91B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.53Å | |
| C7 | N4 | sing | 1.40Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | N4 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | N4 | sing | 1.47Å | 1.48Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C6 | N1 | sing | 1.47Å | 1.48Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | C9 | 122.2° | 120.1° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | H10 | 118.9° | 119.9° |
| C11 | C12 | C7 | 119.5° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.1° |
| C10 | C9 | C8 | 116.4° | 120.1° |
| C10 | C9 | C13 | 117.0° | 119.9° |
| C9 | C10 | H10 | 118.9° | 120.0° |
| C12 | C7 | C8 | 118.7° | 119.8° |
| C12 | C7 | N4 | 119.1° | 120.1° |
| C7 | C12 | H12 | 120.3° | 120.0° |
| C9 | C8 | C7 | 123.0° | 119.9° |
| C8 | C9 | C13 | 126.5° | 120.0° |
| C9 | C8 | H8 | 118.5° | 120.0° |
| C8 | C7 | N4 | 122.1° | 120.1° |
| C7 | C8 | H8 | 118.4° | 120.0° |
| C9 | C13 | N14 | 110.7° | 109.5° |
| C9 | C13 | H131 | 109.2° | 109.5° |
| C9 | C13 | H132 | 109.2° | 109.5° |
| C7 | N4 | C3 | 112.5° | 111.0° |
| C7 | N4 | C5 | 114.5° | 111.0° |
| C2 | C3 | N4 | 107.0° | 109.3° |
| C3 | C2 | N1 | 112.9° | 109.4° |
| C2 | C3 | H31C | 110.1° | 109.5° |
| C2 | C3 | H32C | 110.1° | 109.5° |
| C3 | C2 | H21C | 108.6° | 109.5° |
| C3 | C2 | H22C | 108.6° | 109.4° |
| C3 | N4 | C5 | 120.2° | 110.9° |
| N4 | C3 | H31C | 110.1° | 109.5° |
| N4 | C3 | H32C | 110.1° | 109.5° |
| C6 | C5 | N4 | 105.7° | 109.4° |
| C5 | C6 | N1 | 107.5° | 109.4° |
| C6 | C5 | H51C | 110.4° | 109.5° |
| C6 | C5 | H52C | 110.4° | 109.5° |
| C5 | C6 | H61C | 110.0° | 109.5° |
| C5 | C6 | H62C | 109.9° | 109.4° |
| N4 | C5 | H51C | 110.4° | 109.5° |
| N4 | C5 | H52C | 110.4° | 109.5° |
| C2 | N1 | C6 | 111.7° | 110.9° |
| C2 | N1 | C15 | 111.0° | 111.0° |
| N1 | C2 | H21C | 108.6° | 109.5° |
| N1 | C2 | H22C | 108.6° | 109.5° |
| C6 | N1 | C15 | 113.6° | 111.0° |
| N1 | C6 | H61C | 109.9° | 109.5° |
| N1 | C6 | H62C | 110.0° | 109.5° |
| N1 | C15 | H151 | 109.5° | 109.5° |
| N1 | C15 | H152 | 109.5° | 109.5° |
| N1 | C15 | H153 | 109.5° | 109.5° |
| N14 | C13 | H131 | 109.2° | 109.5° |
| N14 | C13 | H132 | 109.2° | 109.5° |
| C13 | N14 | H141 | 109.5° | 111.0° |
| C13 | N14 | H142 | 109.5° | 111.0° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H141 | N14 | H142 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.4° | 0.0° |
