A1B0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C7 | sing | 1.38Å | 1.42Å | |
| O | C | doub | 1.22Å | 1.24Å | |
| N1 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.45Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.48Å | 1.51Å | |
| C | N | sing | 1.35Å | 1.31Å | |
| C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C12 | sing | 1.47Å | 1.44Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | N3 | 110.8° | 109.5° |
| C14 | C13 | H8 | 109.2° | 109.5° |
| C14 | C13 | H9 | 109.2° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| C13 | C14 | H12 | 109.4° | 109.5° |
| C13 | N3 | C7 | 123.4° | 120.0° |
| C13 | N3 | H7 | 105.9° | 120.0° |
| N3 | C13 | H8 | 109.2° | 109.5° |
| N3 | C13 | H9 | 109.1° | 109.5° |
| N3 | C7 | N1 | 118.6° | 119.7° |
| N3 | C7 | C8 | 118.5° | 119.7° |
| C7 | N3 | H7 | 105.9° | 120.0° |
| O | C | C1 | 119.9° | 120.0° |
| O | C | N | 122.7° | 120.0° |
| C7 | N1 | C5 | 119.7° | 123.4° |
| N1 | C7 | C8 | 122.7° | 120.6° |
| N1 | C5 | C6 | 117.8° | 120.0° |
| N1 | C5 | C4 | 122.7° | 121.0° |
| C7 | C8 | C9 | 124.5° | 123.0° |
| C7 | C8 | C12 | 117.3° | 118.7° |
| C5 | C6 | C1 | 121.0° | 119.8° |
| C6 | C5 | C4 | 119.4° | 118.9° |
| C5 | C6 | H3 | 119.5° | 120.1° |
| C6 | C1 | C | 120.5° | 119.8° |
| C6 | C1 | C2 | 119.3° | 120.4° |
| C1 | C6 | H3 | 119.5° | 120.1° |
| C1 | C | N | 117.4° | 120.0° |
| C | C1 | C2 | 119.7° | 119.8° |
| C | N | H13 | 120.0° | 120.0° |
| C | N | H14 | 120.0° | 120.0° |
| C5 | C4 | C12 | 117.8° | 118.5° |
| C5 | C4 | C3 | 117.9° | 120.2° |
| C1 | C2 | C3 | 120.7° | 120.4° |
| C1 | C2 | H1 | 119.7° | 119.8° |
| C9 | C8 | C12 | 118.1° | 118.3° |
| C8 | C9 | C10 | 119.1° | 118.5° |
| C8 | C9 | H4 | 120.4° | 120.7° |
| C8 | C12 | C4 | 119.7° | 117.7° |
| C8 | C12 | C11 | 116.8° | 119.1° |
| C9 | C10 | N2 | 124.2° | 121.8° |
| C10 | C9 | H4 | 120.5° | 120.7° |
| C9 | C10 | H5 | 117.9° | 119.1° |
| C12 | C4 | C3 | 124.2° | 121.3° |
| C4 | C12 | C11 | 123.5° | 123.2° |
| C4 | C3 | C2 | 121.6° | 120.2° |
| C4 | C3 | H2 | 119.2° | 119.9° |
| C3 | C2 | H1 | 119.6° | 119.8° |
| C2 | C3 | H2 | 119.2° | 119.9° |
| C12 | C11 | N2 | 124.3° | 119.7° |
| C12 | C11 | H6 | 117.9° | 120.2° |
| C10 | N2 | C11 | 117.5° | 122.6° |
| N2 | C10 | H5 | 117.9° | 119.1° |
| N2 | C11 | H6 | 117.9° | 120.1° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H13 | N | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | N3 | H8 | 120.2° | 120.0° |
| C14 | C13 | N3 | H9 | 120.2° | 120.0° |
| C14 | C13 | N3 | C7 | 159.4° | 180.0° |
| C14 | C13 | N3 | H7 | 37.5° | 0.1° |
| C14 | C13 | H8 | H9 | 119.4° | 120.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.1° |
| C13 | C14 | H10 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | N3 | C7 | H7 | 121.9° | 179.9° |
| C13 | N3 | C7 | N1 | 3.5° | 0.0° |
| C13 | N3 | C7 | C8 | 178.6° | 180.0° |
| N3 | C13 | H8 | H9 | 119.4° | 120.0° |
| N3 | C13 | C14 | H10 | 180.0° | 60.0° |
| N3 | C13 | C14 | H11 | 60.0° | 60.1° |
| N3 | C13 | C14 | H12 | 60.0° | 180.0° |
| N3 | C7 | N1 | C8 | 174.9° | 180.0° |
| N3 | C7 | N1 | C5 | 172.8° | 179.9° |
| N3 | C7 | C8 | C9 | 3.1° | 0.0° |
| N3 | C7 | C8 | C12 | 173.7° | 180.0° |
| C7 | N3 | C13 | H8 | 80.4° | 60.0° |
| C7 | N3 | C13 | H9 | 39.2° | 60.0° |
