4BH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C1 | sing | 1.74Å | 1.78Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.41Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | O4 | sing | 1.36Å | 1.40Å | |
| C4 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.48Å | 1.49Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.31Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | N3 | sing | 1.41Å | 1.38Å | |
| N3 | C11 | sing | 1.47Å | 1.46Å | |
| N3 | C15 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | N4 | sing | 1.47Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | N4 | sing | 1.47Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N4 | HA | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C1 | C2 | 120.2° | 119.9° |
| CL | C1 | C5 | 118.8° | 119.9° |
| C2 | C1 | C5 | 121.0° | 120.2° |
| C1 | C2 | O2 | 117.8° | 119.9° |
| C1 | C2 | C3 | 123.1° | 120.2° |
| C1 | C5 | C6 | 117.2° | 120.0° |
| C1 | C5 | H5 | 121.4° | 120.0° |
| O2 | C2 | C3 | 119.1° | 119.9° |
| C2 | O2 | H2 | 109.5° | 106.9° |
| C2 | C3 | C4 | 116.6° | 120.0° |
| C2 | C3 | H3 | 121.7° | 120.0° |
| C4 | C3 | H3 | 121.7° | 120.0° |
| C3 | C4 | O4 | 118.1° | 120.1° |
| C3 | C4 | C6 | 120.8° | 119.9° |
| O4 | C4 | C6 | 121.1° | 120.1° |
| C4 | O4 | H4 | 109.5° | 106.8° |
| C4 | C6 | C5 | 121.2° | 119.7° |
| C4 | C6 | C7 | 119.9° | 120.1° |
| C6 | C5 | H5 | 121.4° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.1° |
| C6 | C7 | N1 | 130.4° | 126.5° |
| C6 | C7 | C9 | 122.8° | 126.4° |
| N1 | C7 | C9 | 106.6° | 107.1° |
| C7 | N1 | N2 | 108.3° | 107.9° |
| C7 | N1 | H1 | 125.9° | 126.1° |
| C7 | C9 | C8 | 108.3° | 107.5° |
| C7 | C9 | N3 | 133.2° | 126.2° |
| N2 | N1 | H1 | 125.9° | 126.0° |
| N1 | N2 | C8 | 113.9° | 108.8° |
| N2 | C8 | C9 | 102.8° | 108.7° |
| N2 | C8 | H8 | 128.6° | 125.6° |
| C9 | C8 | H8 | 128.6° | 125.7° |
| C8 | C9 | N3 | 118.2° | 126.2° |
| C9 | N3 | C11 | 120.7° | 106.7° |
| C9 | N3 | C15 | 118.7° | 106.8° |
| C11 | N3 | C15 | 119.8° | 106.9° |
| N3 | C11 | C12 | 114.6° | 109.7° |
| N3 | C11 | H111 | 106.6° | 109.4° |
| N3 | C11 | H112 | 107.8° | 109.5° |
| N3 | C15 | C14 | 114.5° | 109.7° |
| N3 | C15 | H151 | 106.7° | 109.4° |
| N3 | C15 | H152 | 107.8° | 109.4° |
| C12 | C11 | H111 | 106.6° | 109.4° |
| C12 | C11 | H112 | 107.8° | 109.4° |
| C11 | C12 | N4 | 111.7° | 109.6° |
| C11 | C12 | H121 | 108.2° | 109.5° |
| C11 | C12 | H122 | 108.7° | 109.4° |
| H111 | C11 | H112 | 113.6° | 109.4° |
| N4 | C12 | H121 | 108.3° | 109.5° |
| N4 | C12 | H122 | 108.7° | 109.4° |
| C12 | N4 | C14 | 110.1° | 106.9° |
| C12 | N4 | HA | 109.2° | 106.7° |
| H121 | C12 | H122 | 111.2° | 109.5° |
| C14 | C15 | H151 | 106.7° | 109.4° |
