207
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.38Å | |
| O6 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| N2 | H2N1 | sing | 0.97Å | 1.02Å | |
| N2 | H2N2 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 122.2° |
| N1 | C2 | C3 | 122.8° | 121.1° |
| N1 | C2 | N2 | 121.2° | 119.4° |
| N1 | C6 | C5 | 117.6° | 120.3° |
| N1 | C6 | O6 | 123.1° | 119.8° |
| C3 | C2 | N2 | 116.0° | 119.4° |
| C2 | C3 | C4 | 121.4° | 118.9° |
| C2 | C3 | H3 | 119.3° | 120.6° |
| C2 | N2 | H2N1 | 116.0° | 120.0° |
| C2 | N2 | H2N2 | 121.2° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.5° |
| C3 | C4 | C5 | 117.2° | 118.7° |
| C3 | C4 | N9 | 137.7° | 135.2° |
| C5 | C4 | N9 | 105.1° | 106.1° |
| C4 | C5 | C6 | 120.5° | 118.8° |
| C4 | C5 | N7 | 108.7° | 106.9° |
| C4 | N9 | C8 | 108.8° | 107.3° |
| C4 | N9 | H9 | 125.6° | 126.3° |
| C6 | C5 | N7 | 130.8° | 134.3° |
| C5 | C6 | O6 | 119.3° | 119.9° |
| C5 | N7 | C8 | 107.1° | 109.6° |
| C6 | O6 | C9 | 118.3° | 106.8° |
| O6 | C9 | C10 | 109.3° | 109.5° |
| O6 | C9 | H9C1 | 112.3° | 109.5° |
| O6 | C9 | H9C2 | 112.3° | 109.5° |
| C10 | C9 | H9C1 | 112.3° | 109.5° |
| C10 | C9 | H9C2 | 112.3° | 109.5° |
| C9 | C10 | C11 | 108.0° | 109.5° |
| C9 | C10 | C15 | 108.7° | 109.5° |
| C9 | C10 | H10 | 108.6° | 109.5° |
| H9C1 | C9 | H9C2 | 98.1° | 109.4° |
| N7 | C8 | N9 | 110.3° | 110.0° |
| N7 | C8 | H8 | 124.8° | 125.0° |
| N9 | C8 | H8 | 124.8° | 125.0° |
| C8 | N9 | H9 | 125.6° | 126.3° |
| H2N1 | N2 | H2N2 | 122.8° | 120.0° |
| C11 | C10 | C15 | 114.1° | 109.4° |
| C11 | C10 | H10 | 108.6° | 109.5° |
| C10 | C11 | C12 | 109.6° | 109.5° |
| C10 | C11 | H111 | 112.2° | 109.4° |
| C10 | C11 | H112 | 112.2° | 109.4° |
| C15 | C10 | H10 | 108.6° | 109.4° |
| C10 | C15 | C14 | 116.4° | 109.5° |
| C10 | C15 | H151 | 109.7° | 109.5° |
| C10 | C15 | H152 | 109.7° | 109.5° |
| C12 | C11 | H111 | 112.2° | 109.5° |
| C12 | C11 | H112 | 112.1° | 109.5° |
| C11 | C12 | C13 | 109.7° | 109.5° |
| C11 | C12 | H121 | 112.1° | 109.5° |
| C11 | C12 | H122 | 112.1° | 109.5° |
| H111 | C11 | H112 | 98.2° | 109.5° |
| C13 | C12 | H121 | 112.1° | 109.5° |
| C13 | C12 | H122 | 112.1° | 109.5° |
| C12 | C13 | C14 | 110.1° | 109.4° |
| C12 | C13 | H131 | 112.0° | 109.5° |
| C12 | C13 | H132 | 111.9° | 109.4° |
| H121 | C12 | H122 | 98.3° | 109.5° |
| C14 | C13 | H131 | 111.9° | 109.5° |
| C14 | C13 | H132 | 111.9° | 109.6° |
| C13 | C14 | C15 | 114.9° | 109.5° |
| C13 | C14 | H141 | 110.3° | 109.5° |
| C13 | C14 | H142 | 110.3° | 109.4° |
| H131 | C13 | H132 | 98.5° | 109.5° |
| C15 | C14 | H141 | 110.2° | 109.5° |
| C15 | C14 | H142 | 110.2° | 109.5° |
| C14 | C15 | H151 | 109.7° | 109.5° |
| C14 | C15 | H152 | 109.7° | 109.5° |
| H141 | C14 | H142 | 100.0° | 109.5° |
| H151 | C15 | H152 | 100.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | N2 | 179.6° | 179.6° |
