8BH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | C17 | sing | 1.38Å | 1.41Å | |
| C17 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| N20 | C19 | trip | 1.14Å | 1.15Å | |
| C19 | C15 | sing | 1.43Å | 1.52Å | |
| N18 | N16 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.37Å | Aromatic |
| N16 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.51Å | |
| C11 | C10 | doub | 1.37Å | 1.36Å | |
| C11 | C12 | sing | 1.43Å | 1.51Å | |
| C10 | C07 | sing | 1.46Å | 1.52Å | |
| C03 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N13 | trip | 1.14Å | 1.14Å | |
| C07 | C01 | sing | 1.48Å | 1.49Å | Aromatic |
| C07 | C08 | doub | 1.37Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.40Å | 1.43Å | Aromatic |
| C08 | N09 | sing | 1.36Å | 1.24Å | Aromatic |
| C06 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | N09 | sing | 1.38Å | 1.27Å | Aromatic |
| C02 | C04 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N09 | H7 | sing | 0.97Å | 1.00Å | |
| N21 | H9 | sing | 0.97Å | 1.00Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | C17 | N18 | 124.5° | 126.2° |
| N21 | C17 | C15 | 126.7° | 126.2° |
| C17 | N21 | H9 | 109.5° | 120.1° |
| C17 | N21 | H10 | 109.4° | 119.9° |
| N18 | C17 | C15 | 108.8° | 107.6° |
| C17 | N18 | N16 | 107.5° | 109.7° |
| C17 | N18 | H8 | 126.3° | 125.2° |
| C17 | C15 | C19 | 124.9° | 126.9° |
| C17 | C15 | C14 | 107.2° | 106.2° |
| N20 | C19 | C15 | 179.9° | 179.9° |
| C19 | C15 | C14 | 127.9° | 126.9° |
| N18 | N16 | C14 | 108.8° | 109.3° |
| N16 | N18 | H8 | 126.2° | 125.1° |
| C15 | C14 | N16 | 107.7° | 107.2° |
| C15 | C14 | C11 | 130.3° | 126.4° |
| N16 | C14 | C11 | 122.0° | 126.4° |
| C14 | C11 | C10 | 122.3° | 120.0° |
| C14 | C11 | C12 | 115.6° | 120.0° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C11 | C10 | C07 | 124.1° | 120.0° |
| C11 | C10 | H6 | 118.0° | 120.0° |
| C11 | C12 | N13 | 176.0° | 180.0° |
| C10 | C07 | C01 | 126.9° | 126.7° |
| C10 | C07 | C08 | 128.2° | 126.8° |
| C07 | C10 | H6 | 117.9° | 120.0° |
| C05 | C03 | C01 | 119.8° | 119.7° |
| C03 | C05 | C06 | 120.5° | 120.3° |
| C05 | C03 | H1 | 120.1° | 120.1° |
| C03 | C05 | H3 | 119.8° | 119.8° |
| C03 | C01 | C07 | 138.2° | 134.0° |
| C03 | C01 | C02 | 117.6° | 120.1° |
| C01 | C03 | H1 | 120.1° | 120.2° |
| C01 | C07 | C08 | 104.9° | 106.5° |
| C07 | C01 | C02 | 104.2° | 105.9° |
| C07 | C08 | N09 | 106.0° | 109.7° |
| C07 | C08 | H5 | 127.0° | 125.2° |
| C05 | C06 | C04 | 120.3° | 120.6° |
| C06 | C05 | H3 | 119.8° | 119.8° |
| C05 | C06 | H4 | 119.8° | 119.7° |
| C01 | C02 | N09 | 103.1° | 107.5° |
| C01 | C02 | C04 | 122.5° | 119.3° |
| C08 | N09 | C02 | 121.8° | 110.4° |
| N09 | C08 | H5 | 127.0° | 125.1° |
| C08 | N09 | H7 | 119.1° | 124.8° |
| C06 | C04 | C02 | 119.2° | 120.0° |
| C06 | C04 | H2 | 120.4° | 120.0° |
| C04 | C06 | H4 | 119.8° | 119.7° |
| N09 | C02 | C04 | 134.4° | 133.1° |
| C02 | N09 | H7 | 119.1° | 124.8° |
| C02 | C04 | H2 | 120.4° | 120.0° |
| H9 | N21 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C17 | N18 | C15 | 179.7° | 179.8° |
| N21 | C17 | C15 | C19 | 0.2° | 0.2° |
| N21 | C17 | N18 | N16 | 179.9° | 180.0° |
| N21 | C17 | C15 | C14 | 179.9° | 179.8° |
| C17 | N21 | H9 | H10 | 120.0° | 179.9° |
| N21 | C17 | N18 | H8 | 0.1° | 0.2° |
| N18 | C17 | C15 | C19 | 179.8° | 180.0° |
| C17 | N18 | N16 | H8 | 180.0° | 179.8° |
| N18 | C17 | C15 | C14 | 0.5° | 0.0° |
| C17 | N18 | N16 | C14 | 0.2° | 0.4° |
