A1BEP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N3 | sing | 1.34Å | 1.37Å | |
| C8 | C10 | sing | 1.51Å | 1.50Å | |
| N3 | C9 | sing | 1.34Å | 1.37Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C16 | sing | 1.51Å | 1.52Å | |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| C16 | C11 | sing | 1.53Å | 1.54Å | |
| C16 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C7 | C4 | sing | 1.46Å | 1.45Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C18 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.39Å | |
| N5 | C17 | sing | 1.46Å | 1.46Å | |
| C13 | C17 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C12 | sing | 1.53Å | 1.52Å | |
| C15 | N4 | sing | 1.47Å | 1.49Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| N4 | C14 | sing | 1.47Å | 1.49Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | N3 | 120.4° | 119.4° |
| O1 | C8 | C10 | 122.7° | 119.4° |
| N3 | C8 | C10 | 116.9° | 121.2° |
| C8 | N3 | C9 | 126.7° | 122.6° |
| C8 | N3 | H21 | 116.7° | 118.7° |
| C8 | C10 | C11 | 113.2° | 109.2° |
| C8 | C10 | H5 | 108.6° | 109.5° |
| C8 | C10 | H4 | 108.5° | 109.5° |
| N3 | C9 | C16 | 116.5° | 121.3° |
| N3 | C9 | O2 | 121.0° | 119.4° |
| C9 | N3 | H21 | 116.7° | 118.7° |
| C10 | C11 | C16 | 112.1° | 108.6° |
| C11 | C10 | H5 | 108.6° | 109.5° |
| C11 | C10 | H4 | 108.6° | 109.5° |
| C10 | C11 | H7 | 108.8° | 109.7° |
| C10 | C11 | H6 | 108.8° | 109.7° |
| C16 | C9 | O2 | 122.5° | 119.4° |
| C9 | C16 | C11 | 112.3° | 109.2° |
| C9 | C16 | C7 | 109.7° | 109.5° |
| C9 | C16 | H16 | 107.8° | 109.6° |
| C11 | C16 | C7 | 111.6° | 109.5° |
| C16 | C11 | H7 | 108.8° | 109.6° |
| C16 | C11 | H6 | 108.8° | 109.8° |
| C11 | C16 | H16 | 107.5° | 109.5° |
| C16 | C7 | N1 | 120.9° | 126.1° |
| C16 | C7 | C4 | 128.2° | 126.1° |
| C7 | C16 | H16 | 107.8° | 109.5° |
| N1 | C7 | C4 | 110.9° | 107.8° |
| C7 | N1 | N2 | 106.6° | 110.1° |
| C7 | C4 | C1 | 137.5° | 133.9° |
| C7 | C4 | C5 | 104.1° | 106.3° |
| N1 | N2 | C18 | 120.0° | 125.5° |
| N1 | N2 | C5 | 112.3° | 109.1° |
| C1 | C4 | C5 | 118.4° | 119.8° |
| C4 | C1 | C2 | 120.2° | 119.9° |
| C4 | C1 | H1 | 119.9° | 120.1° |
| C4 | C5 | N2 | 106.1° | 106.7° |
| C4 | C5 | C3 | 121.9° | 119.5° |
| C18 | N2 | C5 | 127.7° | 125.4° |
| N2 | C18 | H19 | 109.5° | 109.5° |
| N2 | C18 | H18 | 109.5° | 109.5° |
| N2 | C18 | H20 | 109.5° | 109.5° |
| N2 | C5 | C3 | 132.0° | 133.8° |
| C1 | C2 | C6 | 120.6° | 120.6° |
| C2 | C1 | H1 | 119.9° | 120.1° |
