27A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.51Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | N3 | sing | 1.46Å | 1.28Å | |
| C13 | N5 | sing | 1.35Å | 1.32Å | |
| C13 | S1 | doub | 1.71Å | 1.69Å | |
| C13 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | N3 | doub | 1.24Å | 1.26Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.0° |
| C1 | C2 | C3 | 122.7° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 118.6° | 120.0° |
| C1 | C6 | C5 | 119.3° | 120.1° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| C1 | C6 | H6 | 120.4° | 119.9° |
| C2 | C3 | C4 | 116.4° | 119.8° |
| C2 | C3 | N1 | 117.2° | 120.1° |
| C3 | C2 | H2 | 118.6° | 120.0° |
| C4 | C3 | N1 | 126.3° | 120.1° |
| C3 | C4 | C5 | 117.7° | 119.9° |
| C3 | C4 | C12 | 128.1° | 120.0° |
| C3 | N1 | C7 | 118.9° | 111.0° |
| C3 | N1 | C10 | 123.3° | 111.0° |
| C5 | C4 | C12 | 113.9° | 120.0° |
| C4 | C5 | C6 | 123.0° | 120.1° |
| C4 | C5 | H5 | 118.5° | 120.0° |
| C4 | C12 | N3 | 143.7° | 109.5° |
| C4 | C12 | H12 | 99.3° | 109.5° |
| C4 | C12 | H12A | 92.2° | 109.4° |
| C6 | C5 | H5 | 118.5° | 119.9° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C8 | C7 | N1 | 109.3° | 109.4° |
| C7 | C8 | N2 | 104.6° | 109.4° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H7A | 109.5° | 109.5° |
| C7 | C8 | H8 | 111.1° | 109.5° |
| C7 | C8 | H8A | 112.2° | 109.5° |
| C7 | N1 | C10 | 117.8° | 110.9° |
| N1 | C7 | H7 | 109.6° | 109.5° |
| N1 | C7 | H7A | 109.6° | 109.5° |
| C8 | N2 | C9 | 121.1° | 110.9° |
| C8 | N2 | C11 | 119.2° | 111.0° |
| N2 | C8 | H8 | 111.2° | 109.5° |
| N2 | C8 | H8A | 112.2° | 109.5° |
| C10 | C9 | N2 | 108.8° | 109.3° |
| C9 | C10 | N1 | 108.2° | 109.3° |
| C10 | C9 | H9 | 109.7° | 109.5° |
| C10 | C9 | H9A | 109.8° | 109.5° |
| C9 | C10 | H10 | 109.9° | 109.5° |
| C9 | C10 | H10A | 110.2° | 109.5° |
| C9 | N2 | C11 | 119.7° | 111.0° |
| N2 | C9 | H9 | 109.7° | 109.5° |
| N2 | C9 | H9A | 109.8° | 109.5° |
| N1 | C10 | H10 | 109.9° | 109.5° |
| N1 | C10 | H10A | 110.1° | 109.5° |
| N2 | C11 | H11 | 109.5° | 109.5° |
| N2 | C11 | H11A | 109.5° | 109.5° |
| N2 | C11 | H11B | 109.4° | 109.5° |
| C12 | N3 | N4 | 143.0° | 120.0° |
| N3 | C12 | H12 | 99.3° | 109.5° |
| N3 | C12 | H12A | 92.1° | 109.5° |
| N5 | C13 | S1 | 120.7° | 120.0° |
| N5 | C13 | N4 | 121.7° | 120.0° |
| C13 | N5 | HN5 | 106.7° | 120.0° |
| C13 | N5 | HN5A | 126.7° | 120.0° |
| S1 | C13 | N4 | 117.5° | 120.0° |
| C13 | N4 | N3 | 134.6° | 120.0° |
| H7 | C7 | H7A | 109.3° | 109.5° |
