A1BVM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.34Å | Aromatic |
| N5 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.48Å | 1.48Å | |
| C | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.39Å | 1.38Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.39Å | 1.38Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | N5 | 123.6° | 120.9° |
| C15 | C14 | C | 119.4° | 119.0° |
| C14 | C15 | H11 | 118.2° | 119.6° |
| C15 | C14 | H12 | 120.3° | 120.4° |
| C15 | N5 | C16 | 116.9° | 122.0° |
| N5 | C15 | H11 | 118.2° | 119.6° |
| C14 | C | C1 | 121.1° | 120.9° |
| C14 | C | C17 | 117.2° | 118.2° |
| C | C14 | H12 | 120.3° | 120.5° |
| N4 | C13 | C1 | 123.2° | 119.9° |
| C13 | N4 | N3 | 120.1° | 122.4° |
| N4 | C13 | H13 | 118.4° | 120.1° |
| C13 | C1 | C | 121.7° | 121.1° |
| C13 | C1 | C2 | 116.5° | 117.8° |
| C1 | C13 | H13 | 118.4° | 120.0° |
| N4 | N3 | C3 | 119.7° | 122.4° |
| N5 | C16 | C17 | 123.6° | 120.9° |
| N5 | C16 | H10 | 118.2° | 119.5° |
| C1 | C | C17 | 121.7° | 120.9° |
| C | C1 | C2 | 121.8° | 121.1° |
| C | C17 | C16 | 119.2° | 119.0° |
| C | C17 | H9 | 120.4° | 120.5° |
| C1 | C2 | C3 | 117.9° | 117.7° |
| C1 | C2 | H1 | 121.0° | 121.1° |
| N3 | C3 | C2 | 122.5° | 119.8° |
| N3 | C3 | N | 114.6° | 120.1° |
| C16 | C17 | H9 | 120.4° | 120.5° |
| C17 | C16 | H10 | 118.2° | 119.5° |
| C2 | C3 | N | 122.7° | 120.1° |
| C3 | C2 | H1 | 121.0° | 121.1° |
| C3 | N | C12 | 118.0° | 111.0° |
| C3 | N | C4 | 120.3° | 110.9° |
| C12 | N | C4 | 112.0° | 110.9° |
| N | C12 | C11 | 111.2° | 109.3° |
| N | C12 | H14 | 109.0° | 109.5° |
| N | C12 | H15 | 109.0° | 109.5° |
| N | C4 | C5 | 110.6° | 109.3° |
| N | C4 | H2 | 109.2° | 109.5° |
| N | C4 | H3 | 109.2° | 109.5° |
| C12 | C11 | N1 | 109.8° | 109.4° |
| C11 | C12 | H14 | 109.1° | 109.5° |
| C11 | C12 | H15 | 109.1° | 109.5° |
| C12 | C11 | H16 | 109.4° | 109.5° |
| C12 | C11 | H17 | 109.4° | 109.5° |
| C4 | C5 | N1 | 110.7° | 109.4° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C5 | C4 | H3 | 109.2° | 109.5° |
| C4 | C5 | H4 | 109.2° | 109.5° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| C11 | N1 | C5 | 112.5° | 110.9° |
| C11 | N1 | C6 | 121.5° | 111.0° |
| N1 | C11 | H16 | 109.4° | 109.5° |
| N1 | C11 | H17 | 109.4° | 109.5° |
| C5 | N1 | C6 | 120.7° | 111.0° |
| N1 | C5 | H4 | 109.1° | 109.5° |
| N1 | C5 | H5 | 109.1° | 109.5° |
| N1 | C6 | C7 | 121.2° | 120.8° |
| N1 | C6 | C10 | 121.2° | 120.9° |
| C7 | C6 | C10 | 117.5° | 118.3° |
| C6 | C7 | C8 | 119.2° | 119.1° |
| C6 | C7 | H6 | 120.4° | 120.5° |
| C6 | C10 | C9 | 119.2° | 119.1° |
| C6 | C10 | H8 | 120.4° | 120.5° |
| C7 | C8 | N2 | 123.7° | 120.8° |
| C8 | C7 | H6 | 120.4° | 120.5° |
| C7 | C8 | H7 | 118.2° | 119.6° |
| C10 | C9 | N2 | 123.7° | 120.8° |
| C9 | C10 | H8 | 120.4° | 120.4° |
| C10 | C9 | H18 | 118.1° | 119.6° |
| C8 | N2 | C9 | 116.7° | 121.9° |
| N2 | C8 | H7 | 118.1° | 119.5° |
