 | C14 | H17 | 120.0° | 120.8° |
| C14 | C15 | C16 | 118.3° | 119.2° |
| C14 | C15 | H18 | 120.8° | 120.4° |
| C15 | C14 | H17 | 120.0° | 120.8° |
| C15 | C16 | N4 | 123.4° | 120.8° |
| C16 | C15 | H18 | 120.8° | 120.4° |
| C15 | C16 | H19 | 118.3° | 119.7° |
| C16 | N4 | C17 | 117.9° | 121.7° |
| N4 | C16 | H19 | 118.3° | 119.6° |
| N4 | C17 | C13 | 122.5° | 120.8° |
| N4 | C17 | H20 | 118.8° | 119.6° |
| C12 | C18 | N3 | 103.3° | 104.8° |
| C18 | C12 | H16 | 106.0° | 111.0° |
| C12 | C18 | H22 | 111.0° | 110.3° |
| C12 | C18 | H21 | 111.0° | 110.4° |
| N3 | C18 | H22 | 111.0° | 110.4° |
| N3 | C18 | H21 | 111.0° | 110.4° |
| C9 | C5 | H2 | 106.7° | 109.5° |
| C5 | C9 | H10 | 109.0° | 109.4° |
| C5 | C9 | H11 | 108.9° | 109.4° |
| C13 | C17 | H20 | 118.8° | 119.6° |
| H4 | C6 | H3 | 109.5° | 109.6° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H13 | C10 | H12 | 109.5° | 110.0° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H15 | C11 | H14 | 109.5° | 110.8° |
| H22 | C18 | H21 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N3 | 177.1° | 180.0° |
| O1 | C1 | C2 | C3 | 43.2° | 0.0° |
| O1 | C1 | N3 | C10 | 58.9° | 180.0° |
| O1 | C1 | C2 | N2 | 132.2° | 179.9° |
| O1 | C1 | N3 | C18 | 113.3° | 0.3° |
| C1 | C2 | C3 | N2 | 175.8° | 179.9° |
| C1 | C2 | C3 | S1 | 165.6° | 180.0° |
| C1 | C2 | N2 | C4 | 159.9° | 179.8° |
| C2 | C1 | N3 | C10 | 118.2° | 0.1° |
| C2 | C1 | N3 | C18 | 69.6° | 179.7° |
| C1 | C2 | C3 | H1 | 14.4° | 0.0° |
| C2 | C3 | S1 | H1 | 180.0° | 180.0° |
| C2 | C3 | S1 | C4 | 1.7° | 0.2° |
| C3 | C2 | N2 | C4 | 15.9° | 0.2° |
| C3 | C2 | C1 | N3 | 139.6° | 180.0° |
| C3 | S1 | C4 | C5 | 172.8° | 180.0° |
| C3 | S1 | C4 | N2 | 7.6° | 0.3° |
| S1 | C3 | C2 | N2 | 10.2° | 0.1° |
| S1 | C4 | C5 | N2 | 179.6° | 179.7° |
| S1 | C4 | C5 | C6 | 139.1° | 59.7° |
| S1 | C4 | N2 | C2 | 14.5° | 0.3° |
| S1 | C4 | C5 | C9 | 12.3° | 60.1° |
| S1 | C4 | C5 | H2 | 105.2° | 179.7° |
| C4 | S1 | C3 | H1 | 178.3° | 179.8° |
| C4 | C5 | C6 | C9 | 128.0° | 120.0° |
| C4 | C5 | C6 | H2 | 115.8° | 120.1° |
| C4 | C5 | C6 | C7 | 161.5° | 177.6° |
| C4 | C5 | C9 | N1 | 101.6° | 179.1° |
| C5 | C4 | N2 | C2 | 165.9° | 180.0° |
| C4 | C5 | C9 | H2 | 117.6° | 120.1° |
| C4 | C5 | C6 | H4 | 78.0° | 62.5° |
| C4 | C5 | C6 | H3 | 41.1° | 57.7° |
| C4 | C5 | C9 | H10 | 138.1° | 60.9° |
| C4 | C5 | C9 | H11 | 18.7° | 59.1° |
| C5 | C6 | C7 | H4 | 120.4° | 119.9° |
| C5 | C6 | C7 | H3 | 120.4° | 119.9° |
| C5 | C6 | C7 | C8 | 55.4° | 57.6° |
| C6 | C5 | C9 | N1 | 24.7° | 59.1° |
| C6 | C5 | C4 | N2 | 41.3° | 120.0° |
| C6 | C5 | C9 | H2 | 116.1° | 119.9° |
| C5 | C6 | H4 | H3 | 118.6° | 120.1° |
| C5 | C6 | C7 | H5 | 64.9° | 62.3° |
| C5 | C6 | C7 | H6 | 175.6° | 177.6° |
| C6 | C5 | C9 | H10 | 95.6° | 179.1° |
| C6 | C5 | C9 | H11 | 145.0° | 60.9° |
| C6 | C7 | C8 | H5 | 120.3° | 119.9° |
