ASE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O10 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N9 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.51Å | 1.58Å | |
| C8 | N9 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| O10 | HO0 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | N13 | sing | 1.46Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N13 | C14 | sing | 1.35Å | 1.40Å | |
| N13 | HN3 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | O16 | doub | 1.21Å | 1.22Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 121.6° | 120.2° |
| C2 | C1 | O10 | 127.4° | 119.9° |
| C1 | C2 | C3 | 118.1° | 119.6° |
| C1 | C2 | H2 | 118.6° | 120.2° |
| C4 | C1 | O10 | 111.0° | 119.9° |
| C1 | C4 | C5 | 122.2° | 120.6° |
| C1 | C4 | H4 | 119.6° | 119.6° |
| C1 | O10 | HO0 | 127.5° | 106.8° |
| C3 | C2 | H2 | 123.4° | 120.2° |
| C2 | C3 | C6 | 119.1° | 120.0° |
| C2 | C3 | C7 | 134.7° | 134.0° |
| C6 | C3 | C7 | 106.2° | 106.0° |
| C3 | C6 | C5 | 120.4° | 119.5° |
| C3 | C6 | N9 | 107.6° | 107.1° |
| C3 | C7 | C8 | 109.5° | 107.0° |
| C3 | C7 | C11 | 123.8° | 126.5° |
| C5 | C4 | H4 | 118.3° | 119.7° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C6 | C5 | H5 | 121.2° | 120.0° |
| C5 | C6 | N9 | 132.0° | 133.4° |
| C6 | N9 | C8 | 107.6° | 109.9° |
| C6 | N9 | HN9 | 127.3° | 125.1° |
| C8 | C7 | C11 | 126.7° | 126.5° |
| C7 | C8 | N9 | 109.1° | 109.9° |
| C7 | C8 | H8 | 125.0° | 125.1° |
| C7 | C11 | C12 | 109.2° | 109.4° |
| C7 | C11 | H111 | 112.3° | 109.5° |
| C7 | C11 | H112 | 112.3° | 109.5° |
| N9 | C8 | H8 | 125.9° | 125.0° |
| C8 | N9 | HN9 | 125.2° | 125.0° |
| C12 | C11 | H111 | 112.3° | 109.4° |
| C12 | C11 | H112 | 112.3° | 109.5° |
| C11 | C12 | N13 | 111.7° | 109.5° |
| C11 | C12 | H121 | 111.4° | 109.5° |
| C11 | C12 | H122 | 111.4° | 109.5° |
| H111 | C11 | H112 | 98.1° | 109.5° |
| N13 | C12 | H121 | 111.4° | 109.5° |
| N13 | C12 | H122 | 111.4° | 109.4° |
| C12 | N13 | C14 | 106.5° | 120.1° |
| C12 | N13 | HN3 | 128.6° | 120.0° |
| H121 | C12 | H122 | 99.0° | 109.5° |
| C14 | N13 | HN3 | 124.9° | 119.9° |
| N13 | C14 | C15 | 119.7° | 120.1° |
| N13 | C14 | O16 | 118.7° | 119.9° |
| C15 | C14 | O16 | 121.5° | 120.0° |
| C14 | C15 | H151 | 119.7° | 109.6° |
| C14 | C15 | H152 | 108.6° | 109.5° |
| C14 | C15 | H153 | 108.6° | 109.5° |
| H151 | C15 | H152 | 108.6° | 109.4° |
| H151 | C15 | H153 | 108.5° | 109.5° |
| H152 | C15 | H153 | 101.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | O10 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C6 | 0.1° | 0.5° |
| C1 | C2 | C3 | C7 | 179.1° | 179.5° |
| C2 | C1 | C4 | C5 | 0.3° | 0.2° |
| C2 | C1 | C4 | H4 | 179.7° | 180.0° |
| C2 | C1 | O10 | HO0 | 180.0° | 90.0° |
| C4 | C1 | C2 | C3 | 0.2° | 0.2° |
| C4 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C4 | C5 | H4 | 180.0° | 179.8° |
| C1 | C4 | C5 | C6 | 0.9° | 0.1° |
| C1 | C4 | C5 | H5 | 179.1° | 179.9° |
| C4 | C1 | O10 | HO0 | 0.0° | 89.9° |
| O10 | C1 | C2 | C3 | 179.8° | 179.7° |
| O10 | C1 | C2 | H2 | 0.2° | 0.0° |
| O10 | C1 | C4 | C5 | 179.7° | 180.0° |
| O10 | C1 | C4 | H4 | 0.3° | 0.1° |
| C2 | C3 | C6 | C7 | 179.4° | 179.3° |
| C2 | C3 | C6 | C5 | 0.5° | 0.6° |
