2DL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | O16 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C14 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N3 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N3 | sing | 1.46Å | 1.46Å | |
| C14 | O15 | doub | 1.22Å | 1.21Å | |
| C14 | N3 | sing | 1.35Å | 1.37Å | |
| O16 | C15 | sing | 1.43Å | 1.45Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.2° |
| C2 | C1 | O7 | 119.5° | 119.9° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | O16 | 116.8° | 120.0° |
| C6 | C1 | O7 | 120.9° | 119.9° |
| C1 | C6 | C5 | 120.2° | 120.1° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C1 | O7 | H7 | 109.5° | 114.0° |
| C3 | C2 | O16 | 123.6° | 120.0° |
| C2 | C3 | C4 | 121.4° | 119.8° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C2 | O16 | C15 | 117.3° | 117.0° |
| C3 | C4 | C5 | 119.3° | 119.9° |
| C3 | C4 | C14 | 119.5° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C5 | C4 | C14 | 121.3° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C14 | O15 | 119.6° | 120.0° |
| C4 | C14 | N3 | 117.4° | 120.0° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C9 | C10 | N3 | 112.4° | 109.4° |
| C10 | C9 | H91C | 109.5° | 109.4° |
| C10 | C9 | H92C | 109.5° | 109.5° |
| C10 | C9 | H93C | 109.5° | 109.5° |
| C9 | C10 | H101 | 108.5° | 109.5° |
| C9 | C10 | H102 | 107.8° | 109.5° |
| C10 | N3 | C12 | 116.1° | 120.0° |
| C10 | N3 | C14 | 121.1° | 120.0° |
| N3 | C10 | H101 | 108.5° | 109.4° |
| N3 | C10 | H102 | 107.8° | 109.5° |
| C13 | C12 | N3 | 111.8° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C13 | C12 | H122 | 108.2° | 109.4° |
| C12 | C13 | H131 | 109.5° | 109.4° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.4° | 109.5° |
| C12 | N3 | C14 | 122.1° | 120.0° |
| N3 | C12 | H121 | 108.7° | 109.5° |
| N3 | C12 | H122 | 108.2° | 109.5° |
| O15 | C14 | N3 | 122.9° | 120.0° |
| O16 | C15 | H151 | 109.5° | 109.5° |
| O16 | C15 | H152 | 109.5° | 109.4° |
| O16 | C15 | H153 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.4° | 109.5° |
| H91C | C9 | H93C | 109.4° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.5° |
| H101 | C10 | H102 | 111.8° | 109.5° |
| H121 | C12 | H122 | 111.3° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.6° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 179.5° | 179.7° |
| C1 | C2 | C3 | O16 | 178.6° | 179.9° |
| C1 | C2 | C3 | C4 | 1.2° | 0.1° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | O16 | C15 | 146.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C2 | C1 | O7 | H7 | 82.8° | 90.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C1 | C2 | O16 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | O7 | H7 | 97.7° | 90.3° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| O7 | C1 | C2 | C3 | 178.5° | 179.8° |
| O7 | C1 | C2 | O16 | 0.2° | 0.3° |
| O7 | C1 | C6 | C5 | 179.0° | 179.8° |
| O7 | C1 | C6 | H6 | 1.0° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | C14 | 178.9° | 180.0° |
| C3 | C2 | O16 | C15 | 31.7° | 0.1° |