| C6 | C7 | C8 | H6 | 120.3° | 120.0° |
| C6 | C7 | C8 | N1 | 16.4° | 59.2° |
| C7 | C6 | C5 | C9 | 33.5° | 57.6° |
| C7 | C6 | C5 | H2 | 82.6° | 62.3° |
| C7 | C6 | H4 | H3 | 118.7° | 120.2° |
| C6 | C7 | H5 | H6 | 119.2° | 120.1° |
| C6 | C7 | C8 | H7 | 137.0° | 60.9° |
| C6 | C7 | C8 | H8 | 104.3° | 179.1° |
| C7 | C8 | N1 | H7 | 120.7° | 120.0° |
| C7 | C8 | N1 | H8 | 120.7° | 120.0° |
| C7 | C8 | N1 | C9 | 42.9° | 61.8° |
| C7 | C8 | N1 | H9 | 163.2° | 62.3° |
| C8 | C7 | C6 | H4 | 175.8° | 177.5° |
| C8 | C7 | C6 | H3 | 65.0° | 62.3° |
| C8 | C7 | H5 | H6 | 119.1° | 120.1° |
| C7 | C8 | H7 | H8 | 118.0° | 120.0° |
| C8 | N1 | C9 | H9 | 120.3° | 124.1° |
| C8 | N1 | C9 | C5 | 65.8° | 61.8° |
| N1 | C8 | C7 | H5 | 103.9° | 60.7° |
| N1 | C8 | C7 | H6 | 136.7° | 179.1° |
| N1 | C8 | H7 | H8 | 118.0° | 120.0° |
| C8 | N1 | C9 | H10 | 54.6° | 178.2° |
| C8 | N1 | C9 | H11 | 173.9° | 58.2° |
| N1 | C9 | C5 | H10 | 120.3° | 120.0° |
| N1 | C9 | C5 | H11 | 120.3° | 120.0° |
| N1 | C9 | C5 | H2 | 140.8° | 60.7° |
| C9 | N1 | C8 | H7 | 77.8° | 58.2° |
| C9 | N1 | C8 | H8 | 163.5° | 178.3° |
| N1 | C9 | H10 | H11 | 119.0° | 120.0° |
| N2 | C4 | C5 | C9 | 168.1° | 120.2° |
| N2 | C4 | C5 | H2 | 74.4° | 0.1° |
| C1 | N3 | C10 | C18 | 173.2° | 179.7° |
| C1 | N3 | C10 | C11 | 163.2° | 179.2° |
| C1 | N3 | C18 | C12 | 173.4° | 156.1° |
| N3 | C1 | C2 | N2 | 44.9° | 0.0° |
| C1 | N3 | C10 | H13 | 77.9° | 61.4° |
| C1 | N3 | C10 | H12 | 44.2° | 59.8° |
| C1 | N3 | C18 | H22 | 54.4° | 37.4° |
| C1 | N3 | C18 | H21 | 67.6° | 85.0° |
| N3 | C10 | C11 | H13 | 119.0° | 119.4° |
| N3 | C10 | C11 | H12 | 118.9° | 119.5° |
| N3 | C10 | C11 | C12 | 36.9° | 22.2° |
| C10 | N3 | C18 | C12 | 0.4° | 24.1° |
| N3 | C10 | H13 | H12 | 123.1° | 121.2° |
| N3 | C10 | C11 | H15 | 155.9° | 96.1° |
| N3 | C10 | C11 | H14 | 82.0° | 140.5° |
| C10 | N3 | C18 | H22 | 118.6° | 142.9° |
| C10 | N3 | C18 | H21 | 119.4° | 94.7° |
| C10 | C11 | C12 | H15 | 118.9° | 118.4° |
| C10 | C11 | C12 | H14 | 119.0° | 118.3° |
| C10 | C11 | C12 | C13 | 92.9° | 153.6° |
| C10 | C11 | C12 | C18 | 37.4° | 35.5° |
| C11 | C10 | N3 | C18 | 23.6° | 1.0° |
| C11 | C10 | H13 | H12 | 123.0° | 121.0° |
| C10 | C11 | H15 | H14 | 123.0° | 123.3° |
| C10 | C11 | C12 | H16 | 149.1° | 82.6° |
| C11 | C12 | C13 | C18 | 124.1° | 112.1° |
| C11 | C12 | C13 | H16 | 118.0° | 123.9° |
| C11 | C12 | C13 | C14 | 80.7° | 120.1° |
| C11 | C12 | C18 | H16 | 111.8° | 118.1° |
| C11 | C12 | C18 | N3 | 22.8° | 37.1° |
| C11 | C12 | C13 | C17 | 101.5° | 60.3° |
| C12 | C11 | C10 | H13 | 82.0° | 141.7° |
| C12 | C11 | C10 | H12 | 155.9° | 97.2° |
| C12 | C11 | H15 | H14 | 123.0° | 123.2° |
| C11 | C12 | C18 | H22 | 141.9° | 155.9° |
| C11 | C12 | C18 | H21 | 96.2° | 81.8° |
| C12 | C13 | C14 | C17 | 177.9° | 179.7° |
| C12 | C13 | C14 | C15 | 178.9° | 179.7° |
| C12 | C13 | C17 | N4 | 178.8° | 179.7° |
