X56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | N6 | sing | 1.29Å | 1.36Å | Aromatic |
| N7 | N4 | doub | 1.29Å | 1.29Å | Aromatic |
| N6 | C12 | doub | 1.31Å | 1.31Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
| N3 | C10 | sing | 1.46Å | 1.45Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| O4 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C2 | sing | 1.47Å | 1.43Å | |
| S1 | C1 | sing | 1.82Å | 1.79Å | |
| S1 | C6 | sing | 1.82Å | 1.81Å | |
| C2 | C1 | sing | 1.52Å | 1.59Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C1 | N1 | sing | 1.49Å | 1.46Å | |
| C6 | C5 | sing | 1.49Å | 1.51Å | |
| C3 | N1 | sing | 1.33Å | 1.36Å | |
| C3 | O1 | doub | 1.21Å | 1.20Å | |
| N1 | C4 | sing | 1.40Å | 1.38Å | |
| C5 | C4 | doub | 1.33Å | 1.35Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C4 | C8 | sing | 1.47Å | 1.52Å | |
| C7 | S2 | sing | 1.81Å | 1.82Å | |
| S2 | C11 | sing | 1.76Å | 1.74Å | |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| C11 | S3 | sing | 1.76Å | 1.72Å | Aromatic |
| C11 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
| C13 | S3 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | N8 | doub | 1.29Å | 1.29Å | Aromatic |
| C8 | O3 | doub | 1.21Å | 1.22Å | |
| C8 | O2 | sing | 1.35Å | 1.22Å | |
| N8 | N5 | sing | 1.26Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | N7 | N4 | 110.3° | 109.4° |
| N7 | N6 | C12 | 105.6° | 107.9° |
| N7 | N4 | N3 | 106.6° | 108.8° |
| N6 | C12 | N3 | 109.2° | 106.7° |
| N6 | C12 | H12 | 125.4° | 126.6° |
| N4 | N3 | C12 | 108.2° | 107.1° |
| N4 | N3 | C10 | 121.7° | 126.4° |
| C12 | N3 | C10 | 130.1° | 126.4° |
| N3 | C12 | H12 | 125.4° | 126.7° |
| N3 | C10 | C9 | 111.3° | 109.4° |
| N3 | C10 | H9 | 109.0° | 109.4° |
| N3 | C10 | H10 | 109.0° | 109.5° |
| C10 | C9 | O4 | 121.6° | 120.0° |
| C10 | C9 | N2 | 115.8° | 120.0° |
| C9 | C10 | H9 | 109.0° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| O4 | C9 | N2 | 122.6° | 120.0° |
| C9 | N2 | C2 | 122.0° | 120.0° |
| C9 | N2 | H8 | 119.0° | 120.0° |
| N2 | C2 | C1 | 118.7° | 114.3° |
| N2 | C2 | C3 | 115.4° | 114.4° |
| N2 | C2 | H2 | 112.6° | 113.4° |
| C2 | N2 | H8 | 119.0° | 120.0° |
| C1 | S1 | C6 | 92.9° | 100.7° |
| S1 | C1 | C2 | 117.8° | 115.6° |
| S1 | C1 | N1 | 108.0° | 106.0° |
| S1 | C1 | H1 | 111.9° | 113.6° |
| S1 | C6 | C5 | 115.6° | 112.3° |
| S1 | C6 | H4 | 107.9° | 108.9° |
| S1 | C6 | H5 | 107.9° | 109.0° |
| C1 | C2 | C3 | 86.1° | 82.5° |
| C2 | C1 | N1 | 84.1° | 89.3° |
| C2 | C1 | H1 | 114.9° | 114.9° |
| C1 | C2 | H2 | 110.3° | 114.4° |
| C2 | C3 | N1 | 89.5° | 95.9° |
