B14
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C8A | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | F10 | sing | 1.35Å | 1.29Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C4A | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | F9 | sing | 1.35Å | 1.29Å | |
| C4A | C5 | sing | 1.48Å | 1.43Å | |
| C4A | C8A | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.35Å | |
| C5 | N18 | sing | 1.38Å | 1.30Å | |
| N6 | C7 | sing | 1.46Å | 1.49Å | |
| C7 | N8 | sing | 1.46Å | 1.49Å | |
| C7 | C11 | sing | 1.53Å | 1.57Å | |
| C7 | C15 | sing | 1.53Å | 1.56Å | |
| N8 | C8A | sing | 1.39Å | 1.34Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | N13 | sing | 1.47Å | 1.49Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | C14 | sing | 1.47Å | 1.50Å | |
| N13 | C16 | sing | 1.35Å | 1.40Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | O17 | doub | 1.22Å | 1.25Å | |
| C16 | C19 | sing | 1.48Å | 1.44Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.40Å | 1.44Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | N21 | doub | 1.31Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | C22 | sing | 1.33Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.43Å | 1.36Å | |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | N26 | trip | 1.14Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 120.8° | 119.8° |
| C2 | C1 | F10 | 120.9° | 120.1° |
| C1 | C2 | C3 | 120.7° | 120.7° |
| C1 | C2 | H2 | 119.7° | 119.6° |
| C8A | C1 | F10 | 118.3° | 120.1° |
| C1 | C8A | C4A | 118.3° | 119.4° |
| C1 | C8A | N8 | 122.5° | 121.0° |
| C3 | C2 | H2 | 119.6° | 119.7° |
| C2 | C3 | C4 | 120.9° | 120.3° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C4A | 119.2° | 119.4° |
| C3 | C4 | F9 | 119.1° | 120.3° |
| C4A | C4 | F9 | 121.7° | 120.3° |
| C4 | C4A | C5 | 125.1° | 121.5° |
| C4 | C4A | C8A | 120.0° | 120.3° |
| C5 | C4A | C8A | 114.9° | 118.2° |
| C4A | C5 | N6 | 118.6° | 116.7° |
| C4A | C5 | N18 | 122.8° | 121.6° |
| C4A | C8A | N8 | 119.1° | 119.6° |
| N6 | C5 | N18 | 118.6° | 121.7° |
| C5 | N6 | C7 | 124.9° | 119.5° |
| C5 | N18 | H181 | 125.6° | 120.0° |
| C5 | N18 | H182 | 108.8° | 120.0° |
| N6 | C7 | N8 | 101.4° | 111.2° |
| N6 | C7 | C11 | 111.1° | 109.0° |
| N6 | C7 | C15 | 108.3° | 109.1° |
| N8 | C7 | C11 | 110.1° | 109.2° |
| N8 | C7 | C15 | 114.5° | 109.2° |
| C7 | N8 | C8A | 119.7° | 108.6° |
| C7 | N8 | HN8 | 106.2° | 106.7° |
| C11 | C7 | C15 | 111.0° | 109.1° |
| C7 | C11 | C12 | 109.4° | 109.2° |
| C7 | C11 | H111 | 109.5° | 109.5° |
| C7 | C11 | H112 | 109.5° | 109.5° |
| C7 | C15 | C14 | 106.5° | 109.2° |
| C7 | C15 | H151 | 111.1° | 109.5° |
| C7 | C15 | H152 | 110.5° | 109.5° |
| C8A | N8 | HN8 | 106.2° | 106.7° |
| C12 | C11 | H111 | 109.5° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C11 | C12 | N13 | 106.9° | 108.8° |
