68C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | N17 | sing | 1.26Å | 1.37Å | Aromatic |
| N16 | C15 | doub | 1.30Å | 1.31Å | Aromatic |
| N17 | C18 | doub | 1.29Å | 1.29Å | Aromatic |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C15 | N14 | sing | 1.39Å | 1.38Å | |
| C15 | S19 | sing | 1.77Å | 1.72Å | Aromatic |
| N14 | C12 | sing | 1.35Å | 1.36Å | |
| C9 | C11 | sing | 1.48Å | 1.45Å | |
| C9 | N8 | sing | 1.35Å | 1.38Å | |
| C2 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.72Å | Aromatic |
| C11 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| N8 | C7 | sing | 1.36Å | 1.38Å | |
| C3 | C12 | sing | 1.47Å | 1.51Å | |
| C3 | S4 | sing | 1.76Å | 1.73Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C5 | N6 | sing | 1.35Å | 1.35Å | |
| C5 | S4 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | N6 | doub | 1.30Å | 1.29Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| N8 | H5 | sing | 0.97Å | 1.00Å | |
| N14 | H6 | sing | 0.97Å | 1.00Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | N16 | C15 | 109.7° | 117.6° |
| N16 | N17 | C18 | 114.1° | 117.9° |
| N16 | C15 | N14 | 123.4° | 126.1° |
| N16 | C15 | S19 | 116.0° | 107.7° |
| N17 | C18 | S19 | 114.3° | 107.9° |
| N17 | C18 | H7 | 122.9° | 126.1° |
| O10 | C9 | C11 | 125.6° | 121.0° |
| O10 | C9 | N8 | 121.1° | 120.9° |
| C1 | C2 | C11 | 124.6° | 122.2° |
| C1 | C2 | C3 | 125.7° | 122.2° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| N14 | C15 | S19 | 120.5° | 126.2° |
| C15 | N14 | C12 | 124.1° | 120.0° |
| C15 | N14 | H6 | 117.9° | 120.0° |
| C15 | S19 | C18 | 85.8° | 88.9° |
| N14 | C12 | C3 | 117.6° | 120.0° |
| N14 | C12 | O13 | 122.1° | 120.0° |
| C12 | N14 | H6 | 117.9° | 120.0° |
| C11 | C9 | N8 | 113.3° | 118.1° |
| C9 | C11 | C2 | 129.4° | 129.9° |
| C9 | C11 | C5 | 117.1° | 117.1° |
| C9 | N8 | C7 | 123.3° | 120.4° |
| C9 | N8 | H5 | 118.4° | 119.9° |
| C11 | C2 | C3 | 109.7° | 115.5° |
| C2 | C11 | C5 | 113.5° | 113.0° |
| C2 | C3 | C12 | 132.7° | 124.8° |
| C2 | C3 | S4 | 114.0° | 110.5° |
| S19 | C18 | H7 | 122.8° | 126.1° |
| C11 | C5 | N6 | 128.1° | 119.5° |
| C11 | C5 | S4 | 112.5° | 109.4° |
| N8 | C7 | N6 | 125.0° | 122.6° |
| N8 | C7 | H1 | 117.5° | 118.7° |
| C7 | N8 | H5 | 118.3° | 119.8° |
| C12 | C3 | S4 | 113.3° | 124.8° |
| C3 | C12 | O13 | 120.2° | 120.0° |
| C3 | S4 | C5 | 90.2° | 91.6° |
| N6 | C5 | S4 | 119.4° | 131.0° |
| C5 | N6 | C7 | 113.2° | 122.3° |
| N6 | C7 | H1 | 117.5° | 118.7° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | N16 | C15 | N14 | 179.8° | 180.0° |
| N17 | N16 | C15 | S19 | 0.7° | 0.3° |
| N16 | N17 | C18 | S19 | 0.6° | 0.2° |
| N16 | N17 | C18 | H7 | 179.4° | 180.0° |
| C15 | N16 | N17 | C18 | 0.8° | 0.0° |
