A1BB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C1 | O | sing | 1.36Å | 1.34Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | N4 | sing | 1.47Å | 1.48Å | |
| C15 | N5 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.32Å | Aromatic |
| N4 | C13 | sing | 1.47Å | 1.47Å | |
| N5 | C9 | sing | 1.39Å | 1.40Å | |
| N5 | C12 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | N1 | doub | 1.28Å | 1.28Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.39Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 1.01Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.6° | 120.2° |
| C4 | C3 | C2 | 121.4° | 120.4° |
| C3 | C4 | H2 | 120.2° | 119.9° |
| C4 | C3 | H11 | 119.3° | 119.8° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | H2 | 120.2° | 119.9° |
| C4 | C5 | H3 | 119.9° | 120.0° |
| C3 | C2 | C1 | 119.4° | 120.0° |
| C3 | C2 | H10 | 120.3° | 120.0° |
| C2 | C3 | H11 | 119.3° | 119.8° |
| C5 | C6 | C1 | 119.1° | 119.7° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C6 | C5 | H3 | 119.9° | 120.0° |
| C2 | C1 | C6 | 120.3° | 119.7° |
| C2 | C1 | O | 117.9° | 120.1° |
| C1 | C2 | H10 | 120.3° | 119.9° |
| C1 | C6 | C7 | 119.9° | 120.1° |
| C6 | C1 | O | 121.8° | 120.2° |
| C6 | C7 | C8 | 121.8° | 120.1° |
| C6 | C7 | N2 | 118.6° | 120.0° |
| C1 | O | H9 | 109.5° | 113.9° |
| C15 | C14 | N4 | 112.5° | 109.5° |
| C14 | C15 | N5 | 109.5° | 109.1° |
| C14 | C15 | H7 | 109.4° | 109.6° |
| C14 | C15 | H8 | 109.5° | 109.6° |
| C15 | C14 | H17 | 108.7° | 109.5° |
| C15 | C14 | H18 | 108.7° | 109.5° |
| C14 | N4 | C13 | 111.4° | 111.1° |
| C14 | N4 | H15 | 109.0° | 111.1° |
| N4 | C14 | H17 | 108.7° | 109.4° |
| N4 | C14 | H18 | 108.7° | 109.5° |
| C15 | N5 | C9 | 119.5° | 112.2° |
| C15 | N5 | C12 | 107.2° | 111.0° |
| N5 | C15 | H7 | 109.5° | 109.5° |
| N5 | C15 | H8 | 109.5° | 109.5° |
| C7 | C8 | C9 | 118.8° | 117.8° |
| C8 | C7 | N2 | 119.6° | 119.9° |
| C7 | C8 | H4 | 120.6° | 121.1° |
| C8 | C9 | N5 | 122.1° | 120.0° |
| C8 | C9 | C10 | 116.1° | 117.8° |
| C9 | C8 | H4 | 120.7° | 121.1° |
| C7 | N2 | N1 | 122.7° | 122.2° |
| N4 | C13 | C12 | 106.8° | 109.1° |
| N4 | C13 | H5 | 110.1° | 109.5° |
| N4 | C13 | H6 | 110.1° | 109.6° |
| C13 | N4 | H15 | 109.0° | 111.0° |
| C9 | N5 | C12 | 118.3° | 113.1° |
| N5 | C9 | C10 | 121.7° | 122.2° |
| N5 | C12 | C13 | 106.9° | 109.3° |
| N5 | C12 | C11 | 112.5° | 109.3° |
| N5 | C12 | H14 | 109.5° | 109.5° |
| C9 | C10 | N1 | 121.5° | 120.0° |
| C9 | C10 | N3 | 117.8° | 120.1° |
| N2 | N1 | C10 | 121.4° | 122.2° |
| C13 | C12 | C11 | 110.6° | 109.7° |
| C12 | C13 | H5 | 110.1° | 109.5° |
| C12 | C13 | H6 | 110.1° | 109.5° |
| C13 | C12 | H14 | 108.6° | 109.5° |
| C12 | C11 | N3 | 106.0° | 107.4° |
| C12 | C11 | H12 | 110.3° | 109.9° |
| C12 | C11 | H13 | 110.3° | 109.9° |
| C11 | C12 | H14 | 108.6° | 109.5° |
| N1 | C10 | N3 | 120.7° | 119.9° |
| C10 | N3 | C11 | 116.9° | 117.7° |
| C10 | N3 | H1 | 107.6° | 121.2° |
