A1MAP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.33Å | 1.54Å | |
| O4 | C3 | doub | 1.22Å | 1.21Å | |
| N14 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N14 | C13 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.52Å | |
| C3 | N5 | sing | 1.35Å | 1.36Å | |
| C20 | C6 | sing | 1.53Å | 1.54Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| C6 | N5 | sing | 1.47Å | 1.48Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C13 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
| N16 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| N19 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.46Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.38Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | C21 | sing | 1.48Å | 1.48Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C30 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C30 | N29 | doub | 1.31Å | 1.32Å | Aromatic |
| C23 | C28 | doub | 1.42Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| N29 | C28 | sing | 1.34Å | 1.34Å | Aromatic |
| C28 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.1° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H4 | 122.9° | 120.1° |
| O4 | C3 | C2 | 118.7° | 120.0° |
| O4 | C3 | N5 | 120.5° | 120.0° |
| C15 | N14 | C13 | 116.9° | 120.7° |
| N14 | C15 | N16 | 125.1° | 122.7° |
| N14 | C15 | H9 | 117.5° | 118.7° |
| N14 | C13 | N19 | 130.5° | 134.0° |
| N14 | C13 | C12 | 120.8° | 118.5° |
| C15 | N16 | C17 | 121.9° | 121.0° |
| N16 | C15 | H9 | 117.4° | 118.6° |
| C2 | C3 | N5 | 120.8° | 120.0° |
| C3 | C2 | H4 | 122.9° | 119.9° |
| C3 | N5 | C6 | 122.1° | 120.0° |
| C3 | N5 | H13 | 119.0° | 120.0° |
| C6 | C20 | N19 | 112.9° | 108.9° |
| C20 | C6 | N5 | 114.3° | 109.4° |
| C20 | C6 | C8 | 110.8° | 109.6° |
| C20 | C6 | H6 | 107.8° | 109.4° |
| C6 | C20 | H18 | 108.6° | 109.6° |
| C6 | C20 | H19 | 108.6° | 109.6° |
| C20 | N19 | C13 | 124.3° | 126.1° |
| C20 | N19 | C10 | 126.1° | 123.9° |
| N19 | C20 | H18 | 108.6° | 109.6° |
| N19 | C20 | H19 | 108.6° | 109.5° |
| N5 | C6 | C8 | 107.6° | 109.5° |
| N5 | C6 | H6 | 108.5° | 109.4° |
| C6 | N5 | H13 | 118.9° | 120.0° |
| C6 | C8 | C9 | 113.2° | 109.2° |
| C8 | C6 | H6 | 107.7° | 109.5° |
| C6 | C8 | H7 | 108.5° | 109.5° |
| C6 | C8 | H8 | 108.6° | 109.5° |
| N19 | C13 | C12 | 108.7° | 107.5° |
| C13 | N19 | C10 | 109.6° | 110.0° |
| C13 | C12 | C17 | 119.2° | 118.8° |
| C13 | C12 | C11 | 105.2° | 106.2° |
| N16 | C17 | C12 | 116.0° | 118.3° |
| N16 | C17 | N18 | 118.7° | 120.8° |
| N19 | C10 | C9 | 122.4° | 124.1° |
| N19 | C10 | C11 | 110.4° | 109.7° |
| C8 | C9 | C10 | 107.1° | 108.2° |
| C9 | C8 | H7 | 108.6° | 109.5° |
| C9 | C8 | H8 | 108.5° | 109.6° |
| C8 | C9 | H14 | 110.1° | 109.7° |
| C8 | C9 | H15 | 110.1° | 109.7° |
| C17 | C12 | C11 | 135.6° | 135.0° |
| C12 | C17 | N18 | 125.2° | 120.8° |
| C12 | C11 | C10 | 106.2° | 106.5° |