| N18 | C17 | N21 | H9 | 180.0° | 0.0° |
| N18 | C17 | N21 | H10 | 60.0° | 180.0° |
| C17 | C15 | C19 | N20 | 141.3° | 32.7° |
| C17 | C15 | C19 | C14 | 179.7° | 179.9° |
| C15 | C17 | N18 | N16 | 0.4° | 0.2° |
| C17 | C15 | C14 | N16 | 0.3° | 0.3° |
| C17 | C15 | C14 | C11 | 179.1° | 180.0° |
| C15 | C17 | N21 | H9 | 0.4° | 179.8° |
| C15 | C17 | N21 | H10 | 120.4° | 0.3° |
| C15 | C17 | N18 | H8 | 179.6° | 180.0° |
| N20 | C19 | C15 | C14 | 39.1° | 147.4° |
| C19 | C15 | C14 | N16 | 180.0° | 179.8° |
| C19 | C15 | C14 | C11 | 1.1° | 0.1° |
| N18 | N16 | C14 | C15 | 0.1° | 0.4° |
| N18 | N16 | C14 | C11 | 179.0° | 179.9° |
| C15 | C14 | N16 | C11 | 179.0° | 179.7° |
| C15 | C14 | C11 | C10 | 2.3° | 180.0° |
| C15 | C14 | C11 | C12 | 177.9° | 0.0° |
| N16 | C14 | C11 | C10 | 176.4° | 0.3° |
| N16 | C14 | C11 | C12 | 3.4° | 179.7° |
| C14 | N16 | N18 | H8 | 179.8° | 179.8° |
| C14 | C11 | C10 | C12 | 179.8° | 179.9° |
| C14 | C11 | C10 | C07 | 179.6° | 173.0° |
| C14 | C11 | C12 | N13 | 80.7° | 51.9° |
| C14 | C11 | C10 | H6 | 0.4° | 6.9° |
| C11 | C10 | C07 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 99.1° | 128.2° |
| C11 | C10 | C07 | C01 | 172.3° | 162.9° |
| C11 | C10 | C07 | C08 | 8.9° | 17.0° |
| C12 | C11 | C10 | C07 | 0.2° | 7.0° |
| C12 | C11 | C10 | H6 | 179.8° | 173.0° |
| C10 | C07 | C01 | C03 | 1.2° | 0.2° |
| C10 | C07 | C01 | C08 | 179.0° | 179.9° |
| C10 | C07 | C01 | C02 | 179.4° | 180.0° |
| C10 | C07 | C08 | N09 | 179.4° | 179.8° |
| C10 | C07 | C08 | H5 | 0.5° | 0.1° |
| C05 | C03 | C01 | H1 | 180.0° | 180.0° |
| C05 | C03 | C01 | C07 | 179.7° | 179.7° |
| C03 | C05 | C06 | H3 | 180.0° | 179.9° |
| C05 | C03 | C01 | C02 | 0.3° | 0.0° |
| C03 | C05 | C06 | C04 | 0.1° | 0.0° |
| C03 | C05 | C06 | H4 | 179.9° | 180.0° |
| C03 | C01 | C07 | C02 | 179.4° | 179.8° |
| C03 | C01 | C07 | C08 | 179.8° | 179.7° |
| C01 | C03 | C05 | C06 | 0.3° | 0.0° |
| C03 | C01 | C02 | N09 | 179.8° | 180.0° |
| C03 | C01 | C02 | C04 | 0.2° | 0.0° |
| C01 | C03 | C05 | H3 | 179.7° | 180.0° |
| C01 | C07 | C08 | N09 | 0.5° | 0.3° |
| C07 | C01 | C02 | N09 | 0.2° | 0.2° |
| C07 | C01 | C02 | C04 | 179.7° | 179.8° |
| C07 | C01 | C03 | H1 | 0.3° | 0.3° |
| C01 | C07 | C08 | H5 | 179.5° | 180.0° |
| C01 | C07 | C10 | H6 | 7.7° | 17.1° |
| C08 | C07 | C01 | C02 | 0.4° | 0.1° |
| C07 | C08 | N09 | H5 | 180.0° | 179.7° |
| C07 | C08 | N09 | C02 | 0.4° | 0.5° |
| C08 | C07 | C10 | H6 | 171.1° | 163.0° |
| C07 | C08 | N09 | H7 | 179.6° | 179.9° |
| C05 | C06 | C04 | H4 | 180.0° | 180.0° |
| C05 | C06 | C04 | C02 | 0.1° | 0.1° |
| C06 | C05 | C03 | H1 | 179.7° | 180.0° |
| C05 | C06 | C04 | H2 | 180.0° | 180.0° |
| C01 | C02 | N09 | C08 | 0.1° | 0.4° |
| C01 | C02 | C04 | C06 | 0.0° | 0.1° |
| C01 | C02 | N09 | C04 | 180.0° | 180.0° |
| C02 | C01 | C03 | H1 | 179.7° | 180.0° |
| C01 | C02 | C04 | H2 | 180.0° | 180.0° |
| C01 | C02 | N09 | H7 | 179.9° | 180.0° |
| C08 | N09 | C02 | H7 | 180.0° | 179.6° |
| C08 | N09 | C02 | C04 | 180.0° | 179.6° |
| C06 | C04 | C02 | N09 | 180.0° | 180.0° |
| C06 | C04 | C02 | H2 | 180.0° | 179.9° |
| C04 | C06 | C05 | H3 | 179.9° | 179.9° |
| N09 | C02 | C04 | H2 | 0.1° | 0.1° |
| C02 | N09 | C08 | H5 | 179.6° | 179.8° |
| C02 | C04 | C06 | H4 | 180.0° | 180.0° |
| C04 | C02 | N09 | H7 | 0.0° | 0.0° |
| H1 | C03 | C05 | H3 | 0.3° | 0.1° |
| H2 | C04 | C06 | H4 | 0.0° | 0.1° |
| H3 | C05 | C06 | H4 | 0.1° | 0.1° |
| H5 | C08 | N09 | H7 | 0.4° | 0.2° |