| N1 | C2 | C3 | C4 | 0.2° | 0.3° |
| N1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | N1 | C6 | C5 | 1.2° | 0.6° |
| C2 | N1 | C6 | O6 | 179.1° | 179.7° |
| N1 | C2 | N2 | H2N1 | 0.3° | 0.3° |
| N1 | C2 | N2 | H2N2 | 180.0° | 179.4° |
| C6 | N1 | C2 | C3 | 0.4° | 0.6° |
| C6 | N1 | C2 | N2 | 179.3° | 179.7° |
| N1 | C6 | C5 | C4 | 1.7° | 0.2° |
| N1 | C6 | C5 | O6 | 179.7° | 179.7° |
| N1 | C6 | C5 | N7 | 179.7° | 179.7° |
| N1 | C6 | O6 | C9 | 10.2° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N9 | 179.2° | 179.9° |
| C3 | C2 | N2 | H2N1 | 180.0° | 180.0° |
| C3 | C2 | N2 | H2N2 | 0.4° | 0.2° |
| N2 | C2 | C3 | C4 | 179.8° | 179.9° |
| N2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C2 | N2 | H2N1 | H2N2 | 179.6° | 179.8° |
| C3 | C4 | C5 | N9 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C3 | C4 | C5 | N7 | 179.9° | 179.9° |
| C3 | C4 | N9 | C8 | 179.7° | 179.9° |
| C3 | C4 | N9 | H9 | 0.3° | 0.2° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | N9 | 0.7° | 0.1° |
| C4 | C5 | C6 | N7 | 178.6° | 180.0° |
| C4 | C5 | C6 | O6 | 178.6° | 179.9° |
| C4 | C5 | N7 | C8 | 0.4° | 0.0° |
| C5 | C4 | N9 | C8 | 0.7° | 0.1° |
| C5 | C4 | N9 | H9 | 179.3° | 180.0° |
| N9 | C4 | C5 | C6 | 179.6° | 180.0° |
| N9 | C4 | C5 | N7 | 0.7° | 0.1° |
| C4 | N9 | C8 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | H9 | 180.0° | 179.9° |
| C4 | N9 | C8 | H8 | 179.6° | 180.0° |
| C5 | C6 | O6 | C9 | 170.1° | 180.0° |
| C6 | C5 | N7 | C8 | 179.1° | 180.0° |
| N7 | C5 | C6 | O6 | 0.0° | 0.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | H8 | 180.0° | 180.0° |
| C6 | O6 | C9 | C10 | 164.2° | 180.0° |
| C6 | O6 | C9 | H9C1 | 39.0° | 60.0° |
| C6 | O6 | C9 | H9C2 | 70.5° | 60.0° |
| O6 | C9 | C10 | H9C1 | 125.3° | 120.0° |
| O6 | C9 | C10 | H9C2 | 125.3° | 120.0° |
| O6 | C9 | H9C1 | H9C2 | 118.2° | 120.0° |
| O6 | C9 | C10 | C11 | 79.1° | 60.0° |
| O6 | C9 | C10 | C15 | 156.7° | 180.0° |
| O6 | C9 | C10 | H10 | 38.6° | 60.1° |
| C10 | C9 | H9C1 | H9C2 | 118.2° | 120.0° |
| C9 | C10 | C11 | C15 | 121.0° | 120.0° |
| C9 | C10 | C11 | H10 | 117.7° | 120.0° |
| C9 | C10 | C15 | H10 | 118.1° | 120.0° |
| C9 | C10 | C11 | C12 | 100.8° | 180.0° |
| C9 | C10 | C11 | H111 | 24.5° | 60.0° |
| C9 | C10 | C11 | H112 | 134.0° | 60.0° |
| C9 | C10 | C15 | C14 | 151.5° | NaN° |
| C9 | C10 | C15 | H151 | 83.3° | 60.0° |
| C9 | C10 | C15 | H152 | 26.2° | 59.9° |
| H9C1 | C9 | C10 | C11 | 155.6° | 180.0° |
| H9C1 | C9 | C10 | C15 | 31.4° | 60.0° |
| H9C1 | C9 | C10 | H10 | 86.7° | 59.9° |
| H9C2 | C9 | C10 | C11 | 46.2° | 60.0° |
| H9C2 | C9 | C10 | C15 | 78.0° | 59.9° |
| H9C2 | C9 | C10 | H10 | 163.9° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | H9 | 179.6° | 180.0° |
| H8 | C8 | N9 | H9 | 0.4° | 0.1° |
| C11 | C10 | C15 | H10 | 121.4° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 118.1° | 119.9° |