| C11 | N3 | H1 | 107.6° | 121.1° |
| N3 | C11 | H12 | 110.3° | 109.9° |
| N3 | C11 | H13 | 110.3° | 109.9° |
| H5 | C13 | H6 | 109.5° | 109.6° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.9° |
| H17 | C14 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C3 | C2 | H10 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C4 | C5 | C6 | C7 | 178.4° | 180.0° |
| C5 | C4 | C3 | H11 | 179.7° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C3 | C2 | C1 | O | 179.7° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C5 | C6 | C1 | C2 | 1.0° | 0.0° |
| C5 | C6 | C1 | C7 | 177.8° | 180.0° |
| C5 | C6 | C1 | O | 179.5° | 180.0° |
| C5 | C6 | C7 | C8 | 5.6° | 0.1° |
| C5 | C6 | C7 | N2 | 172.4° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C2 | C1 | C6 | O | 179.5° | 180.0° |
| C2 | C1 | C6 | C7 | 178.8° | 180.0° |
| C2 | C1 | O | H9 | 180.0° | 90.0° |
| C1 | C2 | C3 | H11 | 179.9° | 180.0° |
| C1 | C6 | C7 | C8 | 176.7° | 179.9° |
| C1 | C6 | C7 | N2 | 5.4° | 0.0° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C6 | C1 | O | H9 | 0.5° | 90.0° |
| C6 | C1 | C2 | H10 | 179.3° | 180.0° |
| C7 | C6 | C1 | O | 1.7° | 0.0° |
| C6 | C7 | C8 | N2 | 177.9° | 180.0° |
| C6 | C7 | C8 | C9 | 178.1° | 180.0° |
| C6 | C7 | N2 | N1 | 178.8° | 179.9° |
| C7 | C6 | C5 | H3 | 1.6° | 0.0° |
| C6 | C7 | C8 | H4 | 1.9° | 0.1° |
| O | C1 | C2 | H10 | 0.3° | 0.0° |
| C15 | C14 | N4 | H17 | 120.4° | 120.0° |
| C15 | C14 | N4 | H18 | 120.4° | 120.1° |
| C14 | C15 | N5 | H7 | 120.0° | 119.9° |
| C14 | C15 | N5 | H8 | 120.0° | 119.9° |
| C15 | C14 | N4 | C13 | 50.7° | 59.1° |
| C14 | C15 | N5 | C9 | 160.9° | 172.9° |
| C14 | C15 | N5 | C12 | 61.0° | 59.5° |
| C14 | C15 | H7 | H8 | 120.0° | 120.2° |
| C15 | C14 | N4 | H15 | 69.6° | 65.0° |
| C15 | C14 | H17 | H18 | 118.6° | 120.0° |
| N4 | C14 | C15 | N5 | 51.3° | 58.0° |
| C14 | N4 | C13 | H15 | 120.3° | 124.1° |
| C14 | N4 | C13 | C12 | 58.1° | 59.1° |
| C14 | N4 | C13 | H5 | 177.7° | 60.7° |
| C14 | N4 | C13 | H6 | 61.5° | 179.0° |
| N4 | C14 | C15 | H7 | 171.3° | 178.0° |
| N4 | C14 | C15 | H8 | 68.7° | 61.9° |
| N4 | C14 | H17 | H18 | 118.6° | 119.9° |
| C15 | N5 | C9 | C8 | 47.8° | 31.2° |
| C15 | N5 | C9 | C12 | 133.5° | 126.5° |
| C15 | N5 | C9 | C10 | 134.5° | 149.3° |
| C15 | N5 | C12 | C13 | 70.7° | 59.9° |
| C15 | N5 | C12 | C11 | 167.7° | 180.0° |
| N5 | C15 | H7 | H8 | 120.0° | 120.1° |
| C15 | N5 | C12 | H14 | 46.8° | 60.0° |
| N5 | C15 | C14 | H17 | 171.7° | 178.0° |
| N5 | C15 | C14 | H18 | 69.1° | 62.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | N5 | 178.3° | 179.4° |
| C7 | C8 | C9 | C10 | 0.5° | 0.2° |
| C8 | C7 | N2 | N1 | 0.8° | 0.1° |
| C9 | C8 | C7 | N2 | 0.2° | 0.0° |
| C8 | C9 | N5 | C10 | 177.7° | 179.6° |
| C8 | C9 | N5 | C12 | 178.7° | 157.7° |
| C8 | C9 | C10 | N1 | 0.6° | 0.3° |
| C8 | C9 | C10 | N3 | 178.6° | 179.5° |
| C7 | N2 | N1 | C10 | 0.7° | 0.0° |
