5BP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | N9 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | doub | 1.31Å | 1.30Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C3 | sing | 1.48Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | C17 | sing | 1.46Å | 1.46Å | |
| C17 | C19 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | N8 | sing | 1.40Å | 1.34Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| N13 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.39Å | |
| C14 | N13 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N9 | 104.0° | 109.4° |
| N1 | C2 | C3 | 112.3° | 108.8° |
| N1 | C2 | H2 | 123.9° | 125.6° |
| N1 | N9 | C4 | 113.2° | 107.7° |
| N1 | N9 | N8 | 120.5° | 132.7° |
| C3 | C4 | N9 | 106.3° | 106.9° |
| C3 | C4 | C5 | 135.8° | 133.4° |
| C4 | C3 | C10 | 125.5° | 126.5° |
| C4 | C3 | C2 | 104.3° | 107.1° |
| N9 | C4 | C5 | 117.9° | 119.6° |
| C4 | N9 | N8 | 126.3° | 119.6° |
| C4 | C5 | C6 | 120.4° | 119.1° |
| C4 | C5 | H5 | 119.8° | 120.4° |
| C6 | C5 | H5 | 119.8° | 120.5° |
| C5 | C6 | C7 | 114.5° | 120.0° |
| C5 | C6 | H6 | 122.7° | 120.0° |
| C7 | C6 | H6 | 122.7° | 120.0° |
| C6 | C7 | N8 | 127.6° | 121.0° |
| C6 | C7 | H7 | 116.2° | 119.5° |
| N8 | C7 | H7 | 116.2° | 119.4° |
| C7 | N8 | N9 | 113.2° | 120.6° |
| C15 | C10 | N11 | 122.9° | 118.9° |
| C15 | C10 | C3 | 119.3° | 120.5° |
| C10 | C15 | C14 | 115.0° | 118.5° |
| C10 | C15 | H15 | 122.5° | 120.7° |
| N11 | C10 | C3 | 117.8° | 120.5° |
| C10 | N11 | C12 | 117.0° | 120.6° |
| C10 | C3 | C2 | 130.2° | 126.5° |
| C14 | C15 | H15 | 122.5° | 120.8° |
| C15 | C14 | N13 | 124.3° | 119.3° |
| C15 | C14 | H14 | 117.8° | 120.4° |
| N16 | C17 | C19 | 121.0° | 117.5° |
| N16 | C17 | C18 | 120.7° | 117.5° |
| N16 | C17 | H17 | 89.0° | 115.6° |
| C17 | N16 | C12 | 115.4° | 120.0° |
| C17 | N16 | HN16 | 107.6° | 120.0° |
| C19 | C17 | C18 | 60.0° | 60.0° |
| C19 | C17 | H17 | 134.9° | 117.5° |
| C17 | C19 | C18 | 60.1° | 60.0° |
| C17 | C19 | H19 | 130.9° | 117.5° |
| C17 | C19 | H19A | 136.0° | 117.5° |
| C18 | C17 | H17 | 135.1° | 117.5° |
| C17 | C18 | C19 | 59.9° | 60.0° |
| C17 | C18 | H18 | 130.9° | 117.6° |
| C17 | C18 | H18A | 136.0° | 117.5° |
| C3 | C2 | H2 | 123.9° | 125.6° |
| N11 | C12 | N13 | 124.9° | 121.7° |
| N11 | C12 | N16 | 118.7° | 119.2° |
| N13 | C12 | N16 | 116.4° | 119.2° |
| C12 | N13 | C14 | 115.8° | 121.1° |
| C12 | N16 | HN16 | 107.5° | 120.0° |
| N13 | C14 | H14 | 117.8° | 120.3° |
| C19 | C18 | H18 | 130.9° | 117.5° |
| C19 | C18 | H18A | 136.0° | 117.5° |
| C18 | C19 | H19 | 130.8° | 117.5° |
| C18 | C19 | H19A | 136.0° | 117.5° |
| H18 | C18 | H18A | 74.7° | 115.5° |
| H19 | C19 | H19A | 74.8° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | N1 | N9 | C4 | 0.1° | 0.1° |
| N1 | C2 | C3 | C10 | 178.9° | 179.9° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | N1 | N9 | N8 | 179.6° | 180.0° |
| N1 | N9 | C4 | C3 | 0.0° | 0.1° |
| N1 | N9 | C4 | N8 | 179.5° | 180.0° |
| N1 | N9 | C4 | C5 | 179.9° | 180.0° |
| N1 | N9 | N8 | C7 | 179.9° | 179.9° |
| N9 | N1 | C2 | C3 | 0.1° | 0.0° |
| N9 | N1 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | N9 | C5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C3 | C10 | C15 | 153.9° | 179.8° |