| C10 | C11 | C12 | C13 | 67.5° | 60.0° |
| C10 | C11 | C12 | H121 | 57.8° | 60.0° |
| C10 | C11 | C12 | H122 | 167.3° | 180.0° |
| C11 | C10 | C15 | C14 | 30.9° | 60.0° |
| C11 | C10 | C15 | H151 | 156.2° | 180.0° |
| C11 | C10 | C15 | H152 | 94.4° | 60.1° |
| C15 | C10 | C11 | C12 | 20.2° | 60.0° |
| C15 | C10 | C11 | H111 | 145.5° | 60.0° |
| C15 | C10 | C11 | H112 | 105.0° | 180.0° |
| C10 | C15 | C14 | C13 | 38.2° | 60.1° |
| C10 | C15 | C14 | H151 | 125.3° | 120.0° |
| C10 | C15 | C14 | H152 | 125.3° | 120.1° |
| C10 | C15 | C14 | H141 | 87.0° | 60.0° |
| C10 | C15 | C14 | H142 | 163.5° | 180.0° |
| C10 | C15 | H151 | H152 | 115.5° | 120.0° |
| H10 | C10 | C11 | C12 | 141.6° | 60.0° |
| H10 | C10 | C11 | H111 | 93.1° | 180.0° |
| H10 | C10 | C11 | H112 | 16.3° | 60.1° |
| H10 | C10 | C15 | C14 | 90.4° | 60.0° |
| H10 | C10 | C15 | H151 | 34.8° | 60.0° |
| H10 | C10 | C15 | H152 | 144.3° | 179.9° |
| C12 | C11 | H111 | H112 | 118.0° | 120.1° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 118.1° | 120.0° |
| C11 | C12 | C13 | C14 | 59.8° | 60.0° |
| C11 | C12 | C13 | H131 | 65.4° | 180.0° |
| C11 | C12 | C13 | H132 | 174.9° | 60.0° |
| H111 | C11 | C12 | C13 | 167.2° | 59.9° |
| H111 | C11 | C12 | H121 | 67.5° | 180.0° |
| H111 | C11 | C12 | H122 | 42.0° | 60.0° |
| H112 | C11 | C12 | C13 | 57.8° | 180.0° |
| H112 | C11 | C12 | H121 | 176.9° | 60.0° |
| H112 | C11 | C12 | H122 | 67.4° | 60.0° |
| C13 | C12 | H121 | H122 | 118.0° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 119.9° |
| C12 | C13 | C14 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H132 | 117.9° | 120.0° |
| C12 | C13 | C14 | C15 | 7.2° | 60.0° |
| C12 | C13 | C14 | H141 | 132.4° | 60.0° |
| C12 | C13 | C14 | H142 | 118.1° | 180.0° |
| H121 | C12 | C13 | C14 | 65.4° | 60.0° |
| H121 | C12 | C13 | H131 | 169.4° | 60.0° |
| H121 | C12 | C13 | H132 | 59.8° | 180.0° |
| H122 | C12 | C13 | C14 | 174.9° | 180.0° |
| H122 | C12 | C13 | H131 | 59.9° | 60.0° |
| H122 | C12 | C13 | H132 | 49.7° | 60.0° |
| C14 | C13 | H131 | H132 | 117.9° | 120.1° |
| C13 | C14 | C15 | H141 | 125.3° | 120.1° |
| C13 | C14 | C15 | H142 | 125.3° | 119.9° |
| C13 | C14 | H141 | H142 | 116.1° | 120.0° |
| C13 | C14 | C15 | H151 | 163.5° | 179.9° |
| C13 | C14 | C15 | H152 | 87.0° | 60.0° |
| H131 | C13 | C14 | C15 | 118.1° | 180.0° |
| H131 | C13 | C14 | H141 | 7.2° | 59.9° |
| H131 | C13 | C14 | H142 | 116.6° | 60.1° |
| H132 | C13 | C14 | C15 | 132.4° | 59.9° |
| H132 | C13 | C14 | H141 | 102.4° | 180.0° |
| H132 | C13 | C14 | H142 | 7.1° | 60.0° |
| C15 | C14 | H141 | H142 | 116.0° | 120.0° |
| C14 | C15 | H151 | H152 | 115.5° | 120.0° |
| H141 | C14 | C15 | H151 | 38.2° | 60.0° |
| H141 | C14 | C15 | H152 | 147.7° | 180.0° |
| H142 | C14 | C15 | H151 | 71.2° | 60.0° |
| H142 | C14 | C15 | H152 | 38.2° | 59.9° |