| N2 | C7 | C8 | H4 | 179.8° | 179.9° |
| N4 | C13 | C12 | N5 | 68.7° | 58.6° |
| N4 | C13 | C12 | H5 | 119.6° | 119.9° |
| N4 | C13 | C12 | H6 | 119.6° | 120.0° |
| N4 | C13 | C12 | C11 | 168.5° | 178.4° |
| N4 | C13 | H5 | H6 | 121.2° | 120.3° |
| N4 | C13 | C12 | H14 | 49.4° | 61.4° |
| C13 | N4 | C14 | H17 | 171.1° | 179.1° |
| C13 | N4 | C14 | H18 | 69.7° | 61.0° |
| C9 | N5 | C12 | C13 | 150.7° | 172.9° |
| C9 | N5 | C12 | C11 | 29.0° | 52.8° |
| N5 | C9 | C10 | N1 | 178.5° | 179.3° |
| N5 | C9 | C10 | N3 | 0.8° | 0.9° |
| N5 | C9 | C8 | H4 | 1.7° | 0.7° |
| C9 | N5 | C15 | H7 | 40.9° | 52.9° |
| C9 | N5 | C15 | H8 | 79.1° | 67.2° |
| C9 | N5 | C12 | H14 | 91.9° | 67.1° |
| C12 | N5 | C9 | C10 | 1.0° | 22.7° |
| N5 | C12 | C13 | C11 | 122.8° | 119.8° |
| N5 | C12 | C13 | H14 | 118.1° | 120.0° |
| N5 | C12 | C11 | H14 | 121.4° | 120.0° |
| N5 | C12 | C11 | N3 | 53.6° | 61.2° |
| N5 | C12 | C13 | H5 | 171.8° | 61.3° |
| N5 | C12 | C13 | H6 | 50.9° | 178.6° |
| C12 | N5 | C15 | H7 | 179.0° | 179.4° |
| C12 | N5 | C15 | H8 | 59.0° | 60.5° |
| N5 | C12 | C11 | H12 | 173.1° | 58.3° |
| N5 | C12 | C11 | H13 | 65.9° | 179.3° |
| C9 | C10 | N1 | N2 | 0.0° | 0.2° |
| C9 | C10 | N1 | N3 | 179.2° | 179.8° |
| C9 | C10 | N3 | C11 | 30.8° | 11.9° |
| C9 | C10 | N3 | H1 | 151.9° | 168.1° |
| C10 | C9 | C8 | H4 | 179.5° | 179.7° |
| N2 | N1 | C10 | N3 | 179.2° | 179.6° |
| C13 | C12 | C11 | H14 | 119.2° | 120.2° |
| C13 | C12 | C11 | N3 | 173.1° | 178.9° |
| C12 | C13 | H5 | H6 | 121.2° | 120.1° |
| C13 | C12 | C11 | H12 | 67.5° | 61.6° |
| C13 | C12 | C11 | H13 | 53.6° | 59.4° |
| C12 | C13 | N4 | H15 | 62.2° | 65.0° |
| C12 | C11 | N3 | C10 | 56.1° | 41.2° |
| C12 | C11 | N3 | H12 | 119.4° | 119.5° |
| C12 | C11 | N3 | H13 | 119.4° | 119.5° |
| C12 | C11 | N3 | H1 | 177.2° | 138.9° |
| C11 | C12 | C13 | H5 | 49.0° | 58.6° |
| C11 | C12 | C13 | H6 | 71.8° | 61.6° |
| C12 | C11 | H12 | H13 | 121.6° | 121.0° |
| N1 | C10 | N3 | C11 | 148.4° | 168.3° |
| N1 | C10 | N3 | H1 | 27.3° | 11.7° |
| C10 | N3 | C11 | H1 | 121.1° | 180.0° |
| C10 | N3 | C11 | H12 | 175.6° | 78.3° |
| C10 | N3 | C11 | H13 | 63.3° | 160.6° |
| N3 | C11 | H12 | H13 | 121.6° | 121.0° |
| N3 | C11 | C12 | H14 | 67.8° | 58.8° |
| H1 | N3 | C11 | H12 | 63.3° | 101.7° |
| H1 | N3 | C11 | H13 | 57.8° | 19.4° |
| H2 | C4 | C5 | H3 | 0.0° | 0.2° |
| H2 | C4 | C3 | H11 | 0.3° | 0.2° |
| H5 | C13 | C12 | H14 | 70.2° | 178.7° |
| H5 | C13 | N4 | H15 | 57.4° | 175.2° |
| H6 | C13 | C12 | H14 | 169.0° | 58.6° |
| H6 | C13 | N4 | H15 | 178.2° | 55.0° |
| H7 | C15 | C14 | H17 | 68.2° | 62.1° |
| H7 | C15 | C14 | H18 | 50.9° | 57.9° |
| H8 | C15 | C14 | H17 | 51.7° | 58.1° |
| H8 | C15 | C14 | H18 | 170.8° | 178.1° |
| H10 | C2 | C3 | H11 | 0.1° | 0.1° |
| H12 | C11 | C12 | H14 | 51.7° | 178.3° |
| H13 | C11 | C12 | H14 | 172.8° | 60.7° |
| H15 | N4 | C14 | H17 | 50.8° | 55.0° |
| H15 | N4 | C14 | H18 | 170.0° | 174.9° |