| C2 | C3 | O1 | 137.2° | 132.0° |
| C3 | C2 | H2 | 111.0° | 114.4° |
| C1 | N1 | C3 | 98.6° | 90.2° |
| C1 | N1 | C4 | 127.0° | 127.4° |
| N1 | C1 | H1 | 117.3° | 114.7° |
| C6 | C5 | C4 | 124.6° | 128.1° |
| C6 | C5 | C7 | 113.3° | 116.0° |
| C5 | C6 | H4 | 107.9° | 108.9° |
| C5 | C6 | H5 | 107.9° | 108.9° |
| N1 | C3 | O1 | 133.2° | 132.0° |
| C3 | N1 | C4 | 134.3° | 141.9° |
| N1 | C4 | C5 | 117.2° | 119.9° |
| N1 | C4 | C8 | 119.8° | 120.1° |
| C4 | C5 | C7 | 122.0° | 115.9° |
| C5 | C4 | C8 | 123.0° | 120.0° |
| C5 | C7 | S2 | 110.0° | 109.4° |
| C5 | C7 | H6 | 109.3° | 109.4° |
| C5 | C7 | H7 | 109.3° | 109.5° |
| C4 | C8 | O3 | 116.9° | 120.0° |
| C4 | C8 | O2 | 116.8° | 120.0° |
| C7 | S2 | C11 | 100.3° | 100.0° |
| S2 | C7 | H6 | 109.4° | 109.5° |
| S2 | C7 | H7 | 109.3° | 109.5° |
| S2 | C11 | S3 | 121.0° | 126.2° |
| S2 | C11 | N5 | 124.9° | 126.1° |
| C14 | C13 | S3 | 122.8° | 126.0° |
| C14 | C13 | N8 | 123.5° | 126.1° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| S3 | C11 | N5 | 114.1° | 107.7° |
| C11 | S3 | C13 | 86.5° | 88.9° |
| C11 | N5 | N8 | 111.4° | 117.6° |
| S3 | C13 | N8 | 113.7° | 107.9° |
| C13 | N8 | N5 | 112.8° | 118.0° |
| O3 | C8 | O2 | 126.3° | 120.0° |
| C8 | O2 | H3 | 109.5° | 116.9° |
| H4 | C6 | H5 | 109.5° | 108.8° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | N7 | N4 | N3 | 0.1° | 0.2° |
| N7 | N6 | C12 | N3 | 0.2° | 0.2° |
| N7 | N6 | C12 | H12 | 179.8° | 179.9° |
| N4 | N7 | N6 | C12 | 0.1° | 0.0° |
| N7 | N4 | N3 | C12 | 0.2° | 0.3° |
| N7 | N4 | N3 | C10 | 179.9° | 180.0° |
| N6 | C12 | N3 | N4 | 0.2° | 0.3° |
| N6 | C12 | N3 | H12 | 180.0° | 179.9° |
| N6 | C12 | N3 | C10 | 179.9° | 180.0° |
| N4 | N3 | C12 | C10 | 179.7° | 179.7° |
| N4 | N3 | C10 | C9 | 96.5° | 55.3° |
| N4 | N3 | C10 | H9 | 143.2° | 175.3° |
| N4 | N3 | C10 | H10 | 23.8° | 64.6° |
| N4 | N3 | C12 | H12 | 179.8° | 179.8° |
| C12 | N3 | C10 | C9 | 83.9° | 125.0° |
| C12 | N3 | C10 | H9 | 36.4° | 5.0° |
| C12 | N3 | C10 | H10 | 155.8° | 115.0° |
| N3 | C10 | C9 | H9 | 120.3° | 120.0° |
| N3 | C10 | C9 | H10 | 120.3° | 120.0° |
| N3 | C10 | C9 | O4 | 13.8° | 0.0° |
| N3 | C10 | C9 | N2 | 166.4° | 179.9° |
| N3 | C10 | H9 | H10 | 119.2° | 120.0° |
| C10 | N3 | C12 | H12 | 0.1° | 0.0° |
| C10 | C9 | O4 | N2 | 179.8° | 179.9° |
| C10 | C9 | N2 | C2 | 1.3° | 180.0° |
| C10 | C9 | N2 | H8 | 178.7° | 0.1° |
| C9 | C10 | H9 | H10 | 119.1° | 120.0° |
| O4 | C9 | N2 | C2 | 178.5° | 0.1° |
| O4 | C9 | N2 | H8 | 1.5° | 180.0° |
| O4 | C9 | C10 | H9 | 134.1° | 120.0° |
| O4 | C9 | C10 | H10 | 106.5° | 120.0° |
| C9 | N2 | C2 | H8 | 180.0° | 179.9° |