| C11 | C12 | H121 | 110.9° | 109.6° |
| C11 | C12 | H122 | 110.3° | 109.7° |
| H111 | C11 | H112 | 109.4° | 109.6° |
| N13 | C12 | H121 | 110.9° | 109.6° |
| N13 | C12 | H122 | 110.3° | 109.5° |
| C12 | N13 | C14 | 102.6° | 118.7° |
| C12 | N13 | C16 | 116.6° | 120.7° |
| H121 | C12 | H122 | 107.5° | 109.7° |
| C14 | N13 | C16 | 119.3° | 120.6° |
| N13 | C14 | C15 | 105.7° | 108.8° |
| N13 | C14 | H141 | 111.6° | 109.6° |
| N13 | C14 | H142 | 110.7° | 109.6° |
| N13 | C16 | O17 | 121.3° | 120.0° |
| N13 | C16 | C19 | 119.5° | 120.0° |
| C15 | C14 | H141 | 111.6° | 109.6° |
| C15 | C14 | H142 | 110.8° | 109.6° |
| C14 | C15 | H151 | 111.1° | 109.5° |
| C14 | C15 | H152 | 110.5° | 109.5° |
| H141 | C14 | H142 | 106.6° | 109.7° |
| H151 | C15 | H152 | 107.2° | 109.6° |
| O17 | C16 | C19 | 119.1° | 120.0° |
| C16 | C19 | C20 | 121.2° | 120.4° |
| C16 | C19 | C24 | 119.4° | 120.5° |
| H181 | N18 | H182 | 125.6° | 120.0° |
| C20 | C19 | C24 | 119.3° | 119.1° |
| C19 | C20 | N21 | 118.0° | 120.7° |
| C19 | C20 | H20 | 121.0° | 119.6° |
| C19 | C24 | C23 | 120.8° | 118.4° |
| C19 | C24 | H24 | 119.6° | 120.8° |
| N21 | C20 | H20 | 121.0° | 119.6° |
| C20 | N21 | C22 | 121.3° | 121.8° |
| N21 | C22 | C23 | 120.6° | 120.8° |
| N21 | C22 | C25 | 119.8° | 119.6° |
| C23 | C22 | C25 | 119.6° | 119.6° |
| C22 | C23 | C24 | 119.9° | 119.2° |
| C22 | C23 | H23 | 120.0° | 120.4° |
| C22 | C25 | N26 | 178.9° | 180.0° |
| C24 | C23 | H23 | 120.0° | 120.4° |
| C23 | C24 | H24 | 119.6° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | F10 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.2° |
| C1 | C2 | C3 | H3 | 178.9° | 179.8° |
| C2 | C1 | C8A | C4A | 2.0° | 0.1° |
| C2 | C1 | C8A | N8 | 175.7° | 179.6° |
| C8A | C1 | C2 | C3 | 0.5° | 0.0° |
| C8A | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C8A | C4A | C4 | 4.0° | 0.2° |
| C1 | C8A | C4A | C5 | 179.0° | 179.2° |
| C1 | C8A | C4A | N8 | 177.8° | 179.6° |
| C1 | C8A | N8 | C7 | 140.4° | 141.3° |
| C1 | C8A | N8 | HN8 | 20.4° | 26.6° |
| F10 | C1 | C2 | C3 | 179.5° | 180.0° |
| F10 | C1 | C2 | H2 | 0.5° | 0.0° |
| F10 | C1 | C8A | C4A | 177.9° | 180.0° |
| F10 | C1 | C8A | N8 | 4.3° | 0.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 0.9° | 0.3° |
| C2 | C3 | C4 | F9 | 179.3° | 180.0° |
| H2 | C2 | C3 | C4 | 178.9° | 179.9° |
| H2 | C2 | C3 | H3 | 1.1° | 0.2° |
| C3 | C4 | C4A | F9 | 179.8° | 179.7° |
| C3 | C4 | C4A | C5 | 179.8° | 179.3° |
| C3 | C4 | C4A | C8A | 3.5° | 0.3° |
| H3 | C3 | C4 | C4A | 179.1° | 179.7° |
| H3 | C3 | C4 | F9 | 0.7° | 0.1° |
| C4 | C4A | C5 | C8A | 176.8° | 179.0° |
| C4 | C4A | C5 | N6 | 155.7° | 159.3° |
| C4 | C4A | C5 | N18 | 25.8° | 20.9° |
| C4 | C4A | C8A | N8 | 173.8° | 179.8° |