| C12 | C11 | C21 | 127.5° | 126.7° |
| C17 | N18 | H16 | 109.5° | 120.0° |
| C17 | N18 | H17 | 109.5° | 120.0° |
| C9 | C10 | C11 | 127.2° | 126.2° |
| C10 | C9 | H14 | 110.0° | 109.7° |
| C10 | C9 | H15 | 110.0° | 109.7° |
| C10 | C11 | C21 | 126.2° | 126.8° |
| C11 | C21 | C22 | 118.0° | 120.3° |
| C11 | C21 | C30 | 122.7° | 120.2° |
| C22 | C21 | C30 | 119.2° | 119.5° |
| C21 | C22 | C23 | 118.3° | 118.0° |
| C21 | C22 | H20 | 120.9° | 121.0° |
| C21 | C30 | N29 | 121.5° | 121.6° |
| C21 | C30 | H12 | 119.3° | 119.2° |
| C22 | C23 | C28 | 119.4° | 119.1° |
| C22 | C23 | C24 | 121.2° | 121.2° |
| C23 | C22 | H20 | 120.8° | 121.0° |
| C30 | N29 | C28 | 121.8° | 121.7° |
| N29 | C30 | H12 | 119.2° | 119.2° |
| C28 | C23 | C24 | 119.4° | 119.6° |
| C23 | C28 | N29 | 119.7° | 120.1° |
| C23 | C28 | C27 | 119.1° | 119.0° |
| C23 | C24 | C25 | 119.8° | 119.6° |
| C23 | C24 | H10 | 120.1° | 120.2° |
| N29 | C28 | C27 | 121.2° | 120.8° |
| C28 | C27 | C26 | 119.7° | 119.8° |
| C28 | C27 | H11 | 120.1° | 120.1° |
| C24 | C25 | C26 | 120.7° | 120.9° |
| C25 | C24 | H10 | 120.1° | 120.2° |
| C24 | C25 | H21 | 119.6° | 119.6° |
| C25 | C26 | C27 | 121.2° | 121.1° |
| C26 | C25 | H21 | 119.6° | 119.6° |
| C25 | C26 | H22 | 119.4° | 119.5° |
| C26 | C27 | H11 | 120.2° | 120.1° |
| C27 | C26 | H22 | 119.4° | 119.5° |
| H1 | C1 | H2 | 120.0° | 120.0° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.7° |
| H16 | N18 | H17 | 109.5° | 120.0° |
| H18 | C20 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O4 | 48.3° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | N5 | 134.0° | 179.9° |
| C2 | C1 | H1 | H2 | 180.0° | 179.8° |
| O4 | C3 | C2 | N5 | 177.7° | 179.9° |
| O4 | C3 | N5 | C6 | 0.6° | 0.1° |
| O4 | C3 | C2 | H4 | 131.7° | 180.0° |
| O4 | C3 | N5 | H13 | 179.4° | 179.9° |
| N14 | C15 | N16 | H9 | 180.0° | 180.0° |
| C15 | N14 | C13 | N19 | 179.5° | 180.0° |
| C15 | N14 | C13 | C12 | 0.6° | 0.0° |
| N14 | C15 | N16 | C17 | 1.6° | 0.0° |
| C13 | N14 | C15 | N16 | 1.5° | 0.0° |
| N14 | C13 | N19 | C20 | 0.8° | 0.1° |
| N14 | C13 | N19 | C12 | 179.9° | 180.0° |
| N14 | C13 | N19 | C10 | 179.8° | 179.9° |
| N14 | C13 | C12 | C17 | 0.2° | 0.0° |
| N14 | C13 | C12 | C11 | 179.7° | 179.9° |
| C13 | N14 | C15 | H9 | 178.5° | 180.0° |
| C15 | N16 | C17 | C12 | 0.6° | 0.0° |
| C15 | N16 | C17 | N18 | 178.8° | 179.9° |
| C2 | C3 | N5 | C6 | 177.1° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | N5 | H13 | 2.9° | 0.1° |
| C3 | N5 | C6 | C20 | 115.8° | 155.0° |
| C3 | N5 | C6 | H13 | 180.0° | 179.8° |
| C3 | N5 | C6 | C8 | 120.8° | 84.9° |
| N5 | C3 | C2 | H4 | 46.0° | 0.1° |
| C3 | N5 | C6 | H6 | 4.5° | 35.1° |
| C6 | C20 | N19 | H18 | 120.5° | 119.9° |
| C6 | C20 | N19 | H19 | 120.5° | 119.8° |
| C20 | C6 | N5 | C8 | 123.5° | 120.1° |
| C20 | C6 | N5 | H6 | 120.2° | 119.9° |
| C20 | C6 | C8 | H6 | 117.7° | 120.0° |
| C6 | C20 | N19 | C13 | 176.4° | 162.5° |