| C14 | C15 | H152 | 107.8° | 109.5° |
| C15 | C14 | N4 | 112.2° | 109.6° |
| C15 | C14 | H141 | 108.0° | 109.4° |
| C15 | C14 | H142 | 108.6° | 109.4° |
| H151 | C15 | H152 | 113.5° | 109.4° |
| N4 | C14 | H141 | 108.0° | 109.5° |
| N4 | C14 | H142 | 108.6° | 109.5° |
| C14 | N4 | HA | 109.3° | 106.7° |
| H141 | C14 | H142 | 111.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C1 | C2 | C5 | 179.4° | 179.4° |
| CL | C1 | C2 | O2 | 2.5° | 0.3° |
| CL | C1 | C2 | C3 | 179.6° | 180.0° |
| CL | C1 | C5 | C6 | 177.7° | 180.0° |
| CL | C1 | C5 | H5 | 2.3° | 0.2° |
| C1 | C2 | O2 | C3 | 178.0° | 179.7° |
| C1 | C2 | O2 | H2 | 81.3° | 90.3° |
| C1 | C2 | C3 | C4 | 1.9° | 0.3° |
| C1 | C2 | C3 | H3 | 178.1° | 179.7° |
| C2 | C1 | C5 | C6 | 2.9° | 0.5° |
| C2 | C1 | C5 | H5 | 177.1° | 179.7° |
| C5 | C1 | C2 | O2 | 176.9° | 179.7° |
| C5 | C1 | C2 | C3 | 0.9° | 0.6° |
| C1 | C5 | C6 | C4 | 2.1° | 0.2° |
| C1 | C5 | C6 | H5 | 180.0° | 179.8° |
| C1 | C5 | C6 | C7 | 178.2° | 179.7° |
| O2 | C2 | C3 | C4 | 179.8° | 180.0° |
| O2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C2 | O2 | H2 | 100.8° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O4 | 178.6° | 180.0° |
| C2 | C3 | C4 | C6 | 2.7° | 0.0° |
| C3 | C4 | O4 | C6 | 178.6° | 180.0° |
| C3 | C4 | O4 | H4 | 153.8° | 85.1° |
| C3 | C4 | C6 | C5 | 0.8° | 0.1° |
| C3 | C4 | C6 | C7 | 175.3° | 180.0° |
| H3 | C3 | C4 | O4 | 1.3° | 0.0° |
| H3 | C3 | C4 | C6 | 177.3° | 179.9° |
| O4 | C4 | C6 | C5 | 179.4° | 180.0° |
| O4 | C4 | C6 | C7 | 3.3° | 0.0° |
| C6 | C4 | O4 | H4 | 27.5° | 95.0° |
| C4 | C6 | C5 | C7 | 176.2° | 179.9° |
| C4 | C6 | C5 | H5 | 177.9° | 180.0° |
| C4 | C6 | C7 | N1 | 51.0° | 91.0° |
| C4 | C6 | C7 | C9 | 124.0° | 89.4° |
| C5 | C6 | C7 | N1 | 132.8° | 88.9° |
| C5 | C6 | C7 | C9 | 52.2° | 90.7° |
| H5 | C5 | C6 | C7 | 1.8° | 0.1° |
| C6 | C7 | N1 | C9 | 175.6° | 179.7° |
| C6 | C7 | N1 | N2 | 176.8° | 180.0° |
| C6 | C7 | N1 | H1 | 3.2° | 0.0° |
| C6 | C7 | C9 | C8 | 176.9° | 179.9° |
| C6 | C7 | C9 | N3 | 3.1° | 0.2° |
| C7 | N1 | N2 | H1 | 180.0° | 180.0° |
| C7 | N1 | N2 | C8 | 1.2° | 0.0° |
| N1 | C7 | C9 | C8 | 0.8° | 0.4° |
| N1 | C7 | C9 | N3 | 172.9° | 180.0° |
| C9 | C7 | N1 | N2 | 1.2° | 0.2° |
| C9 | C7 | N1 | H1 | 178.8° | 179.7° |
| C7 | C9 | C8 | N2 | 0.2° | 0.4° |
| C7 | C9 | C8 | N3 | 174.8° | 179.7° |
| C7 | C9 | C8 | H8 | 179.8° | 179.8° |
| C7 | C9 | N3 | C11 | 57.1° | 123.6° |
| C7 | C9 | N3 | C15 | 133.5° | 9.6° |
| N1 | N2 | C8 | C9 | 0.6° | 0.2° |
| N1 | N2 | C8 | H8 | 179.4° | 180.0° |
| H1 | N1 | N2 | C8 | 178.8° | 180.0° |
| N2 | C8 | C9 | H8 | 180.0° | 179.8° |
| N2 | C8 | C9 | N3 | 174.7° | 180.0° |
