EDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N21 | sing | 1.47Å | 1.45Å | |
| N21 | C25 | sing | 1.46Å | 1.45Å | |
| N21 | C1 | sing | 1.39Å | 1.45Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | S17 | sing | 1.76Å | 1.84Å | |
| C5 | N4 | sing | 1.32Å | 1.45Å | Aromatic |
| S17 | C29 | sing | 1.81Å | 1.82Å | |
| S17 | O27 | doub | 1.42Å | 1.66Å | |
| S17 | O19 | doub | 1.42Å | 1.68Å | |
| N4 | C3 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C13 | sing | 1.48Å | 1.54Å | |
| C13 | C15 | doub | 1.33Å | 1.32Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H15A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N21 | C25 | 119.8° | 120.0° |
| C23 | N21 | C1 | 121.4° | 119.9° |
| N21 | C23 | H23 | 109.5° | 109.4° |
| N21 | C23 | H23A | 109.5° | 109.5° |
| N21 | C23 | H23B | 109.4° | 109.4° |
| C25 | N21 | C1 | 118.2° | 120.0° |
| N21 | C25 | H25 | 109.5° | 109.5° |
| N21 | C25 | H25A | 109.5° | 109.5° |
| N21 | C25 | H25B | 109.5° | 109.4° |
| N21 | C1 | C2 | 116.8° | 120.5° |
| N21 | C1 | N6 | 121.8° | 120.5° |
| C2 | C1 | N6 | 121.4° | 119.0° |
| C1 | C2 | C3 | 120.0° | 118.2° |
| C1 | C2 | H2 | 120.0° | 120.9° |
| C1 | N6 | C5 | 119.3° | 121.0° |
| C2 | C3 | N4 | 118.4° | 119.0° |
| C2 | C3 | C13 | 120.1° | 120.5° |
| C3 | C2 | H2 | 120.0° | 120.9° |
| N6 | C5 | S17 | 121.1° | 119.0° |
| N6 | C5 | N4 | 118.7° | 122.0° |
| S17 | C5 | N4 | 120.2° | 119.0° |
| C5 | S17 | C29 | 108.2° | 104.5° |
| C5 | S17 | O27 | 108.2° | 104.3° |
| C5 | S17 | O19 | 112.0° | 104.3° |
| C5 | N4 | C3 | 122.1° | 120.9° |
| C29 | S17 | O27 | 109.5° | 110.6° |
| C29 | S17 | O19 | 108.1° | 110.5° |
| S17 | C29 | H29 | 109.5° | 109.5° |
| S17 | C29 | H29A | 109.4° | 109.5° |
| S17 | C29 | H29B | 109.5° | 109.5° |
| O27 | S17 | O19 | 110.8° | 121.0° |
| N4 | C3 | C13 | 121.5° | 120.5° |
| C3 | C13 | C15 | 120.7° | 120.0° |
| C3 | C13 | H13 | 119.6° | 119.9° |
| C15 | C13 | H13 | 119.6° | 120.0° |
| C13 | C15 | H15 | 120.0° | 120.0° |
| C13 | C15 | H15A | 120.0° | 120.0° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.4° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.5° |
| H15 | C15 | H15A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | N21 | C25 | C1 | 171.9° | 180.0° |
| C23 | N21 | C1 | C2 | 141.7° | 5.0° |
| C23 | N21 | C1 | N6 | 37.7° | 175.3° |
| N21 | C23 | H23 | H23A | 120.0° | 120.0° |
| N21 | C23 | H23 | H23B | 120.0° | 119.9° |
| N21 | C23 | H23A | H23B | 120.0° | 120.0° |
| C23 | N21 | C25 | H25 | 180.0° | 0.1° |
| C23 | N21 | C25 | H25A | 60.0° | 120.0° |
| C23 | N21 | C25 | H25B | 60.0° | 120.0° |
| C25 | N21 | C1 | C2 | 30.1° | 175.0° |
| C25 | N21 | C1 | N6 | 150.5° | 4.7° |
| C25 | N21 | C23 | H23 | 180.0° | 90.0° |