| C2 | C3 | C6 | N9 | 179.7° | 179.7° |
| C2 | C3 | C7 | C8 | 179.6° | 179.5° |
| C2 | C3 | C7 | C11 | 0.6° | 0.8° |
| H2 | C2 | C3 | C6 | 179.9° | 179.7° |
| H2 | C2 | C3 | C7 | 0.9° | 0.7° |
| C3 | C6 | C5 | C4 | 1.0° | 0.2° |
| C3 | C6 | C5 | N9 | 179.7° | 179.7° |
| C3 | C6 | C5 | H5 | 179.0° | 179.7° |
| C6 | C3 | C7 | C8 | 0.4° | 0.4° |
| C6 | C3 | C7 | C11 | 179.8° | 179.9° |
| C3 | C6 | N9 | C8 | 0.1° | 0.3° |
| C3 | C6 | N9 | HN9 | 179.9° | 179.8° |
| C7 | C3 | C6 | C5 | 179.9° | 179.8° |
| C7 | C3 | C6 | N9 | 0.3° | 0.4° |
| C3 | C7 | C8 | C11 | 179.8° | 179.7° |
| C3 | C7 | C8 | N9 | 0.3° | 0.3° |
| C3 | C7 | C8 | H8 | 179.7° | 179.8° |
| C3 | C7 | C11 | C12 | 79.1° | 90.3° |
| C3 | C7 | C11 | H111 | 155.6° | 149.7° |
| C3 | C7 | C11 | H112 | 46.1° | 29.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N9 | 179.3° | 179.9° |
| H4 | C4 | C5 | C6 | 179.1° | 179.9° |
| H4 | C4 | C5 | H5 | 0.9° | 0.1° |
| C5 | C6 | N9 | C8 | 179.9° | 180.0° |
| C5 | C6 | N9 | HN9 | 0.1° | 0.1° |
| H5 | C5 | C6 | N9 | 0.7° | 0.1° |
| C6 | N9 | C8 | C7 | 0.1° | 0.0° |
| C6 | N9 | C8 | HN9 | 180.0° | 180.0° |
| C6 | N9 | C8 | H8 | 179.9° | 179.9° |
| C7 | C8 | N9 | H8 | 180.0° | 179.9° |
| C7 | C8 | N9 | HN9 | 179.9° | 180.0° |
| C8 | C7 | C11 | C12 | 101.2° | 90.0° |
| C8 | C7 | C11 | H111 | 24.1° | 29.9° |
| C8 | C7 | C11 | H112 | 133.6° | 149.9° |
| C11 | C7 | C8 | N9 | 179.9° | 179.9° |
| C11 | C7 | C8 | H8 | 0.1° | 0.1° |
| C7 | C11 | C12 | H111 | 125.3° | 120.0° |
| C7 | C11 | C12 | H112 | 125.2° | 120.1° |
| C7 | C11 | H111 | H112 | 118.3° | 120.1° |
| C7 | C11 | C12 | N13 | 175.9° | 179.9° |
| C7 | C11 | C12 | H121 | 50.6° | 60.0° |
| C7 | C11 | C12 | H122 | 58.8° | 60.0° |
| H8 | C8 | N9 | HN9 | 0.1° | 0.0° |
| C12 | C11 | H111 | H112 | 118.2° | 120.0° |
| C11 | C12 | N13 | H121 | 125.2° | 120.0° |
| C11 | C12 | N13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 117.3° | 120.0° |
| C11 | C12 | N13 | C14 | 106.6° | 180.0° |
| C11 | C12 | N13 | HN3 | 73.4° | 0.1° |
| H111 | C11 | C12 | N13 | 58.9° | 60.0° |
| H111 | C11 | C12 | H121 | 175.9° | 180.0° |
| H111 | C11 | C12 | H122 | 66.4° | 60.0° |
| H112 | C11 | C12 | N13 | 50.6° | 60.0° |
| H112 | C11 | C12 | H121 | 74.6° | 60.0° |
| H112 | C11 | C12 | H122 | 175.9° | 179.9° |
| N13 | C12 | H121 | H122 | 117.3° | 119.9° |
| C12 | N13 | C14 | HN3 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 156.1° | 180.0° |
| C12 | N13 | C14 | O16 | 27.7° | 0.0° |
| H121 | C12 | N13 | C14 | 128.2° | 60.0° |
| H121 | C12 | N13 | HN3 | 51.8° | 120.1° |
| H122 | C12 | N13 | C14 | 18.7° | 60.0° |
| H122 | C12 | N13 | HN3 | 161.2° | 120.0° |
| N13 | C14 | C15 | O16 | 176.1° | 180.0° |
| N13 | C14 | C15 | H151 | 180.0° | 180.0° |
| N13 | C14 | C15 | H152 | 54.7° | 59.9° |
| N13 | C14 | C15 | H153 | 54.7° | 60.0° |
| HN3 | N13 | C14 | C15 | 23.9° | 0.0° |
| HN3 | N13 | C14 | O16 | 152.3° | 180.0° |
| C14 | C15 | H151 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H153 | 125.3° | 120.1° |
| C14 | C15 | H152 | H153 | 114.2° | 120.0° |
| O16 | C14 | C15 | H151 | 4.0° | 0.0° |
| O16 | C14 | C15 | H152 | 121.4° | 120.0° |
| O16 | C14 | C15 | H153 | 129.2° | 120.0° |
| H151 | C15 | H152 | H153 | 114.2° | 119.9° |