| C13 | C12 | C18 | H16 | 118.1° | 123.9° |
| C13 | C12 | C18 | N3 | 107.2° | 155.1° |
| C12 | C13 | C17 | H20 | 1.2° | 0.2° |
| C13 | C12 | C11 | H15 | 26.0° | 35.2° |
| C13 | C12 | C11 | H14 | 148.1° | 88.1° |
| C12 | C13 | C14 | H17 | 1.0° | 0.3° |
| C13 | C12 | C18 | H22 | 11.8° | 86.1° |
| C13 | C12 | C18 | H21 | 133.8° | 36.2° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C17 | N4 | 0.9° | 0.0° |
| C14 | C13 | C12 | C18 | 155.2° | 127.8° |
| C13 | C14 | C15 | H18 | 179.7° | 180.0° |
| C14 | C13 | C17 | H20 | 179.1° | 179.9° |
| C14 | C13 | C12 | H16 | 37.2° | 3.9° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.5° | 0.1° |
| C15 | C14 | C13 | C17 | 1.0° | 0.0° |
| C14 | C15 | C16 | H19 | 179.5° | 179.9° |
| C15 | C16 | N4 | H19 | 180.0° | 179.9° |
| C15 | C16 | N4 | C17 | 0.6° | 0.1° |
| C16 | C15 | C14 | H17 | 179.6° | 180.0° |
| C16 | N4 | C17 | C13 | 0.1° | 0.1° |
| N4 | C16 | C15 | H18 | 179.5° | 179.9° |
| C16 | N4 | C17 | H20 | 179.9° | 179.9° |
| N4 | C17 | C13 | H20 | 180.0° | 180.0° |
| C17 | N4 | C16 | H19 | 179.4° | 179.9° |
| C12 | C18 | N3 | H22 | 119.0° | 118.8° |
| C12 | C18 | N3 | H21 | 119.0° | 118.9° |
| C18 | C12 | C13 | C17 | 22.6° | 51.9° |
| C18 | C12 | C11 | H15 | 156.3° | 82.8° |
| C18 | C12 | C11 | H14 | 81.6° | 153.9° |
| C12 | C18 | H22 | H21 | 122.8° | 122.3° |
| N2 | C2 | C3 | H1 | 169.8° | 180.0° |
| C18 | N3 | C10 | H13 | 95.4° | 118.3° |
| C18 | N3 | C10 | H12 | 142.5° | 120.5° |
| N3 | C18 | C12 | H16 | 134.7° | 81.1° |
| N3 | C18 | H22 | H21 | 122.8° | 122.3° |
| C5 | C9 | N1 | H9 | 173.9° | 62.3° |
| C9 | C5 | C6 | H4 | 154.0° | 177.5° |
| C9 | C5 | C6 | H3 | 86.9° | 62.3° |
| C5 | C9 | H10 | H11 | 119.0° | 119.9° |
| C17 | C13 | C12 | H16 | 140.6° | 175.8° |
| C17 | C13 | C14 | H17 | 178.9° | 180.0° |
| H9 | N1 | C8 | H7 | 42.5° | 177.7° |
| H9 | N1 | C8 | H8 | 76.2° | 57.6° |
| H9 | N1 | C9 | H10 | 65.7° | 57.7° |
| H9 | N1 | C9 | H11 | 53.6° | 177.7° |
| H2 | C5 | C6 | H4 | 37.8° | 57.6° |
| H2 | C5 | C6 | H3 | 156.9° | 177.7° |
| H2 | C5 | C9 | H10 | 20.5° | 59.3° |
| H2 | C5 | C9 | H11 | 98.9° | 179.2° |
| H4 | C6 | C7 | H5 | 55.5° | 57.6° |
| H4 | C6 | C7 | H6 | 63.9° | 62.5° |
| H3 | C6 | C7 | H5 | 174.7° | 177.8° |
| H3 | C6 | C7 | H6 | 55.2° | 57.7° |
| H5 | C7 | C8 | H7 | 16.8° | 179.2° |
| H5 | C7 | C8 | H8 | 135.5° | 59.2° |
| H6 | C7 | C8 | H7 | 102.7° | 59.1° |
| H6 | C7 | C8 | H8 | 16.0° | 60.9° |
| H13 | C10 | C11 | H15 | 36.9° | 23.3° |
| H13 | C10 | C11 | H14 | 159.0° | 100.0° |
| H12 | C10 | C11 | H15 | 85.2° | 144.4° |
| H12 | C10 | C11 | H14 | 36.9° | 21.1° |
| H18 | C15 | C14 | H17 | 0.4° | 0.0° |
| H18 | C15 | C16 | H19 | 0.5° | 0.1° |
| H15 | C11 | C12 | H16 | 92.0° | 159.0° |
| H14 | C11 | C12 | H16 | 30.1° | 35.8° |
| H16 | C12 | C18 | H22 | 106.3° | 37.7° |
| H16 | C12 | C18 | H21 | 15.7° | 160.1° |