| C4 | C3 | C10 | N11 | 26.7° | 0.1° |
| C4 | C3 | C10 | C2 | 178.8° | 179.9° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | N9 | N8 | 179.5° | 180.0° |
| N9 | C4 | C5 | C6 | 0.1° | 0.1° |
| N9 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | N9 | N8 | C7 | 0.6° | 0.0° |
| N9 | C4 | C3 | C10 | 179.0° | 180.0° |
| N9 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | C10 | 1.2° | 0.1° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C5 | C4 | N9 | N8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C6 | C7 | N8 | H7 | 180.0° | 179.9° |
| C6 | C7 | N8 | N9 | 0.2° | 0.0° |
| H6 | C6 | C7 | N8 | 179.7° | 179.9° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H7 | C7 | N8 | N9 | 179.9° | 180.0° |
| C15 | C10 | N11 | C3 | 179.3° | 179.7° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | C3 | C2 | 27.3° | 0.3° |
| C15 | C10 | N11 | C12 | 0.4° | 0.3° |
| C10 | C15 | C14 | N13 | 0.3° | 0.5° |
| C10 | C15 | C14 | H14 | 179.7° | 180.0° |
| N11 | C10 | C15 | C14 | 0.5° | 0.0° |
| N11 | C10 | C15 | H15 | 179.5° | 179.9° |
| N11 | C10 | C3 | C2 | 152.0° | 180.0° |
| C10 | N11 | C12 | N13 | 0.2° | 0.0° |
| C10 | N11 | C12 | N16 | 179.9° | 180.0° |
| C3 | C10 | C15 | C14 | 179.7° | 179.7° |
| C3 | C10 | C15 | H15 | 0.2° | 0.3° |
| C10 | C3 | C2 | H2 | 1.1° | 0.0° |
| C3 | C10 | N11 | C12 | 179.7° | 179.9° |
| C15 | C14 | N13 | C12 | 0.2° | 0.9° |
| C15 | C14 | N13 | H14 | 180.0° | 179.5° |
| H15 | C15 | C14 | N13 | 179.6° | 179.5° |
| H15 | C15 | C14 | H14 | 0.4° | 0.0° |
| N16 | C17 | C19 | C18 | 109.9° | 107.5° |
| N16 | C17 | C19 | H17 | 124.6° | 145.0° |
| N16 | C17 | C18 | H17 | 124.5° | 145.0° |
| C17 | N16 | C12 | N11 | 55.9° | 180.0° |
| C17 | N16 | C12 | N13 | 124.1° | 0.0° |
| C17 | N16 | C12 | HN16 | 120.0° | 180.0° |
| N16 | C17 | C18 | H18 | 129.6° | 145.0° |
| N16 | C17 | C18 | H18A | 16.3° | 0.1° |
| N16 | C17 | C19 | H19 | 10.1° | 0.0° |
| N16 | C17 | C19 | H19A | 123.4° | 145.0° |
| C19 | C17 | C18 | H17 | 125.1° | 107.5° |
| C19 | C17 | N16 | C12 | 171.5° | 155.0° |
| C19 | C17 | N16 | HN16 | 51.5° | 25.0° |
| C17 | C19 | C18 | H19 | 120.0° | 107.5° |
| C17 | C19 | C18 | H19A | 126.7° | 107.5° |
| C19 | C17 | C18 | H18 | 120.0° | 107.5° |
| C19 | C17 | C18 | H18A | 126.7° | 107.6° |
| C17 | C19 | H19 | H19A | 138.6° | 145.7° |
| C18 | C17 | N16 | C12 | 117.2° | 136.4° |
| C18 | C17 | N16 | HN16 | 122.8° | 43.6° |
| C17 | C18 | H18 | H18A | 138.6° | 145.7° |
| H17 | C17 | N16 | C12 | 27.2° | 9.3° |
| H17 | C17 | N16 | HN16 | 92.8° | 170.7° |
| H17 | C17 | C18 | H18 | 5.1° | 0.0° |
| H17 | C17 | C18 | H18A | 108.2° | 145.0° |
| H17 | C17 | C19 | H19 | 114.6° | 145.0° |
| H17 | C17 | C19 | H19A | 1.2° | 0.0° |
| N11 | C12 | N13 | N16 | 179.9° | 179.9° |
| N11 | C12 | N13 | C14 | 0.1° | 0.6° |
| N11 | C12 | N16 | HN16 | 175.9° | 0.0° |
| C12 | N13 | C14 | H14 | 179.8° | 179.7° |
| N13 | C12 | N16 | HN16 | 4.1° | 179.9° |
| N16 | C12 | N13 | C14 | 180.0° | 179.4° |
| C19 | C18 | H18 | H18A | 138.6° | 145.7° |
| C18 | C19 | H19 | H19A | 138.6° | 145.7° |
| H18 | C18 | C19 | H19 | 119.9° | 145.0° |
| H18 | C18 | C19 | H19A | 6.7° | 0.0° |
| H18A | C18 | C19 | H19 | 6.7° | 0.0° |
| H18A | C18 | C19 | H19A | 106.6° | 145.0° |