| H8 | C8 | H8A | 105.8° | 109.5° |
| H9 | C9 | H9A | 109.0° | 109.6° |
| H10 | C10 | H10A | 108.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12 | C12 | H12A | 141.8° | 109.4° |
| HN5 | N5 | HN5A | 126.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C1 | C2 | C3 | N1 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C2 | C1 | C6 | H6 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C2 | C3 | C4 | N1 | 178.3° | 179.9° |
| C2 | C3 | C4 | C5 | 3.0° | 0.0° |
| C2 | C3 | C4 | C12 | 176.4° | 180.0° |
| C2 | C3 | N1 | C7 | 23.4° | 60.0° |
| C2 | C3 | N1 | C10 | 155.9° | 63.9° |
| C3 | C2 | C1 | H1 | 179.1° | 179.7° |
| C3 | C4 | C5 | C12 | 174.4° | 180.0° |
| C3 | C4 | C5 | C6 | 3.0° | 0.0° |
| C4 | C3 | N1 | C7 | 154.9° | 120.0° |
| C4 | C3 | N1 | C10 | 25.9° | 116.2° |
| C3 | C4 | C12 | N3 | 75.2° | 80.0° |
| C4 | C3 | C2 | H2 | 178.9° | 180.0° |
| C3 | C4 | C5 | H5 | 177.0° | 180.0° |
| C3 | C4 | C12 | H12 | 44.8° | 160.0° |
| C3 | C4 | C12 | H12A | 171.8° | 40.0° |
| N1 | C3 | C4 | C5 | 178.8° | 180.0° |
| N1 | C3 | C4 | C12 | 5.3° | 0.0° |
| C3 | N1 | C7 | C8 | 134.6° | 176.8° |
| C3 | N1 | C7 | C10 | 179.3° | 123.9° |
| C3 | N1 | C10 | C9 | 164.9° | 176.8° |
| N1 | C3 | C2 | H2 | 0.4° | 0.0° |
| C3 | N1 | C7 | H7 | 14.6° | 63.2° |
| C3 | N1 | C7 | H7A | 105.3° | 56.9° |
| C3 | N1 | C10 | H10 | 44.9° | 56.8° |
| C3 | N1 | C10 | H10A | 74.6° | 63.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C12 | N3 | 111.1° | 100.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C4 | C12 | H12 | 128.9° | 20.0° |
| C5 | C4 | C12 | H12A | 14.6° | 140.0° |
| C12 | C4 | C5 | C6 | 177.3° | 180.0° |
| C4 | C12 | N3 | H12 | 120.0° | 120.0° |
| C4 | C12 | N3 | H12A | 96.6° | 120.0° |
| C4 | C12 | N3 | N4 | 4.2° | 115.4° |
| C12 | C4 | C5 | H5 | 2.7° | 0.0° |
| C4 | C12 | H12 | H12A | 105.6° | 119.9° |
| C5 | C6 | C1 | H1 | 178.9° | 179.7° |
| C8 | C7 | N1 | H7 | 120.0° | 120.0° |
| C8 | C7 | N1 | H7A | 120.1° | 119.9° |
| C7 | C8 | N2 | H8 | 120.0° | 120.0° |
| C7 | C8 | N2 | H8A | 121.8° | 120.0° |
| C7 | C8 | N2 | C9 | 22.0° | 59.3° |
| C8 | C7 | N1 | C10 | 44.7° | 59.3° |
| C7 | C8 | N2 | C11 | 157.8° | 176.8° |
| C8 | C7 | H7 | H7A | 120.0° | 120.1° |
| C7 | C8 | H8 | H8A | 122.0° | 120.0° |
| N1 | C7 | C8 | N2 | 62.9° | 58.4° |
| C7 | N1 | C10 | C9 | 15.8° | 59.3° |
| N1 | C7 | H7 | H7A | 120.1° | 120.1° |
| N1 | C7 | C8 | H8 | 177.1° | 61.5° |
| N1 | C7 | C8 | H8A | 59.0° | 178.4° |
| C7 | N1 | C10 | H10 | 135.8° | 179.3° |
| C7 | N1 | C10 | H10A | 104.7° | 60.6° |