| C11 | C10 | C9 | C8 | 2.9° | 0.0° |
| C11 | C10 | C9 | C13 | 179.6° | 180.0° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 1.7° | 0.0° |
| C11 | C12 | C7 | N4 | 179.5° | 180.0° |
| C12 | C11 | C10 | H10 | 179.0° | 180.0° |
| C10 | C9 | C8 | C13 | 177.3° | 180.0° |
| C10 | C9 | C8 | C7 | 2.6° | 0.0° |
| C10 | C9 | C13 | N14 | 140.0° | 90.0° |
| C9 | C10 | C11 | H11 | 179.0° | 179.7° |
| C10 | C9 | C8 | H8 | 177.4° | 180.0° |
| C10 | C9 | C13 | H131 | 99.9° | 150.0° |
| C10 | C9 | C13 | H132 | 19.8° | 30.0° |
| C12 | C7 | C8 | C9 | 0.4° | 0.0° |
| C12 | C7 | C8 | N4 | 177.8° | 180.0° |
| C12 | C7 | N4 | C3 | 173.8° | 0.0° |
| C12 | C7 | N4 | C5 | 31.8° | 123.8° |
| C7 | C12 | C11 | H11 | 178.6° | 179.8° |
| C12 | C7 | C8 | H8 | 179.6° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | N4 | 177.4° | 180.0° |
| C8 | C9 | C13 | N14 | 37.3° | 90.0° |
| C8 | C9 | C10 | H10 | 177.1° | 180.0° |
| C8 | C9 | C13 | H131 | 82.9° | 30.0° |
| C8 | C9 | C13 | H132 | 157.5° | 150.0° |
| C7 | C8 | C9 | C13 | 179.9° | 180.0° |
| C8 | C7 | N4 | C3 | 8.5° | 180.0° |
| C8 | C7 | N4 | C5 | 150.4° | 56.2° |
| C8 | C7 | C12 | H12 | 178.3° | 180.0° |
| C9 | C13 | N14 | H131 | 120.2° | 120.0° |
| C9 | C13 | N14 | H132 | 120.2° | 120.0° |
| C13 | C9 | C10 | H10 | 0.4° | 0.0° |
| C13 | C9 | C8 | H8 | 0.1° | 0.0° |
| C9 | C13 | H131 | H132 | 119.4° | 120.0° |
| C9 | C13 | N14 | H141 | 180.0° | 56.1° |
| C9 | C13 | N14 | H142 | 60.0° | 180.0° |
| C7 | N4 | C3 | C2 | 172.0° | 176.8° |
| C7 | N4 | C3 | C5 | 139.5° | 123.9° |
| C7 | N4 | C5 | C6 | 163.5° | 176.8° |
| N4 | C7 | C12 | H12 | 0.5° | 0.0° |
| N4 | C7 | C8 | H8 | 2.6° | 0.0° |
| C7 | N4 | C3 | H31C | 68.4° | 63.3° |
| C7 | N4 | C3 | H32C | 52.5° | 56.9° |
| C7 | N4 | C5 | H51C | 44.2° | 56.8° |
| C7 | N4 | C5 | H52C | 77.1° | 63.2° |
| C2 | C3 | N4 | H31C | 119.6° | 119.9° |
| C2 | C3 | N4 | H32C | 119.6° | 120.0° |
| C2 | C3 | N4 | C5 | 48.4° | 59.3° |
| C3 | C2 | N1 | H21C | 120.5° | 120.0° |
| C3 | C2 | N1 | H22C | 120.5° | 119.9° |
| C3 | C2 | N1 | C6 | 57.5° | 59.3° |
| C3 | C2 | N1 | C15 | 174.6° | 176.8° |
| C2 | C3 | H31C | H32C | 121.1° | 120.1° |
| C3 | C2 | H21C | H22C | 118.4° | 120.0° |
| C3 | N4 | C5 | C6 | 57.7° | 59.3° |
| N4 | C3 | C2 | N1 | 44.8° | 58.4° |
| N4 | C3 | H31C | H32C | 121.2° | 120.1° |
| N4 | C3 | C2 | H21C | 75.7° | 61.6° |
| N4 | C3 | C2 | H22C | 165.3° | 178.4° |