| C8 | C9 | N3 | C11 | 116.2° | 56.1° |
| C8 | C9 | N3 | C15 | 53.3° | 170.0° |
| H8 | C8 | C9 | N3 | 5.4° | 0.2° |
| C9 | N3 | C11 | C15 | 169.3° | 113.9° |
| C9 | N3 | C11 | C12 | 158.1° | 175.1° |
| C9 | N3 | C11 | H111 | 40.4° | 55.0° |
| C9 | N3 | C11 | H112 | 81.9° | 64.8° |
| C9 | N3 | C15 | C14 | 158.3° | 175.1° |
| C9 | N3 | C15 | H151 | 84.0° | 64.9° |
| C9 | N3 | C15 | H152 | 38.2° | 55.0° |
| N3 | C11 | C12 | H111 | 117.7° | 120.1° |
| N3 | C11 | C12 | H112 | 120.0° | 120.1° |
| N3 | C11 | H111 | H112 | 118.6° | 119.9° |
| N3 | C11 | C12 | N4 | 44.9° | 62.9° |
| N3 | C11 | C12 | H121 | 74.2° | 177.0° |
| N3 | C11 | C12 | H122 | 164.9° | 57.1° |
| C11 | N3 | C15 | C14 | 32.2° | 61.2° |
| C11 | N3 | C15 | H151 | 85.6° | 178.7° |
| C11 | N3 | C15 | H152 | 152.2° | 58.9° |
| C15 | N3 | C11 | C12 | 32.5° | 61.2° |
| C15 | N3 | C11 | H111 | 150.2° | 58.9° |
| C15 | N3 | C11 | H112 | 87.5° | 178.8° |
| N3 | C15 | C14 | H151 | 117.8° | 120.1° |
| N3 | C15 | C14 | H152 | 120.0° | 120.1° |
| N3 | C15 | H151 | H152 | 118.6° | 119.9° |
| N3 | C15 | C14 | N4 | 44.5° | 62.9° |
| N3 | C15 | C14 | H141 | 163.3° | 177.0° |
| N3 | C15 | C14 | H142 | 75.5° | 57.1° |
| C12 | C11 | H111 | H112 | 118.5° | 119.9° |
| C11 | C12 | N4 | H121 | 119.1° | 120.1° |
| C11 | C12 | N4 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 119.4° | 119.9° |
| C11 | C12 | N4 | C14 | 58.1° | 61.2° |
| C11 | C12 | N4 | HA | 61.9° | 175.1° |
| H111 | C11 | C12 | N4 | 162.6° | 57.1° |
| H111 | C11 | C12 | H121 | 43.6° | 62.9° |
| H111 | C11 | C12 | H122 | 77.4° | 177.1° |
| H112 | C11 | C12 | N4 | 75.1° | 177.0° |
| H112 | C11 | C12 | H121 | 165.8° | 56.9° |
| H112 | C11 | C12 | H122 | 44.9° | 63.0° |
| N4 | C12 | H121 | H122 | 119.4° | 119.9° |
| C12 | N4 | C14 | C15 | 58.1° | 61.2° |
| C12 | N4 | C14 | HA | 120.0° | 113.9° |
| C12 | N4 | C14 | H141 | 176.9° | 178.7° |
| C12 | N4 | C14 | H142 | 61.9° | 58.8° |
| H121 | C12 | N4 | C14 | 60.9° | 178.7° |
| H121 | C12 | N4 | HA | 179.1° | 64.9° |
| H122 | C12 | N4 | C14 | 178.1° | 58.8° |
| H122 | C12 | N4 | HA | 58.1° | 55.1° |
| C14 | C15 | H151 | H152 | 118.6° | 119.9° |
| C15 | C14 | N4 | H141 | 118.8° | 120.1° |
| C15 | C14 | N4 | H142 | 120.0° | 120.0° |
| C15 | C14 | H141 | H142 | 119.3° | 119.9° |
| C15 | C14 | N4 | HA | 61.9° | 175.1° |
| H151 | C15 | C14 | N4 | 73.3° | 177.0° |
| H151 | C15 | C14 | H141 | 45.5° | 56.9° |
| H151 | C15 | C14 | H142 | 166.7° | 63.0° |
| H152 | C15 | C14 | N4 | 164.5° | 57.1° |
| H152 | C15 | C14 | H141 | 76.7° | 62.9° |
| H152 | C15 | C14 | H142 | 44.5° | 177.2° |
| N4 | C14 | H141 | H142 | 119.2° | 120.0° |
| H141 | C14 | N4 | HA | 57.0° | 64.9° |
| H142 | C14 | N4 | HA | 178.1° | 55.1° |