| C6 | C20 | N19 | C10 | 2.8° | 17.6° |
| C20 | C6 | C8 | C9 | 59.7° | 70.3° |
| C20 | C6 | C8 | H7 | 60.9° | 169.8° |
| C20 | C6 | C8 | H8 | 179.7° | 49.7° |
| C20 | C6 | N5 | H13 | 64.2° | 25.2° |
| C6 | C20 | H18 | H19 | 118.5° | 120.3° |
| N19 | C20 | C6 | N5 | 90.3° | 171.3° |
| N19 | C20 | C6 | C8 | 31.4° | 51.2° |
| C20 | N19 | C13 | C10 | 179.4° | 179.9° |
| C20 | N19 | C13 | C12 | 179.1° | 179.9° |
| C20 | N19 | C10 | C9 | 0.8° | 0.0° |
| C20 | N19 | C10 | C11 | 178.6° | 179.9° |
| N19 | C20 | C6 | H6 | 149.0° | 68.8° |
| N19 | C20 | H18 | H19 | 118.4° | 120.3° |
| N5 | C6 | C8 | H6 | 116.8° | 120.0° |
| N5 | C6 | C8 | C9 | 65.9° | 169.7° |
| N5 | C6 | C8 | H7 | 173.6° | 49.8° |
| N5 | C6 | C8 | H8 | 54.7° | 70.4° |
| N5 | C6 | C20 | H18 | 30.1° | 51.4° |
| N5 | C6 | C20 | H19 | 149.2° | 68.9° |
| C6 | C8 | C9 | H7 | 120.5° | 119.9° |
| C6 | C8 | C9 | H8 | 120.6° | 119.9° |
| C6 | C8 | C9 | C10 | 53.9° | 49.0° |
| C6 | C8 | H7 | H8 | 118.3° | 120.1° |
| C8 | C6 | N5 | H13 | 59.2° | 94.9° |
| C6 | C8 | C9 | H14 | 173.5° | 70.7° |
| C6 | C8 | C9 | H15 | 65.7° | 168.7° |
| C8 | C6 | C20 | H18 | 151.9° | 68.6° |
| C8 | C6 | C20 | H19 | 89.1° | 171.0° |
| N19 | C13 | C12 | C17 | 179.8° | 180.0° |
| N19 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | N19 | C10 | C9 | 179.9° | 179.9° |
| C13 | N19 | C10 | C11 | 0.7° | 0.1° |
| C13 | N19 | C20 | H18 | 55.9° | 77.6° |
| C13 | N19 | C20 | H19 | 63.1° | 42.7° |
| C13 | C12 | C17 | N16 | 0.2° | 0.0° |
| C12 | C13 | N19 | C10 | 0.3° | 0.1° |
| C13 | C12 | C17 | C11 | 179.4° | 180.0° |
| C13 | C12 | C17 | N18 | 177.8° | 179.9° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C11 | C21 | 177.6° | 179.9° |
| N16 | C17 | C12 | N18 | 178.0° | 179.9° |
| N16 | C17 | C12 | C11 | 179.6° | 180.0° |
| C17 | N16 | C15 | H9 | 178.5° | 180.0° |
| N16 | C17 | N18 | H16 | 0.0° | 180.0° |
| N16 | C17 | N18 | H17 | 120.0° | 0.1° |
| N19 | C10 | C9 | C8 | 24.3° | 15.9° |
| N19 | C10 | C11 | C12 | 0.8° | 0.1° |
| N19 | C10 | C9 | C11 | 179.3° | 179.9° |
| N19 | C10 | C11 | C21 | 177.8° | 179.9° |
| N19 | C10 | C9 | H14 | 144.0° | 103.8° |
| N19 | C10 | C9 | H15 | 95.4° | 135.6° |
| C10 | N19 | C20 | H18 | 123.3° | 102.3° |
| C10 | N19 | C20 | H19 | 117.7° | 137.4° |
| C8 | C9 | C10 | H14 | 119.7° | 119.7° |
| C8 | C9 | C10 | H15 | 119.7° | 119.7° |
| C8 | C9 | C10 | C11 | 156.4° | 164.2° |
| C9 | C8 | C6 | H6 | 177.4° | 49.7° |
| C9 | C8 | H7 | H8 | 118.3° | 120.2° |
| C8 | C9 | H14 | H15 | 121.1° | 120.7° |
| C17 | C12 | C11 | C10 | 180.0° | 179.9° |
| C17 | C12 | C11 | C21 | 3.0° | 0.1° |
| C12 | C17 | N18 | H16 | 177.9° | 0.1° |
| C12 | C17 | N18 | H17 | 62.0° | 180.0° |
| C11 | C12 | C17 | N18 | 1.6° | 0.1° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C12 | C11 | C10 | C21 | 177.0° | 180.0° |
| C12 | C11 | C21 | C22 | 56.1° | 65.0° |
| C12 | C11 | C21 | C30 | 125.9° | 114.8° |