| C3 | N4 | C5 | H51C | 177.1° | 179.3° |
| C3 | N4 | C5 | H52C | 61.7° | 60.6° |
| C6 | C5 | N4 | H51C | 119.4° | 120.0° |
| C6 | C5 | N4 | H52C | 119.4° | 119.9° |
| C5 | C6 | N1 | C2 | 65.4° | 59.3° |
| C5 | C6 | N1 | H61C | 119.7° | 120.0° |
| C5 | C6 | N1 | H62C | 119.7° | 119.9° |
| C5 | C6 | N1 | C15 | 168.1° | 176.8° |
| C6 | C5 | H51C | H52C | 121.8° | 120.0° |
| C5 | C6 | H61C | H62C | 120.9° | 120.0° |
| N4 | C5 | C6 | N1 | 61.2° | 58.4° |
| C5 | N4 | C3 | H31C | 71.2° | 60.6° |
| C5 | N4 | C3 | H32C | 168.0° | 179.3° |
| N4 | C5 | H51C | H52C | 121.8° | 120.1° |
| N4 | C5 | C6 | H61C | 179.2° | 178.3° |
| N4 | C5 | C6 | H62C | 58.5° | 61.6° |
| C2 | N1 | C6 | C15 | 126.5° | 123.8° |
| N1 | C2 | C3 | H31C | 74.8° | 61.6° |
| N1 | C2 | C3 | H32C | 164.4° | 178.4° |
| N1 | C2 | H21C | H22C | 118.4° | 120.1° |
| C2 | N1 | C6 | H61C | 174.8° | 179.3° |
| C2 | N1 | C6 | H62C | 54.2° | 60.6° |
| C2 | N1 | C15 | H151 | 180.0° | 60.0° |
| C2 | N1 | C15 | H152 | 60.0° | 180.0° |
| C2 | N1 | C15 | H153 | 60.0° | 60.0° |
| C6 | N1 | C2 | H21C | 63.0° | 60.6° |
| C6 | N1 | C2 | H22C | 178.0° | 179.3° |
| N1 | C6 | C5 | H51C | 179.5° | 178.4° |
| N1 | C6 | C5 | H52C | 58.3° | 61.6° |
| N1 | C6 | H61C | H62C | 120.9° | 120.1° |
| C6 | N1 | C15 | H151 | 53.2° | 176.2° |
| C6 | N1 | C15 | H152 | 66.8° | 56.2° |
| C6 | N1 | C15 | H153 | 173.2° | 63.8° |
| C15 | N1 | C2 | H21C | 64.9° | 63.2° |
| C15 | N1 | C2 | H22C | 54.1° | 56.9° |
| C15 | N1 | C6 | H61C | 48.4° | 56.9° |
| C15 | N1 | C6 | H62C | 72.2° | 63.3° |
| N1 | C15 | H151 | H152 | 120.0° | 120.0° |
| N1 | C15 | H151 | H153 | 120.0° | 120.0° |
| N1 | C15 | H152 | H153 | 120.0° | 120.1° |
| N14 | C13 | H131 | H132 | 119.4° | 120.0° |
| C13 | N14 | H141 | H142 | 120.0° | 123.9° |
| H11 | C11 | C10 | H10 | 1.0° | 0.3° |
| H11 | C11 | C12 | H12 | 1.4° | 0.3° |
| H131 | C13 | N14 | H141 | 59.8° | 64.0° |
| H131 | C13 | N14 | H142 | 179.8° | 59.9° |
| H132 | C13 | N14 | H141 | 59.8° | 176.1° |
| H132 | C13 | N14 | H142 | 60.2° | 60.0° |
| H31C | C3 | C2 | H21C | 164.7° | 178.5° |
| H31C | C3 | C2 | H22C | 45.7° | 58.4° |
| H32C | C3 | C2 | H21C | 43.9° | 58.4° |
| H32C | C3 | C2 | H22C | 75.1° | 61.6° |
| H51C | C5 | C6 | H61C | 59.8° | 61.6° |
| H51C | C5 | C6 | H62C | 60.8° | 58.4° |
| H52C | C5 | C6 | H61C | 61.4° | 58.4° |
| H52C | C5 | C6 | H62C | 178.0° | 178.5° |
| H151 | C15 | H152 | H153 | 120.0° | 119.9° |
