DJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | N18 | sing | 1.42Å | 1.40Å | |
| N18 | C16 | sing | 1.35Å | 1.44Å | |
| C16 | O17 | doub | 1.21Å | 1.18Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | S14 | sing | 1.81Å | 1.82Å | |
| S14 | C13 | sing | 1.76Å | 1.84Å | |
| C13 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N09 | sing | 1.36Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| N12 | C11 | sing | 1.34Å | 1.32Å | Aromatic |
| C04 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | N09 | sing | 1.40Å | 1.33Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| N09 | C10 | sing | 1.38Å | 1.32Å | Aromatic |
| C02 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | N18 | C16 | 120.8° | 120.0° |
| O19 | N18 | H14 | 119.6° | 120.0° |
| N18 | O19 | H15 | 109.5° | 114.0° |
| N18 | C16 | O17 | 119.6° | 120.0° |
| N18 | C16 | C15 | 117.5° | 119.9° |
| C16 | N18 | H14 | 119.6° | 120.0° |
| O17 | C16 | C15 | 122.9° | 120.1° |
| C16 | C15 | S14 | 111.3° | 109.4° |
| C16 | C15 | H12 | 109.0° | 109.5° |
| C16 | C15 | H13 | 109.0° | 109.5° |
| C15 | S14 | C13 | 107.1° | 100.0° |
| S14 | C15 | H12 | 109.0° | 109.5° |
| S14 | C15 | H13 | 109.0° | 109.4° |
| S14 | C13 | N12 | 123.7° | 125.8° |
| S14 | C13 | N09 | 126.9° | 125.8° |
| N12 | C13 | N09 | 109.4° | 108.3° |
| C13 | N12 | C11 | 107.8° | 109.4° |
| C13 | N09 | C07 | 128.6° | 126.5° |
| C13 | N09 | C10 | 107.3° | 106.9° |
| C05 | C04 | C06 | 119.9° | 119.9° |
| C05 | C04 | C03 | 120.0° | 120.0° |
| C04 | C05 | H5 | 109.5° | 109.5° |
| C04 | C05 | H6 | 109.5° | 109.5° |
| C04 | C05 | H7 | 109.4° | 109.5° |
| N12 | C11 | C10 | 107.5° | 108.4° |
| N12 | C11 | H11 | 126.2° | 125.8° |
| C06 | C04 | C03 | 120.1° | 120.1° |
| C04 | C06 | C07 | 120.4° | 119.9° |
| C04 | C06 | H8 | 119.8° | 120.0° |
| C04 | C03 | C02 | 119.9° | 120.1° |
| C04 | C03 | H4 | 120.1° | 119.9° |
| C06 | C07 | N09 | 122.1° | 120.1° |
| C06 | C07 | C08 | 119.0° | 119.9° |
| C07 | C06 | H8 | 119.8° | 120.0° |
| N09 | C07 | C08 | 118.8° | 120.1° |
| C07 | N09 | C10 | 124.0° | 126.6° |
| C07 | C08 | C02 | 120.4° | 119.9° |
| C07 | C08 | H9 | 119.8° | 120.0° |
| C03 | C02 | C08 | 120.1° | 120.1° |
| C03 | C02 | C01 | 119.5° | 120.0° |
| C02 | C03 | H4 | 120.0° | 119.9° |
| N09 | C10 | C11 | 107.9° | 107.0° |
| N09 | C10 | H10 | 126.1° | 126.5° |
| C08 | C02 | C01 | 120.4° | 120.0° |
| C02 | C08 | H9 | 119.8° | 120.1° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C11 | C10 | H10 | 126.0° | 126.6° |
| C10 | C11 | H11 | 126.2° | 125.8° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H5 | C05 | H6 | 109.4° | 109.5° |
| H5 | C05 | H7 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | N18 | C16 | H14 | 180.0° | 180.0° |
| O19 | N18 | C16 | O17 | 0.3° | 0.0° |
| O19 | N18 | C16 | C15 | 179.0° | 180.0° |
| N18 | C16 | O17 | C15 | 178.6° | 180.0° |
| N18 | C16 | C15 | S14 | 147.3° | 180.0° |
| N18 | C16 | C15 | H12 | 92.4° | 60.0° |
| N18 | C16 | C15 | H13 | 27.0° | 60.0° |
| C16 | N18 | O19 | H15 | 0.1° | 180.0° |
| O17 | C16 | C15 | S14 | 34.0° | 0.0° |
| O17 | C16 | C15 | H12 | 86.3° | 120.0° |
| O17 | C16 | C15 | H13 | 154.3° | 120.0° |
| O17 | C16 | N18 | H14 | 179.7° | 180.0° |
| C16 | C15 | S14 | H12 | 120.3° | 120.0° |
| C16 | C15 | S14 | H13 | 120.3° | 120.0° |
| C16 | C15 | S14 | C13 | 105.3° | 180.0° |