| N2 | C9 | H18 | 118.1° | 119.5° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | N5 | H11 | 180.0° | 179.8° |
| C15 | C14 | C | H12 | 180.0° | 179.8° |
| C14 | C15 | N5 | C16 | 0.1° | 0.3° |
| C15 | C14 | C | C1 | 179.0° | 180.0° |
| C15 | C14 | C | C17 | 0.6° | 0.1° |
| N5 | C15 | C14 | C | 0.2° | 0.2° |
| C15 | N5 | C16 | C17 | 0.1° | 0.0° |
| C15 | N5 | C16 | H10 | 179.9° | 180.0° |
| N5 | C15 | C14 | H12 | 179.8° | 180.0° |
| C14 | C | C1 | C13 | 24.5° | 0.1° |
| C14 | C | C1 | C17 | 179.6° | 179.9° |
| C14 | C | C1 | C2 | 153.1° | 180.0° |
| C14 | C | C17 | C16 | 0.8° | 0.4° |
| C14 | C | C17 | H9 | 179.2° | 180.0° |
| C | C14 | C15 | H11 | 179.8° | 180.0° |
| N4 | C13 | C1 | H13 | 180.0° | 179.2° |
| N4 | C13 | C1 | C | 177.8° | 179.4° |
| N4 | C13 | C1 | C2 | 0.2° | 0.5° |
| C13 | N4 | N3 | C3 | 0.5° | 0.6° |
| C1 | C13 | N4 | N3 | 0.3° | 0.9° |
| C13 | C1 | C | C2 | 177.5° | 180.0° |
| C13 | C1 | C | C17 | 155.9° | 180.0° |
| C13 | C1 | C2 | C3 | 0.7° | 0.0° |
| C13 | C1 | C2 | H1 | 179.3° | 179.7° |
| N4 | N3 | C3 | C2 | 1.5° | 0.0° |
| N4 | N3 | C3 | N | 174.0° | 180.0° |
| N3 | N4 | C13 | H13 | 179.7° | 180.0° |
| N5 | C16 | C17 | C | 0.6° | 0.3° |
| N5 | C16 | C17 | H10 | 180.0° | 180.0° |
| N5 | C16 | C17 | H9 | 179.4° | 180.0° |
| C16 | N5 | C15 | H11 | 179.9° | 180.0° |
| C1 | C | C17 | C16 | 178.8° | 179.7° |
| C | C1 | C2 | C3 | 176.9° | 180.0° |
| C | C1 | C2 | H1 | 3.1° | 0.3° |
| C1 | C | C17 | H9 | 1.2° | 0.0° |
| C1 | C | C14 | H12 | 1.0° | 0.2° |
| C | C1 | C13 | H13 | 2.2° | 0.3° |
| C17 | C | C1 | C2 | 26.6° | 0.1° |
| C | C17 | C16 | H9 | 180.0° | 179.7° |
| C | C17 | C16 | H10 | 179.4° | 179.7° |
| C17 | C | C14 | H12 | 179.4° | 179.7° |
| C1 | C2 | C3 | N3 | 1.6° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N | 173.6° | 179.7° |
| C2 | C1 | C13 | H13 | 179.8° | 179.7° |
| N3 | C3 | C2 | N | 175.2° | 180.0° |
| N3 | C3 | N | C12 | 19.0° | 0.0° |
| N3 | C3 | N | C4 | 162.4° | 123.8° |
| N3 | C3 | C2 | H1 | 178.4° | 180.0° |
| C2 | C3 | N | C12 | 156.5° | 180.0° |
| C2 | C3 | N | C4 | 13.1° | 56.2° |
| C3 | N | C12 | C4 | 146.3° | 123.8° |
| C3 | N | C12 | C11 | 161.6° | 176.8° |
| C3 | N | C4 | C5 | 152.6° | 176.8° |
| N | C3 | C2 | H1 | 6.4° | 0.0° |
| C3 | N | C4 | H2 | 32.4° | 63.3° |
| C3 | N | C4 | H3 | 87.2° | 56.8° |
| C3 | N | C12 | H14 | 41.3° | 56.9° |
| C3 | N | C12 | H15 | 78.1° | 63.2° |
| N | C12 | C11 | H14 | 120.3° | 119.9° |
| N | C12 | C11 | H15 | 120.3° | 120.0° |
| C12 | N | C4 | C5 | 62.0° | 59.4° |
| N | C12 | C11 | N1 | 45.3° | 58.4° |
| C12 | N | C4 | H2 | 177.8° | 60.6° |
| C12 | N | C4 | H3 | 58.2° | 179.3° |
| N | C12 | H14 | H15 | 119.2° | 120.2° |
| N | C12 | C11 | H16 | 74.8° | 178.4° |
| N | C12 | C11 | H17 | 165.3° | 61.6° |
| C4 | N | C12 | C11 | 15.3° | 59.4° |
| N | C4 | C5 | H2 | 120.2° | 119.9° |
| N | C4 | C5 | H3 | 120.2° | 120.0° |
| N | C4 | C5 | N1 | 44.8° | 58.4° |