| C1 | C2 | H2 | 119.7° | 119.7° |
| C5 | C3 | C6 | 118.9° | 119.7° |
| C5 | C3 | H3 | 120.5° | 120.1° |
| C2 | C6 | C3 | 120.0° | 120.5° |
| C2 | C6 | N5 | 119.5° | 119.7° |
| C6 | C2 | H2 | 119.7° | 119.8° |
| C3 | C6 | N5 | 120.6° | 119.7° |
| C6 | C3 | H3 | 120.6° | 120.2° |
| C6 | N5 | C17 | 125.6° | 120.0° |
| C6 | N5 | H23 | 105.3° | 120.0° |
| N5 | C17 | C13 | 110.4° | 109.5° |
| N5 | C17 | C12 | 110.2° | 109.5° |
| N5 | C17 | H17 | 109.1° | 109.6° |
| C17 | N5 | H23 | 105.3° | 120.0° |
| C17 | C13 | C15 | 110.8° | 109.3° |
| C13 | C17 | C12 | 110.4° | 109.2° |
| C17 | C13 | H10 | 109.1° | 109.5° |
| C17 | C13 | H11 | 109.2° | 109.5° |
| C13 | C17 | H17 | 108.3° | 109.5° |
| C13 | C15 | N4 | 110.3° | 109.5° |
| C15 | C13 | H10 | 109.1° | 109.5° |
| C15 | C13 | H11 | 109.1° | 109.5° |
| C13 | C15 | H15 | 109.3° | 109.4° |
| C13 | C15 | H14 | 109.3° | 109.4° |
| C17 | C12 | C14 | 110.7° | 109.3° |
| C12 | C17 | H17 | 108.3° | 109.5° |
| C17 | C12 | H8 | 109.1° | 109.5° |
| C17 | C12 | H9 | 109.2° | 109.5° |
| C15 | N4 | C14 | 111.6° | 111.2° |
| N4 | C15 | H15 | 109.3° | 109.5° |
| N4 | C15 | H14 | 109.2° | 109.5° |
| C15 | N4 | H22 | 108.9° | 111.0° |
| C12 | C14 | N4 | 110.3° | 109.5° |
| C14 | C12 | H8 | 109.2° | 109.5° |
| C14 | C12 | H9 | 109.1° | 109.5° |
| C12 | C14 | H13 | 109.3° | 109.4° |
| C12 | C14 | H12 | 109.3° | 109.5° |
| N4 | C14 | H13 | 109.3° | 109.5° |
| N4 | C14 | H12 | 109.3° | 109.4° |
| C14 | N4 | H22 | 109.0° | 111.0° |
| H5 | C10 | H4 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.6° |
| H15 | C15 | H14 | 109.5° | 109.5° |
| H7 | C11 | H6 | 109.5° | 109.6° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H13 | C14 | H12 | 109.4° | 109.5° |
| H19 | C18 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.4° | 109.4° |
| H18 | C18 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | N3 | C10 | 179.7° | 180.0° |
| O1 | C8 | N3 | C9 | 157.0° | 179.4° |
| O1 | C8 | C10 | C11 | 145.9° | 150.9° |
| O1 | C8 | N3 | H21 | 23.0° | 0.8° |
| O1 | C8 | C10 | H5 | 25.3° | 30.9° |
| O1 | C8 | C10 | H4 | 93.5° | 89.2° |
| C8 | N3 | C9 | H21 | 180.0° | 179.8° |
| N3 | C8 | C10 | C11 | 34.4° | 29.1° |
| C8 | N3 | C9 | C16 | 23.3° | 0.6° |
| C8 | N3 | C9 | O2 | 156.8° | 179.7° |
| N3 | C8 | C10 | H5 | 154.9° | 149.1° |
| N3 | C8 | C10 | H4 | 86.2° | 90.8° |
| C10 | C8 | N3 | C9 | 23.3° | 0.6° |
| C8 | C10 | C11 | H5 | 120.6° | 119.9° |
| C8 | C10 | C11 | H4 | 120.6° | 120.0° |