| C17 | N18 | H16 | H17 | 120.0° | 179.9° |
| C9 | C10 | C11 | C21 | 2.8° | 0.0° |
| C10 | C9 | C8 | H7 | 66.7° | 168.9° |
| C10 | C9 | C8 | H8 | 174.5° | 70.9° |
| C10 | C9 | H14 | H15 | 121.0° | 120.6° |
| C10 | C11 | C21 | C22 | 120.3° | 115.0° |
| C10 | C11 | C21 | C30 | 57.7° | 65.2° |
| C11 | C10 | C9 | H14 | 36.7° | 76.1° |
| C11 | C10 | C9 | H15 | 83.9° | 44.5° |
| C11 | C21 | C22 | C30 | 178.0° | 179.8° |
| C11 | C21 | C22 | C23 | 179.8° | 179.9° |
| C11 | C21 | C30 | N29 | 179.4° | 179.9° |
| C11 | C21 | C30 | H12 | 0.6° | 0.0° |
| C11 | C21 | C22 | H20 | 0.2° | 0.1° |
| C21 | C22 | C23 | H20 | 180.0° | 179.9° |
| C22 | C21 | C30 | N29 | 1.5° | 0.2° |
| C21 | C22 | C23 | C28 | 1.2° | 0.0° |
| C21 | C22 | C23 | C24 | 179.0° | 179.7° |
| C22 | C21 | C30 | H12 | 178.6° | 179.8° |
| C30 | C21 | C22 | C23 | 1.8° | 0.3° |
| C21 | C30 | N29 | H12 | 180.0° | 180.0° |
| C21 | C30 | N29 | C28 | 0.4° | 0.0° |
| C30 | C21 | C22 | H20 | 178.2° | 179.7° |
| C22 | C23 | C28 | C24 | 179.9° | 179.8° |
| C22 | C23 | C28 | N29 | 0.1° | 0.2° |
| C22 | C23 | C28 | C27 | 179.9° | 179.7° |
| C22 | C23 | C24 | C25 | 179.1° | 179.7° |
| C22 | C23 | C24 | H10 | 0.9° | 0.3° |
| C30 | N29 | C28 | C23 | 0.3° | 0.2° |
| C30 | N29 | C28 | C27 | 179.5° | 179.7° |
| C23 | C28 | N29 | C27 | 179.8° | 180.0° |
| C28 | C23 | C24 | C25 | 1.0° | 0.1° |
| C23 | C28 | C27 | C26 | 0.5° | 0.0° |
| C28 | C23 | C24 | H10 | 179.0° | 180.0° |
| C23 | C28 | C27 | H11 | 179.5° | 180.0° |
| C28 | C23 | C22 | H20 | 178.8° | 179.9° |
| C24 | C23 | C28 | N29 | 180.0° | 180.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.0° |
| C23 | C24 | C25 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.1° | 0.1° |
| C24 | C23 | C22 | H20 | 1.0° | 0.3° |
| C23 | C24 | C25 | H21 | 178.8° | 180.0° |
| N29 | C28 | C27 | C26 | 179.3° | 180.0° |
| N29 | C28 | C27 | H11 | 0.8° | 0.0° |
| C28 | N29 | C30 | H12 | 179.6° | 180.0° |
| C28 | C27 | C26 | C25 | 0.5° | 0.0° |
| C28 | C27 | C26 | H11 | 180.0° | 179.9° |
| C28 | C27 | C26 | H22 | 179.6° | 179.9° |
| C24 | C25 | C26 | H21 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C24 | C25 | C26 | H22 | 179.6° | 180.0° |
| C25 | C26 | C27 | H22 | 180.0° | 179.9° |
| C26 | C25 | C24 | H10 | 178.9° | 180.0° |
| C25 | C26 | C27 | H11 | 179.5° | 179.9° |
| C27 | C26 | C25 | H21 | 179.6° | 180.0° |
| H1 | C1 | C2 | H4 | 180.0° | 180.0° |
| H2 | C1 | C2 | H4 | 0.0° | 0.2° |
| H6 | C6 | C8 | H7 | 56.8° | 70.2° |
| H6 | C6 | C8 | H8 | 62.1° | 169.7° |
| H6 | C6 | N5 | H13 | 175.5° | 145.1° |
| H6 | C6 | C20 | H18 | 90.5° | 171.3° |
| H6 | C6 | C20 | H19 | 28.5° | 51.0° |
| H7 | C8 | C9 | H14 | 53.0° | 49.2° |
| H7 | C8 | C9 | H15 | 173.7° | 71.5° |
| H8 | C8 | C9 | H14 | 65.9° | 169.4° |
| H8 | C8 | C9 | H15 | 54.8° | 48.7° |
| H10 | C24 | C25 | H21 | 1.1° | 0.0° |
| H11 | C27 | C26 | H22 | 0.5° | 0.0° |
| H21 | C25 | C26 | H22 | 0.4° | 0.1° |