| O | C | C1 | C6 | 27.9° | 0.3° |
| O | C | C1 | N | 179.7° | 180.0° |
| O | C | C1 | C2 | 160.2° | 180.0° |
| O | C | N | H13 | 0.0° | 180.0° |
| O | C | N | H14 | 180.0° | 0.0° |
| C7 | N1 | C5 | C6 | 179.5° | 179.9° |
| C7 | N1 | C5 | C4 | 1.8° | 0.1° |
| N1 | C7 | C8 | C9 | 178.0° | 180.0° |
| N1 | C7 | C8 | C12 | 1.2° | 0.1° |
| N1 | C7 | N3 | H7 | 125.4° | 179.9° |
| C5 | N1 | C7 | C8 | 2.1° | 0.1° |
| N1 | C5 | C6 | C4 | 178.7° | 180.0° |
| N1 | C5 | C6 | C1 | 176.9° | 180.0° |
| N1 | C5 | C4 | C12 | 0.6° | 0.0° |
| N1 | C5 | C4 | C3 | 179.1° | 180.0° |
| N1 | C5 | C6 | H3 | 3.1° | 0.0° |
| C7 | C8 | C9 | C12 | 176.7° | 179.9° |
| C7 | C8 | C9 | C10 | 176.0° | 180.0° |
| C7 | C8 | C12 | C4 | 0.0° | 0.0° |
| C7 | C8 | C12 | C11 | 177.5° | 180.0° |
| C7 | C8 | C9 | H4 | 3.9° | 0.1° |
| C8 | C7 | N3 | H7 | 59.5° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C | 168.5° | 179.7° |
| C5 | C6 | C1 | C2 | 3.4° | 0.1° |
| C6 | C5 | C4 | C12 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C1 | C | C2 | 171.9° | 179.6° |
| C6 | C1 | C | N | 151.8° | 179.7° |
| C1 | C6 | C5 | C4 | 1.8° | 0.0° |
| C6 | C1 | C2 | C3 | 2.7° | 0.1° |
| C6 | C1 | C2 | H1 | 177.4° | 180.0° |
| C | C1 | C2 | C3 | 169.3° | 179.7° |
| C | C1 | C2 | H1 | 10.7° | 0.4° |
| C | C1 | C6 | H3 | 11.4° | 0.3° |
| C1 | C | N | H13 | 179.7° | 0.0° |
| C1 | C | N | H14 | 0.3° | 180.0° |
| N | C | C1 | C2 | 20.0° | 0.1° |
| C | N | H13 | H14 | 180.0° | 180.0° |
| C5 | C4 | C12 | C8 | 0.3° | 0.0° |
| C5 | C4 | C12 | C3 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C5 | C4 | C12 | C11 | 177.6° | 180.0° |
| C5 | C4 | C3 | H2 | 178.9° | 180.0° |
| C4 | C5 | C6 | H3 | 178.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C2 | C1 | C6 | H3 | 176.7° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C9 | C8 | C12 | C4 | 177.0° | 180.0° |
| C9 | C8 | C12 | C11 | 0.5° | 0.1° |
| C8 | C9 | C10 | N2 | 0.9° | 0.0° |
| C8 | C9 | C10 | H5 | 179.0° | 180.0° |
| C12 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C12 | C4 | C11 | 177.3° | 180.0° |
| C8 | C12 | C4 | C3 | 179.9° | 180.0° |
| C8 | C12 | C11 | N2 | 1.7° | 0.1° |
| C12 | C8 | C9 | H4 | 179.3° | 180.0° |
| C8 | C12 | C11 | H6 | 178.4° | 180.0° |
| C9 | C10 | N2 | H5 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 0.1° | 0.0° |
| C12 | C4 | C3 | C2 | 178.5° | 180.0° |
| C4 | C12 | C11 | N2 | 175.7° | 180.0° |
| C12 | C4 | C3 | H2 | 1.5° | 0.0° |
| C4 | C12 | C11 | H6 | 4.3° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C12 | C11 | 2.8° | 0.0° |
| C4 | C3 | C2 | H1 | 179.6° | 179.9° |
| C12 | C11 | N2 | C10 | 1.5° | 0.0° |
| C12 | C11 | N2 | H6 | 180.0° | 180.0° |
| N2 | C10 | C9 | H4 | 179.1° | 179.9° |
| C10 | N2 | C11 | H6 | 178.5° | 180.0° |
| C11 | N2 | C10 | H5 | 179.9° | 180.0° |
| H1 | C2 | C3 | H2 | 0.4° | 0.1° |
| H4 | C9 | C10 | H5 | 0.9° | 0.1° |
| H7 | N3 | C13 | H8 | 157.7° | 120.0° |
| H7 | N3 | C13 | H9 | 82.7° | 120.0° |
| H8 | C13 | C14 | H10 | 59.8° | 180.0° |
| H8 | C13 | C14 | H11 | 60.2° | 59.9° |
| H8 | C13 | C14 | H12 | 179.8° | 60.0° |
| H9 | C13 | C14 | H10 | 59.8° | 60.0° |
| H9 | C13 | C14 | H11 | 179.8° | 180.0° |
| H9 | C13 | C14 | H12 | 60.2° | 60.0° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