| F9 | C4 | C4A | C5 | 0.0° | 1.0° |
| F9 | C4 | C4A | C8A | 176.7° | 179.9° |
| C4A | C5 | N6 | N18 | 178.6° | 179.7° |
| C4A | C5 | N6 | C7 | 0.2° | 1.3° |
| C5 | C4A | C8A | N8 | 3.2° | 1.2° |
| C4A | C5 | N18 | H181 | 179.2° | 179.7° |
| C4A | C5 | N18 | H182 | 0.8° | 0.6° |
| C8A | C4A | C5 | N6 | 21.2° | 19.6° |
| C8A | C4A | C5 | N18 | 157.4° | 160.1° |
| C4A | C8A | N8 | C7 | 37.3° | 39.2° |
| C4A | C8A | N8 | HN8 | 157.3° | 153.8° |
| C5 | N6 | C7 | N8 | 33.4° | 40.5° |
| C5 | N6 | C7 | C11 | 83.6° | 80.0° |
| C5 | N6 | C7 | C15 | 154.2° | 161.0° |
| N6 | C5 | N18 | H181 | 0.7° | 0.0° |
| N6 | C5 | N18 | H182 | 179.3° | 179.8° |
| N18 | C5 | N6 | C7 | 178.8° | 178.9° |
| C5 | N18 | H181 | H182 | 180.0° | 179.7° |
| N6 | C7 | N8 | C11 | 117.7° | 120.4° |
| N6 | C7 | N8 | C15 | 116.3° | 120.4° |
| N6 | C7 | C11 | C15 | 120.6° | 119.0° |
| N6 | C7 | N8 | C8A | 51.9° | 57.9° |
| N6 | C7 | N8 | HN8 | 171.9° | 172.6° |
| N6 | C7 | C11 | C12 | 70.0° | 57.1° |
| N6 | C7 | C11 | H111 | 50.1° | 177.1° |
| N6 | C7 | C11 | H112 | 170.1° | 62.8° |
| N6 | C7 | C15 | C14 | 69.4° | 57.1° |
| N6 | C7 | C15 | H151 | 169.5° | 62.8° |
| N6 | C7 | C15 | H152 | 50.6° | 177.1° |
| N8 | C7 | C11 | C15 | 127.9° | 119.3° |
| C7 | N8 | C8A | HN8 | 120.0° | 114.7° |
| N8 | C7 | C11 | C12 | 178.5° | 178.8° |
| N8 | C7 | C11 | H111 | 61.5° | 61.2° |
| N8 | C7 | C11 | H112 | 58.5° | 58.9° |
| N8 | C7 | C15 | C14 | 178.3° | 178.8° |
| N8 | C7 | C15 | H151 | 57.1° | 59.0° |
| N8 | C7 | C15 | H152 | 61.7° | 61.2° |
| C11 | C7 | N8 | C8A | 65.8° | 62.5° |
| C11 | C7 | N8 | HN8 | 54.2° | 52.2° |
| C7 | C11 | C12 | H111 | 120.0° | 119.9° |
| C7 | C11 | C12 | H112 | 120.0° | 119.9° |
| C7 | C11 | H111 | H112 | 120.0° | 120.1° |
| C7 | C11 | C12 | N13 | 61.1° | 54.9° |
| C7 | C11 | C12 | H121 | 60.0° | 174.7° |
| C7 | C11 | C12 | H122 | 179.0° | 64.9° |
| C11 | C7 | C15 | C14 | 52.9° | 61.9° |
| C11 | C7 | C15 | H151 | 68.3° | 178.3° |
| C11 | C7 | C15 | H152 | 172.9° | 58.1° |
| C15 | C7 | N8 | C8A | 168.2° | 178.3° |
| C15 | C7 | N8 | HN8 | 71.8° | 67.0° |
| C15 | C7 | C11 | C12 | 50.6° | 61.8° |
| C15 | C7 | C11 | H111 | 170.7° | 58.1° |
| C15 | C7 | C11 | H112 | 69.3° | 178.2° |
| C7 | C15 | C14 | N13 | 67.0° | 55.0° |
| C7 | C15 | C14 | H151 | 121.2° | 119.9° |
| C7 | C15 | C14 | H152 | 120.0° | 120.0° |
| C7 | C15 | C14 | H141 | 54.5° | 174.7° |
| C7 | C15 | C14 | H142 | 173.0° | 64.8° |
| C7 | C15 | H151 | H152 | 120.8° | 120.1° |
| C12 | C11 | H111 | H112 | 120.0° | 120.2° |
| C11 | C12 | N13 | H121 | 121.0° | 119.8° |
| C11 | C12 | N13 | H122 | 120.0° | 119.9° |
| C11 | C12 | H121 | H122 | 120.7° | 120.4° |
| C11 | C12 | N13 | C14 | 74.6° | 53.5° |
| C11 | C12 | N13 | C16 | 153.1° | 126.5° |
| H111 | C11 | C12 | N13 | 178.9° | 65.0° |