| C16 | C15 | H12 | H13 | 119.1° | 120.1° |
| C15 | C16 | N18 | H14 | 1.0° | 0.0° |
| C15 | S14 | C13 | N12 | 110.1° | 0.0° |
| C15 | S14 | C13 | N09 | 70.0° | 180.0° |
| S14 | C15 | H12 | H13 | 119.2° | 120.0° |
| S14 | C13 | N12 | N09 | 179.9° | 180.0° |
| S14 | C13 | N12 | C11 | 180.0° | 179.9° |
| S14 | C13 | N09 | C07 | 0.9° | 0.1° |
| S14 | C13 | N09 | C10 | 179.2° | 179.9° |
| C13 | S14 | C15 | H12 | 15.0° | 60.0° |
| C13 | S14 | C15 | H13 | 134.5° | 60.0° |
| N12 | C13 | N09 | C07 | 179.2° | 179.8° |
| N12 | C13 | N09 | C10 | 0.9° | 0.2° |
| C13 | N12 | C11 | C10 | 0.7° | 0.2° |
| C13 | N12 | C11 | H11 | 179.2° | 179.8° |
| N09 | C13 | N12 | C11 | 0.1° | 0.0° |
| C13 | N09 | C07 | C06 | 43.8° | 130.0° |
| C13 | N09 | C07 | C10 | 178.0° | 180.0° |
| C13 | N09 | C07 | C08 | 138.3° | 50.0° |
| C13 | N09 | C10 | C11 | 1.4° | 0.3° |
| C13 | N09 | C10 | H10 | 178.6° | 179.9° |
| C05 | C04 | C06 | C03 | 179.6° | 180.0° |
| C05 | C04 | C06 | C07 | 179.2° | 180.0° |
| C05 | C04 | C03 | C02 | 179.8° | 179.9° |
| C05 | C04 | C03 | H4 | 0.2° | 0.0° |
| C04 | C05 | H5 | H6 | 120.0° | 120.0° |
| C04 | C05 | H5 | H7 | 120.0° | 120.0° |
| C04 | C05 | H6 | H7 | 120.0° | 120.0° |
| C05 | C04 | C06 | H8 | 0.7° | 0.0° |
| N12 | C11 | C10 | N09 | 1.3° | 0.3° |
| N12 | C11 | C10 | H11 | 180.0° | 180.0° |
| N12 | C11 | C10 | H10 | 178.7° | 179.9° |
| C04 | C06 | C07 | H8 | 180.0° | 179.9° |
| C04 | C06 | C07 | N09 | 179.4° | 180.0° |
| C04 | C06 | C07 | C08 | 1.6° | 0.0° |
| C06 | C04 | C03 | C02 | 0.2° | 0.0° |
| C06 | C04 | C03 | H4 | 179.8° | 180.0° |
| C06 | C04 | C05 | H5 | 89.8° | 90.0° |
| C06 | C04 | C05 | H6 | 150.2° | 150.0° |
| C06 | C04 | C05 | H7 | 30.2° | 30.0° |
| C03 | C04 | C06 | C07 | 1.2° | 0.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C08 | 0.3° | 0.0° |
| C04 | C03 | C02 | C01 | 179.7° | 179.7° |
| C03 | C04 | C05 | H5 | 89.8° | 90.0° |
| C03 | C04 | C05 | H6 | 30.2° | 30.0° |
| C03 | C04 | C05 | H7 | 150.2° | 150.0° |
| C03 | C04 | C06 | H8 | 178.8° | 180.0° |
| C06 | C07 | N09 | C08 | 177.9° | 180.0° |
| C06 | C07 | N09 | C10 | 138.2° | 50.0° |
| C06 | C07 | C08 | C02 | 1.0° | 0.0° |
| C06 | C07 | C08 | H9 | 179.0° | 179.7° |
| N09 | C07 | C08 | C02 | 178.9° | 180.0° |
| C07 | N09 | C10 | C11 | 179.7° | 179.7° |
| N09 | C07 | C06 | H8 | 0.6° | 0.1° |
| N09 | C07 | C08 | H9 | 1.1° | 0.3° |
| C07 | N09 | C10 | H10 | 0.2° | 0.1° |
| C07 | C08 | C02 | C03 | 0.1° | 0.0° |
| C08 | C07 | N09 | C10 | 39.7° | 130.0° |
| C07 | C08 | C02 | H9 | 180.0° | 179.7° |
| C07 | C08 | C02 | C01 | 179.3° | 179.7° |
| C08 | C07 | C06 | H8 | 178.4° | 179.9° |
| C03 | C02 | C08 | C01 | 179.4° | 179.7° |
| C03 | C02 | C01 | H1 | 90.3° | 89.7° |
| C03 | C02 | C01 | H2 | 149.7° | 30.3° |
| C03 | C02 | C01 | H3 | 29.7° | 150.3° |
| C03 | C02 | C08 | H9 | 179.9° | 179.7° |
| N09 | C10 | C11 | H10 | 180.0° | 179.8° |
| N09 | C10 | C11 | H11 | 178.7° | 179.8° |
| C08 | C02 | C01 | H1 | 90.3° | 90.0° |
| C08 | C02 | C01 | H2 | 29.7° | 150.0° |
| C08 | C02 | C01 | H3 | 149.7° | 30.0° |
| C08 | C02 | C03 | H4 | 179.7° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.3° | 0.3° |
| C01 | C02 | C08 | H9 | 0.7° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C05 | H6 | H7 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 1.4° | 0.0° |
| H14 | N18 | O19 | H15 | 179.9° | 0.0° |