| C8 | C10 | C11 | C16 | 46.8° | 55.6° |
| C10 | C8 | N3 | H21 | 156.7° | 179.2° |
| C8 | C10 | H5 | H4 | 118.3° | 120.1° |
| C8 | C10 | C11 | H7 | 73.6° | 64.1° |
| C8 | C10 | C11 | H6 | 167.2° | 175.5° |
| N3 | C9 | C16 | O2 | 179.9° | 179.6° |
| N3 | C9 | C16 | C11 | 34.0° | 29.1° |
| N3 | C9 | C16 | C7 | 158.7° | 149.0° |
| N3 | C9 | C16 | H16 | 84.2° | 90.8° |
| C10 | C11 | C16 | C9 | 46.4° | 55.6° |
| C10 | C11 | C16 | H7 | 120.4° | 119.8° |
| C10 | C11 | C16 | H6 | 120.4° | 119.8° |
| C10 | C11 | C16 | C7 | 170.0° | 175.5° |
| C11 | C10 | H5 | H4 | 118.3° | 120.2° |
| C10 | C11 | H7 | H6 | 118.8° | 120.4° |
| C10 | C11 | C16 | H16 | 71.9° | 64.3° |
| C9 | C16 | C11 | C7 | 123.6° | 119.9° |
| C9 | C16 | C11 | H16 | 118.4° | 119.9° |
| C9 | C16 | C7 | H16 | 117.1° | 120.2° |
| C9 | C16 | C7 | N1 | 139.1° | 59.7° |
| C9 | C16 | C7 | C4 | 40.9° | 120.3° |
| C16 | C9 | N3 | H21 | 156.7° | 179.2° |
| C9 | C16 | C11 | H7 | 73.9° | 64.1° |
| C9 | C16 | C11 | H6 | 166.8° | 175.5° |
| O2 | C9 | C16 | C11 | 146.1° | 151.2° |
| O2 | C9 | C16 | C7 | 21.4° | 31.3° |
| O2 | C9 | N3 | H21 | 23.2° | 0.4° |
| O2 | C9 | C16 | H16 | 95.8° | 88.9° |
| C11 | C16 | C7 | H16 | 117.8° | 120.1° |
| C11 | C16 | C7 | N1 | 95.8° | 60.0° |
| C11 | C16 | C7 | C4 | 84.2° | 120.0° |
| C16 | C11 | C10 | H5 | 167.3° | 175.5° |
| C16 | C11 | C10 | H4 | 73.8° | 64.3° |
| C16 | C11 | H7 | H6 | 118.8° | 120.5° |
| C16 | C7 | N1 | C4 | 180.0° | 180.0° |
| C16 | C7 | N1 | N2 | 180.0° | 180.0° |
| C16 | C7 | C4 | C1 | 0.0° | 0.0° |
| C16 | C7 | C4 | C5 | 179.9° | 180.0° |
| C7 | C16 | C11 | H7 | 49.7° | 55.8° |
| C7 | C16 | C11 | H6 | 69.6° | 64.6° |
| N1 | C7 | C4 | C1 | 180.0° | 180.0° |
| N1 | C7 | C4 | C5 | 0.0° | 0.0° |
| C7 | N1 | N2 | C18 | 180.0° | 180.0° |
| C7 | N1 | N2 | C5 | 0.0° | 0.1° |
| N1 | C7 | C16 | H16 | 22.0° | 179.9° |
| C4 | C7 | N1 | N2 | 0.0° | 0.0° |
| C7 | C4 | C1 | C5 | 180.0° | 179.9° |
| C7 | C4 | C5 | N2 | 0.0° | 0.0° |
| C7 | C4 | C1 | C2 | 180.0° | 180.0° |
| C7 | C4 | C5 | C3 | 180.0° | 180.0° |
| C7 | C4 | C1 | H1 | 0.0° | 0.1° |
| C4 | C7 | C16 | H16 | 158.0° | 0.1° |
| N1 | N2 | C5 | C4 | 0.0° | 0.1° |
| N1 | N2 | C18 | C5 | 179.9° | 179.9° |
| N1 | N2 | C5 | C3 | 180.0° | 180.0° |
| N1 | N2 | C18 | H19 | 0.0° | 90.1° |
| N1 | N2 | C18 | H18 | 120.0° | 149.9° |
| N1 | N2 | C18 | H20 | 120.0° | 29.9° |
| C1 | C4 | C5 | N2 | 180.0° | 179.9° |
| C4 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C4 | C5 | C3 | 0.1° | 0.0° |