| H111 | C11 | C12 | H121 | 60.1° | 54.8° |
| H111 | C11 | C12 | H122 | 58.9° | 175.2° |
| H112 | C11 | C12 | N13 | 58.9° | 174.8° |
| H112 | C11 | C12 | H121 | 179.9° | 65.4° |
| H112 | C11 | C12 | H122 | 61.1° | 55.0° |
| N13 | C12 | H121 | H122 | 120.7° | 120.3° |
| C12 | N13 | C14 | C16 | 130.7° | 180.0° |
| C12 | N13 | C14 | C15 | 78.2° | 53.5° |
| C12 | N13 | C14 | H141 | 43.3° | 173.2° |
| C12 | N13 | C14 | H142 | 161.8° | 66.4° |
| C12 | N13 | C16 | O17 | 0.5° | 6.4° |
| C12 | N13 | C16 | C19 | 179.2° | 173.6° |
| H121 | C12 | N13 | C14 | 46.4° | 173.3° |
| H121 | C12 | N13 | C16 | 85.9° | 6.7° |
| H122 | C12 | N13 | C14 | 165.4° | 66.4° |
| H122 | C12 | N13 | C16 | 33.1° | 113.6° |
| N13 | C14 | C15 | H141 | 121.5° | 119.8° |
| N13 | C14 | C15 | H142 | 120.0° | 119.8° |
| N13 | C14 | H141 | H142 | 121.0° | 120.3° |
| N13 | C14 | C15 | H151 | 54.2° | 174.8° |
| N13 | C14 | C15 | H152 | 173.0° | 65.0° |
| C14 | N13 | C16 | O17 | 124.7° | 173.6° |
| C14 | N13 | C16 | C19 | 56.6° | 6.4° |
| C16 | N13 | C14 | C15 | 151.1° | 126.5° |
| C16 | N13 | C14 | H141 | 87.4° | 6.8° |
| C16 | N13 | C14 | H142 | 31.1° | 113.7° |
| N13 | C16 | O17 | C19 | 178.7° | 180.0° |
| N13 | C16 | C19 | C20 | 143.6° | 139.3° |
| N13 | C16 | C19 | C24 | 34.4° | 40.5° |
| C15 | C14 | H141 | H142 | 121.0° | 120.4° |
| C14 | C15 | H151 | H152 | 120.8° | 120.1° |
| H141 | C14 | C15 | H151 | 175.6° | 65.4° |
| H141 | C14 | C15 | H152 | 65.5° | 54.8° |
| H142 | C14 | C15 | H151 | 65.8° | 55.0° |
| H142 | C14 | C15 | H152 | 53.0° | 175.2° |
| O17 | C16 | C19 | C20 | 37.6° | 40.7° |
| O17 | C16 | C19 | C24 | 144.3° | 139.6° |
| C16 | C19 | C20 | C24 | 178.1° | 179.8° |
| C16 | C19 | C20 | N21 | 177.6° | 179.7° |
| C16 | C19 | C20 | H20 | 2.4° | 0.2° |
| C16 | C19 | C24 | C23 | 177.6° | 180.0° |
| C16 | C19 | C24 | H24 | 2.4° | 0.0° |
| C19 | C20 | N21 | H20 | 180.0° | 179.4° |
| C19 | C20 | N21 | C22 | 0.1° | 0.6° |
| C20 | C19 | C24 | C23 | 0.5° | 0.2° |
| C20 | C19 | C24 | H24 | 179.5° | 179.8° |
| C24 | C19 | C20 | N21 | 0.5° | 0.5° |
| C24 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C24 | C23 | C22 | 0.2° | 0.0° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C19 | C24 | C23 | H23 | 179.8° | 180.0° |
| C20 | N21 | C22 | C23 | 0.3° | 0.3° |
| C20 | N21 | C22 | C25 | 179.9° | 179.7° |
| H20 | C20 | N21 | C22 | 179.9° | 180.0° |
| N21 | C22 | C23 | C25 | 179.9° | 180.0° |
| N21 | C22 | C23 | C24 | 0.2° | 0.0° |
| N21 | C22 | C23 | H23 | 179.8° | 179.9° |
| N21 | C22 | C25 | N26 | 166.0° | 143.8° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | H24 | 179.8° | 179.9° |
| C23 | C22 | C25 | N26 | 14.1° | 36.2° |
| C25 | C22 | C23 | C24 | 179.9° | 180.0° |
| C25 | C22 | C23 | H23 | 0.1° | 0.1° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
