NVM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.31Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C5 | N1 | sing | 1.39Å | 1.47Å | |
| C10 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.52Å | 1.53Å | |
| S1 | C11 | sing | 1.71Å | 1.71Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | N2 | sing | 1.34Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 115.4° | 119.5° |
| C4 | C5 | N1 | 115.5° | 120.6° |
| C5 | C4 | H1 | 122.3° | 120.5° |
| C4 | C5 | H2 | 122.2° | 119.7° |
| C4 | C3 | C2 | 116.6° | 109.7° |
| C3 | C4 | H1 | 122.3° | 120.1° |
| C4 | C3 | H15 | 107.7° | 109.5° |
| C4 | C3 | H16 | 107.7° | 109.4° |
| C5 | N1 | C6 | 116.7° | 118.2° |
| C5 | N1 | C8 | 125.9° | 120.9° |
| N1 | C5 | H2 | 122.2° | 119.7° |
| S1 | C10 | C9 | 109.3° | 108.8° |
| C10 | S1 | C11 | 88.3° | 91.1° |
| S1 | C10 | H7 | 125.3° | 125.6° |
| C10 | C9 | C8 | 125.8° | 123.2° |
| C10 | C9 | N2 | 115.1° | 113.7° |
| C9 | C10 | H7 | 125.4° | 125.6° |
| C3 | C2 | C7 | 112.2° | 111.0° |
| C3 | C2 | C1 | 112.1° | 109.2° |
| C3 | C2 | H14 | 106.9° | 109.1° |
| C2 | C3 | H15 | 107.7° | 109.6° |
| C2 | C3 | H16 | 107.7° | 109.1° |
| S1 | C11 | N2 | 115.2° | 110.6° |
| S1 | C11 | H12 | 122.4° | 124.7° |
| C6 | N1 | C8 | 117.3° | 120.9° |
| N1 | C6 | C7 | 114.7° | 110.0° |
| N1 | C6 | H3 | 108.1° | 109.4° |
| N1 | C6 | H4 | 108.1° | 109.4° |
| N1 | C8 | C9 | 127.3° | 120.0° |
| N1 | C8 | O1 | 117.3° | 120.0° |
| C6 | C7 | C2 | 115.1° | 112.8° |
| C7 | C6 | H3 | 108.1° | 109.4° |
| C7 | C6 | H4 | 108.2° | 109.3° |
| C6 | C7 | H5 | 108.0° | 108.8° |
| C6 | C7 | H6 | 108.0° | 108.8° |
| C7 | C2 | C1 | 111.2° | 109.2° |
| C2 | C7 | H5 | 108.0° | 108.8° |
| C2 | C7 | H6 | 108.0° | 108.8° |
| C7 | C2 | H14 | 107.0° | 109.1° |
| C8 | C9 | N2 | 119.1° | 123.1° |
| C9 | C8 | O1 | 115.3° | 119.9° |
| C9 | N2 | C11 | 108.4° | 115.7° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C1 | C2 | H14 | 107.1° | 109.2° |
| N2 | C11 | H12 | 122.4° | 124.7° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 108.7° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | N1 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 71.8° | 68.9° |
| C4 | C5 | N1 | C6 | 66.1° | 69.6° |
| C4 | C5 | N1 | C8 | 117.8° | 110.2° |
| C5 | C4 | C3 | H15 | 49.2° | 170.8° |
| C5 | C4 | C3 | H16 | 167.2° | 50.8° |
| C3 | C4 | C5 | N1 | 13.9° | 2.6° |
| C4 | C3 | C2 | H15 | 121.0° | 120.2° |
| C4 | C3 | C2 | H16 | 121.0° | 119.9° |
| C4 | C3 | C2 | C7 | 18.5° | 85.3° |
| C4 | C3 | C2 | C1 | 107.5° | 154.2° |
| C3 | C4 | C5 | H2 | 166.1° | 177.5° |
| C4 | C3 | C2 | H14 | 135.5° | 35.0° |
| C4 | C3 | H15 | H16 | 116.8° | 120.0° |
| C5 | N1 | C6 | C8 | 176.5° | 179.8° |
| C5 | N1 | C6 | C7 | 42.5° | 83.9° |
| C5 | N1 | C8 | C9 | 22.7° | 0.2° |
| C5 | N1 | C8 | O1 | 159.0° | 179.7° |
| N1 | C5 | C4 | H1 | 166.1° | 177.2° |
| C5 | N1 | C6 | H3 | 78.2° | 155.9° |
| C5 | N1 | C6 | H4 | 163.3° | 36.1° |
| S1 | C10 | C9 | H7 | 180.0° | 179.7° |
| S1 | C10 | C9 | C8 | 172.4° | 180.0° |
| S1 | C10 | C9 | N2 | 7.0° | 0.0° |