| C8 | N2 | C9 | C10 | 36.5° | 59.3° |
| C8 | N2 | C9 | C11 | 179.7° | 123.8° |
| N2 | C8 | C7 | H7 | 177.1° | 61.6° |
| N2 | C8 | C7 | H7A | 57.2° | 178.3° |
| N2 | C8 | H8 | H8A | 122.0° | 120.1° |
| C8 | N2 | C9 | H9 | 156.5° | 179.3° |
| C8 | N2 | C9 | H9A | 83.7° | 60.6° |
| C8 | N2 | C11 | H11 | 96.8° | 60.0° |
| C8 | N2 | C11 | H11A | 143.2° | 180.0° |
| C8 | N2 | C11 | H11B | 23.2° | 60.0° |
| C10 | C9 | N2 | H9 | 120.0° | 119.9° |
| C10 | C9 | N2 | H9A | 120.3° | 119.9° |
| C9 | C10 | N1 | H10 | 120.0° | 120.0° |
| C9 | C10 | N1 | H10A | 120.5° | 119.9° |
| C10 | C9 | N2 | C11 | 143.7° | 176.8° |
| C10 | C9 | H9 | H9A | 120.3° | 120.1° |
| C9 | C10 | H10 | H10A | 120.5° | 120.0° |
| N2 | C9 | C10 | N1 | 55.6° | 58.4° |
| C9 | N2 | C8 | H8 | 142.0° | 60.6° |
| C9 | N2 | C8 | H8A | 99.8° | 179.3° |
| N2 | C9 | H9 | H9A | 120.2° | 120.1° |
| N2 | C9 | C10 | H10 | 175.6° | 178.4° |
| N2 | C9 | C10 | H10A | 64.9° | 61.6° |
| C9 | N2 | C11 | H11 | 83.5° | 176.2° |
| C9 | N2 | C11 | H11A | 36.6° | 56.2° |
| C9 | N2 | C11 | H11B | 156.5° | 63.8° |
| C10 | N1 | C7 | H7 | 164.7° | 60.7° |
| C10 | N1 | C7 | H7A | 75.3° | 179.3° |
| N1 | C10 | C9 | H9 | 175.6° | 178.3° |
| N1 | C10 | C9 | H9A | 64.6° | 61.6° |
| N1 | C10 | H10 | H10A | 120.5° | 120.1° |
| C11 | N2 | C8 | H8 | 37.8° | 63.2° |
| C11 | N2 | C8 | H8A | 80.4° | 56.9° |
| C11 | N2 | C9 | H9 | 23.7° | 56.9° |
| C11 | N2 | C9 | H9A | 96.0° | 63.2° |
| N2 | C11 | H11 | H11A | 120.0° | 120.0° |
| N2 | C11 | H11 | H11B | 120.0° | 120.0° |
| N2 | C11 | H11A | H11B | 120.0° | 120.0° |
| C12 | N3 | N4 | C13 | 2.6° | 6.3° |
| N3 | C12 | H12 | H12A | 105.7° | 120.0° |
| N5 | C13 | S1 | N4 | 180.0° | 180.0° |
| N5 | C13 | N4 | N3 | 0.6° | 114.4° |
| C13 | N5 | HN5 | HN5A | 180.0° | 179.9° |
| S1 | C13 | N4 | N3 | 179.5° | 65.6° |
| S1 | C13 | N5 | HN5 | 0.0° | 0.1° |
| S1 | C13 | N5 | HN5A | 180.0° | 180.0° |
| N4 | C13 | N5 | HN5 | 180.0° | 180.0° |
| N4 | C13 | N5 | HN5A | 0.1° | 0.1° |
| N4 | N3 | C12 | H12 | 115.8° | 4.6° |
| N4 | N3 | C12 | H12A | 100.8° | 124.6° |
| H1 | C1 | C2 | H2 | 0.9° | 0.3° |
| H1 | C1 | C6 | H6 | 1.1° | 0.3° |
| H5 | C5 | C6 | H6 | 1.0° | 0.1° |
| H7 | C7 | C8 | H8 | 57.1° | 178.5° |
| H7 | C7 | C8 | H8A | 61.1° | 58.4° |
| H7A | C7 | C8 | H8 | 62.8° | 58.4° |
| H7A | C7 | C8 | H8A | 179.0° | 61.7° |
| H9 | C9 | C10 | H10 | 64.4° | 61.7° |
| H9 | C9 | C10 | H10A | 55.1° | 58.4° |
| H9A | C9 | C10 | H10 | 55.4° | 58.4° |
| H9A | C9 | C10 | H10A | 174.9° | 178.5° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