| N16 | C15 | N14 | S19 | 179.5° | 179.7° |
| N16 | C15 | N14 | C12 | 169.5° | 0.3° |
| N16 | C15 | S19 | C18 | 0.3° | 0.3° |
| N16 | C15 | N14 | H6 | 10.5° | 179.7° |
| N17 | C18 | S19 | C15 | 0.1° | 0.3° |
| N17 | C18 | S19 | H7 | 180.0° | 179.8° |
| O10 | C9 | C11 | N8 | 179.5° | 179.3° |
| O10 | C9 | C11 | C2 | 0.5° | 0.1° |
| O10 | C9 | C11 | C5 | 180.0° | 179.9° |
| O10 | C9 | N8 | C7 | 179.6° | 179.8° |
| O10 | C9 | N8 | H5 | 0.4° | 0.4° |
| C1 | C2 | C11 | C9 | 0.1° | 0.1° |
| C1 | C2 | C11 | C3 | 180.0° | 180.0° |
| C1 | C2 | C11 | C5 | 179.7° | 179.9° |
| C1 | C2 | C3 | C12 | 1.0° | 0.1° |
| C1 | C2 | C3 | S4 | 179.9° | 179.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C15 | N14 | C12 | H6 | 180.0° | 180.0° |
| N14 | C15 | S19 | C18 | 179.9° | 180.0° |
| C15 | N14 | C12 | C3 | 179.6° | 180.0° |
| C15 | N14 | C12 | O13 | 1.8° | 0.0° |
| S19 | C15 | N14 | C12 | 11.0° | 180.0° |
| S19 | C15 | N14 | H6 | 169.0° | 0.0° |
| C15 | S19 | C18 | H7 | 179.8° | 180.0° |
| N14 | C12 | C3 | C2 | 18.5° | 180.0° |
| N14 | C12 | C3 | O13 | 177.8° | 180.0° |
| N14 | C12 | C3 | S4 | 162.5° | 0.2° |
| C9 | C11 | C2 | C5 | 179.5° | 180.0° |
| C9 | C11 | C2 | C3 | 179.9° | 180.0° |
| C11 | C9 | N8 | C7 | 0.1° | 0.9° |
| C9 | C11 | C5 | N6 | 0.6° | 0.0° |
| C9 | C11 | C5 | S4 | 179.8° | 179.8° |
| C11 | C9 | N8 | H5 | 179.9° | 179.8° |
| N8 | C9 | C11 | C2 | 180.0° | 179.4° |
| N8 | C9 | C11 | C5 | 0.4° | 0.6° |
| C9 | N8 | C7 | H5 | 180.0° | 179.3° |
| C9 | N8 | C7 | N6 | 0.3° | 0.7° |
| C9 | N8 | C7 | H1 | 179.7° | 179.4° |
| C11 | C2 | C3 | C12 | 179.0° | 180.0° |
| C11 | C2 | C3 | S4 | 0.0° | 0.2° |
| C2 | C11 | C5 | N6 | 179.8° | 180.0° |
| C2 | C11 | C5 | S4 | 0.6° | 0.2° |
| C11 | C2 | C1 | H2 | 90.0° | 90.0° |
| C11 | C2 | C1 | H3 | 150.0° | 150.0° |
| C11 | C2 | C1 | H4 | 30.0° | 30.0° |
| C3 | C2 | C11 | C5 | 0.4° | 0.0° |
| C2 | C3 | C12 | S4 | 179.0° | 179.8° |
| C2 | C3 | C12 | O13 | 159.3° | 0.0° |
| C2 | C3 | S4 | C5 | 0.3° | 0.3° |
| C3 | C2 | C1 | H2 | 90.0° | 89.9° |
| C3 | C2 | C1 | H3 | 30.0° | 30.1° |
| C3 | C2 | C1 | H4 | 150.0° | 150.0° |
| C11 | C5 | S4 | C3 | 0.5° | 0.3° |
| C11 | C5 | N6 | S4 | 179.2° | 179.8° |
| C11 | C5 | N6 | C7 | 0.3° | 0.3° |
| N8 | C7 | N6 | C5 | 0.2° | 0.1° |
| N8 | C7 | N6 | H1 | 180.0° | 180.0° |
| C12 | C3 | S4 | C5 | 178.9° | 179.9° |
| C3 | C12 | N14 | H6 | 0.4° | 0.0° |
| S4 | C3 | C12 | O13 | 19.7° | 179.8° |
| C3 | S4 | C5 | N6 | 179.8° | 180.0° |
| O13 | C12 | N14 | H6 | 178.2° | 179.9° |
| C5 | N6 | C7 | H1 | 179.8° | 180.0° |
| S4 | C5 | N6 | C7 | 179.4° | 180.0° |
| N6 | C7 | N8 | H5 | 179.7° | 180.0° |
| H1 | C7 | N8 | H5 | 0.3° | 0.0° |
| H2 | C1 | H3 | H4 | 119.9° | 120.0° |