| C10 | S1 | C11 | N2 | 19.0° | 0.0° |
| C10 | S1 | C11 | H12 | 161.0° | 179.9° |
| C9 | C10 | S1 | C11 | 13.6° | 0.0° |
| C10 | C9 | C8 | N1 | 3.2° | 180.0° |
| C10 | C9 | C8 | N2 | 179.3° | 180.0° |
| C10 | C9 | C8 | O1 | 178.5° | 0.0° |
| C10 | C9 | N2 | C11 | 6.6° | 0.0° |
| C3 | C2 | C7 | C6 | 65.0° | 68.2° |
| C3 | C2 | C7 | C1 | 126.5° | 120.4° |
| C3 | C2 | C7 | H14 | 117.0° | 120.3° |
| C3 | C2 | C1 | H14 | 117.0° | 119.2° |
| C2 | C3 | C4 | H1 | 108.2° | 110.8° |
| C3 | C2 | C7 | H5 | 55.8° | 52.7° |
| C3 | C2 | C7 | H6 | 174.2° | 171.0° |
| C3 | C2 | C1 | H9 | 180.0° | 178.5° |
| C3 | C2 | C1 | H10 | 60.0° | 58.4° |
| C3 | C2 | C1 | H11 | 60.0° | 61.5° |
| C2 | C3 | H15 | H16 | 116.8° | 119.7° |
| S1 | C11 | N2 | C9 | 17.9° | 0.0° |
| S1 | C11 | N2 | H12 | 180.0° | 179.9° |
| C11 | S1 | C10 | H7 | 166.4° | 179.7° |
| N1 | C6 | C7 | H3 | 120.8° | 120.2° |
| N1 | C6 | C7 | H4 | 120.8° | 120.1° |
| N1 | C6 | C7 | C2 | 50.6° | 62.7° |
| C6 | N1 | C8 | C9 | 161.2° | 180.0° |
| C6 | N1 | C8 | O1 | 17.1° | 0.0° |
| C6 | N1 | C5 | H2 | 113.9° | 110.3° |
| N1 | C6 | H3 | H4 | 117.6° | 119.8° |
| N1 | C6 | C7 | H5 | 70.3° | 58.2° |
| N1 | C6 | C7 | H6 | 171.4° | 176.5° |
| C8 | N1 | C6 | C7 | 141.0° | 95.8° |
| N1 | C8 | C9 | O1 | 178.3° | 180.0° |
| N1 | C8 | C9 | N2 | 176.2° | 0.0° |
| C8 | N1 | C5 | H2 | 62.2° | 69.9° |
| C8 | N1 | C6 | H3 | 98.2° | 24.3° |
| C8 | N1 | C6 | H4 | 20.2° | 144.1° |
| C6 | C7 | C2 | H5 | 120.8° | 120.8° |
| C6 | C7 | C2 | H6 | 120.8° | 120.9° |
| C6 | C7 | C2 | C1 | 168.5° | 171.4° |
| C7 | C6 | H3 | H4 | 117.6° | 119.7° |
| C6 | C7 | H5 | H6 | 117.4° | 118.4° |
| C6 | C7 | C2 | H14 | 51.9° | 52.1° |
| C7 | C2 | C1 | H14 | 116.5° | 119.2° |
| C2 | C7 | C6 | H3 | 171.3° | 177.2° |
| C2 | C7 | C6 | H4 | 70.2° | 57.4° |
| C2 | C7 | H5 | H6 | 117.4° | 118.3° |
| C7 | C2 | C1 | H9 | 53.5° | 60.0° |
| C7 | C2 | C1 | H10 | 173.4° | 180.0° |
| C7 | C2 | C1 | H11 | 66.6° | 60.0° |
| C7 | C2 | C3 | H15 | 102.5° | 154.4° |
| C7 | C2 | C3 | H16 | 139.5° | 34.5° |
| C8 | C9 | N2 | C11 | 174.0° | 180.0° |
| C8 | C9 | C10 | H7 | 7.6° | 0.3° |
| N2 | C9 | C8 | O1 | 2.2° | 180.0° |
| N2 | C9 | C10 | H7 | 173.0° | 179.7° |
| C9 | N2 | C11 | H12 | 162.1° | 179.9° |
| C1 | C2 | C7 | H5 | 70.7° | 67.8° |
| C1 | C2 | C7 | H6 | 47.7° | 50.5° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H15 | 131.5° | 34.0° |
| C1 | C2 | C3 | H16 | 13.5° | 85.9° |
| H1 | C4 | C5 | H2 | 13.9° | 2.8° |
| H1 | C4 | C3 | H15 | 130.8° | 9.5° |
| H1 | C4 | C3 | H16 | 12.8° | 129.5° |
| H3 | C6 | C7 | H5 | 50.5° | 62.0° |
| H3 | C6 | C7 | H6 | 67.9° | 56.3° |
| H4 | C6 | C7 | H5 | 169.0° | 178.2° |
| H4 | C6 | C7 | H6 | 50.6° | 63.4° |
| H5 | C7 | C2 | H14 | 172.8° | 173.0° |
| H6 | C7 | C2 | H14 | 68.9° | 68.7° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H14 | 63.0° | 59.3° |
| H10 | C1 | C2 | H14 | 56.9° | 60.8° |
| H11 | C1 | C2 | H14 | 176.9° | 179.3° |
| H14 | C2 | C3 | H15 | 14.5° | 85.3° |
| H14 | C2 | C3 | H16 | 103.5° | 154.8° |