| C4 | C1 | C2 | C6 | 0.0° | 0.0° |
| C4 | C1 | C2 | H2 | 180.0° | 179.9° |
| C4 | C5 | N2 | C18 | 180.0° | 180.0° |
| C4 | C5 | N2 | C3 | 179.9° | 179.9° |
| C5 | C4 | C1 | C2 | 0.0° | 0.0° |
| C4 | C5 | C3 | C6 | 0.0° | 0.0° |
| C5 | C4 | C1 | H1 | 180.0° | 179.9° |
| C4 | C5 | C3 | H3 | 180.0° | 180.0° |
| C18 | N2 | C5 | C3 | 0.1° | 0.1° |
| N2 | C18 | H19 | H18 | 120.0° | 120.0° |
| N2 | C18 | H19 | H20 | 120.0° | 120.0° |
| N2 | C18 | H18 | H20 | 120.0° | 120.0° |
| N2 | C5 | C3 | C6 | 180.0° | 179.9° |
| C5 | N2 | C18 | H19 | 179.9° | 90.1° |
| C5 | N2 | C18 | H18 | 60.0° | 30.0° |
| C5 | N2 | C18 | H20 | 60.0° | 150.0° |
| N2 | C5 | C3 | H3 | 0.0° | 0.1° |
| C1 | C2 | C6 | H2 | 180.0° | 179.9° |
| C1 | C2 | C6 | C3 | 0.0° | 0.0° |
| C1 | C2 | C6 | N5 | 180.0° | 180.0° |
| C5 | C3 | C6 | C2 | 0.0° | 0.0° |
| C5 | C3 | C6 | H3 | 180.0° | 179.9° |
| C5 | C3 | C6 | N5 | 179.9° | 180.0° |
| C2 | C6 | C3 | N5 | 179.9° | 179.9° |
| C2 | C6 | N5 | C17 | 178.2° | 0.0° |
| C6 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C6 | C3 | H3 | 180.0° | 180.0° |
| C2 | C6 | N5 | H23 | 59.6° | 180.0° |
| C3 | C6 | N5 | C17 | 1.7° | 180.0° |
| C3 | C6 | C2 | H2 | 180.0° | 180.0° |
| C3 | C6 | N5 | H23 | 120.4° | 0.0° |
| C6 | N5 | C17 | H23 | 122.1° | 180.0° |
| C6 | N5 | C17 | C13 | 96.7° | 155.0° |
| C6 | N5 | C17 | C12 | 141.0° | 85.3° |
| C6 | N5 | C17 | H17 | 22.2° | 34.8° |
| N5 | C6 | C2 | H2 | 0.0° | 0.1° |
| N5 | C6 | C3 | H3 | 0.1° | 0.1° |
| N5 | C17 | C13 | C12 | 122.2° | 119.9° |
| N5 | C17 | C13 | H17 | 119.4° | 120.2° |
| N5 | C17 | C13 | C15 | 66.8° | 177.5° |
| N5 | C17 | C12 | H17 | 119.3° | 120.2° |
| N5 | C17 | C12 | C14 | 66.8° | 177.6° |
| N5 | C17 | C13 | H10 | 173.0° | 57.6° |
| N5 | C17 | C13 | H11 | 53.4° | 62.5° |
| N5 | C17 | C12 | H8 | 53.4° | 57.6° |
| N5 | C17 | C12 | H9 | 173.1° | 62.5° |
| C17 | C13 | C15 | H10 | 120.2° | 119.9° |
| C17 | C13 | C15 | H11 | 120.2° | 119.9° |
| C13 | C17 | C12 | H17 | 118.4° | 119.9° |
| C17 | C13 | C15 | N4 | 56.6° | 59.2° |
| C13 | C17 | C12 | C14 | 55.5° | 57.6° |
| C17 | C13 | H10 | H11 | 119.4° | 120.1° |
| C17 | C13 | C15 | H15 | 176.7° | 60.8° |
| C17 | C13 | C15 | H14 | 63.5° | 179.2° |
| C13 | C17 | C12 | H8 | 175.7° | 62.3° |
| C13 | C17 | C12 | H9 | 64.7° | 177.6° |
| C13 | C17 | N5 | H23 | 25.5° | 25.0° |
| C15 | C13 | C17 | C12 | 55.4° | 57.6° |
| C13 | C15 | N4 | H15 | 120.1° | 120.0° |