| O16 | C2 | C3 | C4 | 179.8° | 180.0° |
| O16 | C2 | C3 | H3 | 0.2° | 0.1° |
| C2 | O16 | C15 | H151 | 51.7° | 60.0° |
| C2 | O16 | C15 | H152 | 68.2° | 60.0° |
| C2 | O16 | C15 | H153 | 171.8° | 180.0° |
| C3 | C4 | C5 | C14 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C14 | O15 | 122.0° | 38.7° |
| C3 | C4 | C14 | N3 | 55.4° | 141.2° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C14 | O15 | 57.7° | 141.3° |
| C5 | C4 | C14 | N3 | 124.9° | 38.7° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C14 | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | C14 | N3 | C10 | 20.8° | 177.0° |
| C4 | C14 | N3 | C12 | 169.0° | 2.9° |
| C4 | C14 | O15 | N3 | 177.3° | 179.9° |
| C14 | C4 | C3 | H3 | 1.1° | 0.1° |
| C14 | C4 | C5 | H5 | 0.6° | 0.0° |
| C9 | C10 | N3 | H101 | 120.0° | 120.0° |
| C9 | C10 | N3 | H102 | 118.8° | 120.0° |
| C9 | C10 | N3 | C12 | 56.7° | 84.8° |
| C9 | C10 | N3 | C14 | 114.0° | 95.3° |
| C10 | C9 | H91C | H92C | 120.0° | 120.0° |
| C10 | C9 | H91C | H93C | 120.0° | 120.0° |
| C10 | C9 | H92C | H93C | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 118.8° | 120.1° |
| C10 | N3 | C12 | C13 | 60.9° | 78.3° |
| C10 | N3 | C12 | C14 | 170.6° | 179.9° |
| C10 | N3 | C14 | O15 | 161.8° | 3.0° |
| N3 | C10 | C9 | H91C | 140.6° | 180.0° |
| N3 | C10 | C9 | H92C | 99.4° | 60.0° |
| N3 | C10 | C9 | H93C | 20.6° | 60.0° |
| N3 | C10 | H101 | H102 | 118.8° | 120.0° |
| C10 | N3 | C12 | H121 | 59.1° | 41.7° |
| C10 | N3 | C12 | H122 | 179.9° | 161.7° |
| C13 | C12 | N3 | H121 | 120.0° | 120.0° |
| C13 | C12 | N3 | H122 | 119.0° | 120.0° |
| C13 | C12 | N3 | C14 | 128.5° | 101.6° |
| C13 | C12 | H121 | H122 | 119.1° | 119.9° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.1° |
| C12 | N3 | C14 | O15 | 8.4° | 177.1° |
| C12 | N3 | C10 | H101 | 63.3° | 35.2° |
| C12 | N3 | C10 | H102 | 175.5° | 155.2° |
| N3 | C12 | H121 | H122 | 119.1° | 120.0° |
| N3 | C12 | C13 | H131 | 153.8° | 79.2° |
| N3 | C12 | C13 | H132 | 86.2° | 40.8° |
| N3 | C12 | C13 | H133 | 33.8° | 160.9° |
| C14 | N3 | C10 | H101 | 126.0° | 144.7° |
| C14 | N3 | C10 | H102 | 4.7° | 24.7° |
| C14 | N3 | C12 | H121 | 111.5° | 138.4° |
| C14 | N3 | C12 | H122 | 9.5° | 18.4° |
| O16 | C15 | H151 | H152 | 120.0° | 119.9° |
| O16 | C15 | H151 | H153 | 120.0° | 120.0° |
| O16 | C15 | H152 | H153 | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.1° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H91C | C9 | C10 | H101 | 99.4° | 60.0° |
| H91C | C9 | C10 | H102 | 21.8° | 60.0° |
| H92C | C9 | C10 | H101 | 20.6° | 59.9° |
| H92C | C9 | C10 | H102 | 141.8° | 180.0° |
| H93C | C9 | C10 | H101 | 140.6° | 180.0° |
| H93C | C9 | C10 | H102 | 98.1° | 60.0° |
| H121 | C12 | C13 | H131 | 86.2° | 40.8° |
| H121 | C12 | C13 | H132 | 33.8° | 160.8° |
| H121 | C12 | C13 | H133 | 153.8° | 79.1° |
| H122 | C12 | C13 | H131 | 34.7° | 160.8° |
| H122 | C12 | C13 | H132 | 154.8° | 79.3° |
| H122 | C12 | C13 | H133 | 85.2° | 40.9° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