| C25 | N21 | C23 | H23A | 60.0° | 150.0° |
| C25 | N21 | C23 | H23B | 60.0° | 29.9° |
| N21 | C25 | H25 | H25A | 120.0° | 120.1° |
| N21 | C25 | H25 | H25B | 120.0° | 120.0° |
| N21 | C25 | H25A | H25B | 120.0° | 119.9° |
| N21 | C1 | C2 | N6 | 179.4° | 179.7° |
| N21 | C1 | C2 | C3 | 179.0° | 180.0° |
| N21 | C1 | N6 | C5 | 179.8° | 179.9° |
| C1 | N21 | C23 | H23 | 8.3° | 90.1° |
| C1 | N21 | C23 | H23A | 128.3° | 30.0° |
| C1 | N21 | C23 | H23B | 111.7° | 150.0° |
| C1 | N21 | C25 | H25 | 8.0° | 180.0° |
| C1 | N21 | C25 | H25A | 111.9° | 59.9° |
| C1 | N21 | C25 | H25B | 128.1° | 60.0° |
| N21 | C1 | C2 | H2 | 0.9° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | N6 | C5 | 0.4° | 0.2° |
| C1 | C2 | C3 | N4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C13 | 178.9° | 179.9° |
| N6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C1 | N6 | C5 | S17 | 178.6° | 180.0° |
| C1 | N6 | C5 | N4 | 1.0° | 0.1° |
| N6 | C1 | C2 | H2 | 179.7° | 179.8° |
| C2 | C3 | N4 | C5 | 0.1° | 0.3° |
| C2 | C3 | N4 | C13 | 179.4° | 179.9° |
| C2 | C3 | C13 | C15 | 133.5° | 180.0° |
| C2 | C3 | C13 | H13 | 46.5° | 0.1° |
| N6 | C5 | S17 | N4 | 177.5° | 179.9° |
| N6 | C5 | S17 | C29 | 55.3° | 90.0° |
| N6 | C5 | S17 | O27 | 173.9° | 153.9° |
| N6 | C5 | S17 | O19 | 63.7° | 26.1° |
| N6 | C5 | N4 | C3 | 0.9° | 0.3° |
| C5 | S17 | C29 | O27 | 117.7° | 111.7° |
| C5 | S17 | C29 | O19 | 121.4° | 111.6° |
| C5 | S17 | O27 | O19 | 123.1° | 116.7° |
| S17 | C5 | N4 | C3 | 178.5° | 179.8° |
| C5 | S17 | C29 | H29 | 180.0° | 60.0° |
| C5 | S17 | C29 | H29A | 60.0° | 180.0° |
| C5 | S17 | C29 | H29B | 60.0° | 60.0° |
| N4 | C5 | S17 | C29 | 122.2° | 90.0° |
| N4 | C5 | S17 | O27 | 3.6° | 26.1° |
| N4 | C5 | S17 | O19 | 118.7° | 154.0° |
| C5 | N4 | C3 | C13 | 179.5° | 179.8° |
| C29 | S17 | O27 | O19 | 119.2° | 131.5° |
| S17 | C29 | H29 | H29A | 120.0° | 120.1° |
| S17 | C29 | H29 | H29B | 120.0° | 120.0° |
| S17 | C29 | H29A | H29B | 120.0° | 120.0° |
| O27 | S17 | C29 | H29 | 62.2° | 51.7° |
| O27 | S17 | C29 | H29A | 177.7° | 68.4° |
| O27 | S17 | C29 | H29B | 57.7° | 171.6° |
| O19 | S17 | C29 | H29 | 58.6° | 171.6° |
| O19 | S17 | C29 | H29A | 61.4° | 68.4° |
| O19 | S17 | C29 | H29B | 178.5° | 51.6° |
| N4 | C3 | C13 | C15 | 45.8° | 0.1° |
| N4 | C3 | C2 | H2 | 179.5° | 180.0° |
| N4 | C3 | C13 | H13 | 134.1° | 180.0° |
| C3 | C13 | C15 | H13 | 180.0° | 179.9° |
| C13 | C3 | C2 | H2 | 1.1° | 0.1° |
| C3 | C13 | C15 | H15 | 180.0° | 180.0° |
| C3 | C13 | C15 | H15A | 0.0° | 0.1° |
| C13 | C15 | H15 | H15A | 180.0° | 179.9° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| H13 | C13 | C15 | H15 | 0.0° | 0.1° |
| H13 | C13 | C15 | H15A | 180.0° | 180.0° |