| N | C4 | H2 | H3 | 119.5° | 120.1° |
| N | C4 | C5 | H4 | 75.4° | 61.6° |
| N | C4 | C5 | H5 | 164.9° | 178.4° |
| C4 | N | C12 | H14 | 105.0° | 179.3° |
| C4 | N | C12 | H15 | 135.6° | 60.6° |
| C12 | C11 | N1 | H16 | 120.0° | 120.0° |
| C12 | C11 | N1 | H17 | 120.1° | 120.0° |
| C12 | C11 | N1 | C5 | 62.8° | 59.3° |
| C12 | C11 | N1 | C6 | 142.9° | 64.5° |
| C11 | C12 | H14 | H15 | 119.2° | 120.0° |
| C12 | C11 | H16 | H17 | 119.8° | 120.0° |
| C4 | C5 | N1 | C11 | 16.4° | 59.3° |
| C4 | C5 | N1 | H4 | 120.2° | 119.9° |
| C4 | C5 | N1 | H5 | 120.2° | 120.0° |
| C4 | C5 | N1 | C6 | 171.0° | 64.5° |
| C5 | C4 | H2 | H3 | 119.5° | 120.1° |
| C4 | C5 | H4 | H5 | 119.5° | 120.0° |
| C11 | N1 | C5 | C6 | 154.6° | 123.8° |
| C11 | N1 | C6 | C7 | 17.0° | 28.3° |
| C11 | N1 | C6 | C10 | 165.1° | 152.0° |
| C11 | N1 | C5 | H4 | 136.6° | 60.6° |
| C11 | N1 | C5 | H5 | 103.8° | 179.3° |
| N1 | C11 | C12 | H14 | 165.5° | 178.4° |
| N1 | C11 | C12 | H15 | 75.0° | 61.5° |
| N1 | C11 | H16 | H17 | 119.8° | 120.0° |
| C5 | N1 | C6 | C7 | 169.3° | 152.1° |
| C5 | N1 | C6 | C10 | 12.8° | 28.3° |
| N1 | C5 | C4 | H2 | 164.9° | 61.5° |
| N1 | C5 | C4 | H3 | 75.4° | 178.4° |
| N1 | C5 | H4 | H5 | 119.4° | 120.1° |
| C5 | N1 | C11 | H16 | 57.3° | 179.3° |
| C5 | N1 | C11 | H17 | 177.1° | 60.7° |
| N1 | C6 | C7 | C10 | 178.0° | 179.7° |
| N1 | C6 | C7 | C8 | 177.5° | 179.7° |
| N1 | C6 | C10 | C9 | 177.4° | 179.7° |
| C6 | N1 | C5 | H4 | 68.8° | 175.5° |
| C6 | N1 | C5 | H5 | 50.8° | 55.5° |
| N1 | C6 | C7 | H6 | 2.5° | 0.4° |
| N1 | C6 | C10 | H8 | 2.6° | 0.3° |
| C6 | N1 | C11 | H16 | 97.1° | 55.5° |
| C6 | N1 | C11 | H17 | 22.8° | 175.5° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C10 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | N2 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C6 | C10 | H8 | 179.4° | 180.0° |
| C10 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C10 | C9 | H8 | 180.0° | 180.0° |
| C6 | C10 | C9 | N2 | 0.2° | 0.0° |
| C10 | C6 | C7 | H6 | 179.5° | 180.0° |
| C6 | C10 | C9 | H18 | 179.8° | 180.0° |
| C7 | C8 | N2 | H7 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 0.3° | 0.0° |
| C10 | C9 | N2 | C8 | 0.2° | 0.0° |
| C10 | C9 | N2 | H18 | 180.0° | 180.0° |
| N2 | C8 | C7 | H6 | 179.9° | 180.0° |
| C8 | N2 | C9 | H18 | 179.8° | 180.0° |
| C9 | N2 | C8 | H7 | 179.8° | 180.0° |
| N2 | C9 | C10 | H8 | 179.7° | 180.0° |
| H2 | C4 | C5 | H4 | 44.8° | 178.5° |
| H2 | C4 | C5 | H5 | 74.9° | 58.5° |
| H3 | C4 | C5 | H4 | 164.4° | 58.4° |
| H3 | C4 | C5 | H5 | 44.7° | 61.6° |
| H6 | C7 | C8 | H7 | 0.1° | 0.1° |
| H8 | C10 | C9 | H18 | 0.2° | 0.0° |
| H9 | C17 | C16 | H10 | 0.6° | 0.0° |
| H11 | C15 | C14 | H12 | 0.2° | 0.3° |
| H14 | C12 | C11 | H16 | 45.5° | 61.7° |
| H14 | C12 | C11 | H17 | 74.4° | 58.3° |
| H15 | C12 | C11 | H16 | 164.9° | 58.4° |
| H15 | C12 | C11 | H17 | 45.1° | 178.4° |