| C13 | C15 | N4 | H14 | 120.1° | 120.0° |
| C13 | C15 | N4 | C14 | 58.5° | 61.7° |
| C15 | C13 | H10 | H11 | 119.4° | 120.1° |
| C13 | C15 | H15 | H14 | 119.6° | 119.9° |
| C15 | C13 | C17 | H17 | 173.8° | 62.2° |
| C13 | C15 | N4 | H22 | 61.8° | 174.2° |
| C17 | C12 | C14 | H8 | 120.2° | 119.9° |
| C17 | C12 | C14 | H9 | 120.2° | 119.9° |
| C17 | C12 | C14 | N4 | 56.8° | 59.2° |
| C12 | C17 | C13 | H10 | 64.8° | 62.3° |
| C12 | C17 | C13 | H11 | 175.6° | 177.6° |
| C17 | C12 | H8 | H9 | 119.4° | 120.1° |
| C17 | C12 | C14 | H13 | 63.3° | 179.2° |
| C17 | C12 | C14 | H12 | 177.0° | 60.8° |
| C12 | C17 | N5 | H23 | 96.8° | 94.7° |
| C15 | N4 | C14 | C12 | 58.6° | 61.8° |
| C15 | N4 | C14 | H22 | 120.3° | 124.1° |
| N4 | C15 | C13 | H10 | 63.6° | 60.7° |
| N4 | C15 | C13 | H11 | 176.8° | 179.1° |
| N4 | C15 | H15 | H14 | 119.6° | 120.0° |
| C15 | N4 | C14 | H13 | 61.5° | 178.3° |
| C15 | N4 | C14 | H12 | 178.8° | 58.3° |
| C12 | C14 | N4 | H13 | 120.1° | 120.0° |
| C12 | C14 | N4 | H12 | 120.1° | 120.0° |
| C14 | C12 | C17 | H17 | 173.9° | 62.2° |
| C14 | C12 | H8 | H9 | 119.4° | 120.1° |
| C12 | C14 | H13 | H12 | 119.6° | 120.0° |
| C12 | C14 | N4 | H22 | 61.7° | 174.1° |
| C14 | N4 | C15 | H15 | 178.6° | 58.3° |
| C14 | N4 | C15 | H14 | 61.6° | 178.3° |
| N4 | C14 | C12 | H8 | 177.0° | 60.8° |
| N4 | C14 | C12 | H9 | 63.3° | 179.1° |
| N4 | C14 | H13 | H12 | 119.6° | 120.0° |
| H5 | C10 | C11 | H7 | 47.0° | 55.8° |
| H5 | C10 | C11 | H6 | 72.3° | 64.5° |
| H4 | C10 | C11 | H7 | 165.8° | 175.9° |
| H4 | C10 | C11 | H6 | 46.6° | 55.6° |
| H10 | C13 | C15 | H15 | 56.5° | 179.2° |
| H10 | C13 | C15 | H14 | 176.3° | 59.3° |
| H10 | C13 | C17 | H17 | 53.7° | 177.9° |
| H11 | C13 | C15 | H15 | 63.1° | 59.1° |
| H11 | C13 | C15 | H14 | 56.7° | 60.9° |
| H11 | C13 | C17 | H17 | 66.0° | 57.7° |
| H15 | C15 | N4 | H22 | 58.3° | 65.8° |
| H14 | C15 | N4 | H22 | 178.1° | 54.2° |
| H17 | C17 | C12 | H8 | 65.9° | 177.8° |
| H17 | C17 | C12 | H9 | 53.8° | 57.7° |
| H17 | C17 | N5 | H23 | 144.3° | 145.2° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H7 | C11 | C16 | H16 | 167.7° | 175.9° |
| H6 | C11 | C16 | H16 | 48.5° | 55.5° |
| H8 | C12 | C14 | H13 | 56.9° | 59.3° |
| H8 | C12 | C14 | H12 | 62.8° | 179.2° |
| H9 | C12 | C14 | H13 | 176.5° | 60.9° |
| H9 | C12 | C14 | H12 | 56.8° | 59.1° |
| H13 | C14 | N4 | H22 | 178.2° | 54.1° |
| H12 | C14 | N4 | H22 | 58.5° | 65.8° |
| H19 | C18 | H18 | H20 | 120.0° | 120.0° |