| C9 | N2 | C2 | C1 | 108.3° | 155.0° |
| C9 | N2 | C2 | C3 | 151.6° | 112.2° |
| C9 | N2 | C2 | H2 | 22.8° | 21.4° |
| N2 | C9 | C10 | H9 | 46.1° | 60.1° |
| N2 | C9 | C10 | H10 | 73.3° | 60.0° |
| N2 | C2 | C1 | S1 | 0.8° | 4.0° |
| N2 | C2 | C1 | C3 | 117.0° | 113.4° |
| N2 | C2 | C1 | H2 | 132.1° | 133.2° |
| N2 | C2 | C3 | H2 | 129.6° | 133.2° |
| N2 | C2 | C1 | N1 | 108.1° | 103.5° |
| N2 | C2 | C3 | N1 | 110.6° | 102.1° |
| N2 | C2 | C3 | O1 | 66.7° | 77.8° |
| N2 | C2 | C1 | H1 | 134.5° | 139.5° |
| S1 | C1 | C2 | N1 | 107.3° | 107.5° |
| S1 | C1 | C2 | H1 | 135.3° | 135.4° |
| S1 | C1 | C2 | C3 | 116.1° | 117.5° |
| S1 | C1 | N1 | H1 | 127.6° | 126.3° |
| C1 | S1 | C6 | C5 | 47.7° | 43.2° |
| S1 | C1 | N1 | C3 | 127.5° | 127.7° |
| S1 | C1 | N1 | C4 | 49.9° | 45.2° |
| S1 | C1 | C2 | H2 | 132.9° | 129.1° |
| C1 | S1 | C6 | H4 | 73.2° | 77.5° |
| C1 | S1 | C6 | H5 | 168.6° | 163.9° |
| C6 | S1 | C1 | C2 | 152.9° | 148.7° |
| C6 | S1 | C1 | N1 | 60.1° | 51.7° |
| S1 | C6 | C5 | H4 | 120.9° | 120.7° |
| S1 | C6 | C5 | H5 | 120.9° | 120.8° |
| S1 | C6 | C5 | C4 | 15.9° | 21.1° |
| S1 | C6 | C5 | C7 | 164.3° | 158.8° |
| C6 | S1 | C1 | H1 | 70.6° | 75.2° |
| S1 | C6 | H4 | H5 | 117.2° | 118.7° |
| C1 | C2 | C3 | H2 | 110.3° | 113.5° |
| C2 | C1 | N1 | H1 | 115.1° | 117.3° |
| C1 | C2 | C3 | N1 | 9.5° | 11.2° |
| C1 | C2 | C3 | O1 | 173.3° | 168.8° |
| C2 | C1 | N1 | C4 | 167.2° | 161.7° |
| C1 | C2 | N2 | H8 | 71.7° | 25.0° |
| C2 | C3 | N1 | O1 | 177.5° | 179.9° |
| C2 | C3 | N1 | C4 | 166.6° | 159.5° |
| C3 | C2 | C1 | H1 | 108.6° | 107.1° |
| C3 | C2 | N2 | H8 | 28.4° | 67.7° |
| C1 | N1 | C3 | C4 | 177.0° | 170.9° |
| C1 | N1 | C3 | O1 | 172.1° | 168.7° |
| C1 | N1 | C4 | C5 | 7.3° | 17.2° |
| C1 | N1 | C4 | C8 | 174.9° | 162.7° |
| N1 | C1 | C2 | H2 | 119.8° | 123.4° |
| C6 | C5 | C4 | N1 | 11.7° | 2.3° |
| C6 | C5 | C4 | C7 | 179.8° | 179.9° |
| C6 | C5 | C4 | C8 | 165.9° | 177.6° |
| C6 | C5 | C7 | S2 | 71.8° | 77.9° |
| C5 | C6 | H4 | H5 | 117.2° | 118.6° |
| C6 | C5 | C7 | H6 | 168.1° | 42.0° |
| C6 | C5 | C7 | H7 | 48.3° | 162.1° |
| C3 | N1 | C4 | C5 | 169.0° | 151.3° |
| C3 | N1 | C4 | C8 | 8.7° | 28.8° |
| C3 | N1 | C1 | H1 | 104.9° | 106.0° |
| N1 | C3 | C2 | H2 | 119.8° | 124.7° |
| O1 | C3 | N1 | C4 | 10.8° | 20.4° |
| O1 | C3 | C2 | H2 | 63.0° | 55.4° |
| N1 | C4 | C5 | C8 | 177.7° | 179.9° |
| N1 | C4 | C5 | C7 | 168.1° | 177.6° |
| N1 | C4 | C8 | O3 | 57.0° | 87.0° |
| N1 | C4 | C8 | O2 | 119.8° | 92.9° |
| C4 | N1 | C1 | H1 | 77.7° | 81.0° |
| C4 | C5 | C7 | S2 | 108.4° | 102.2° |
| C5 | C4 | C8 | O3 | 125.4° | 92.9° |
| C5 | C4 | C8 | O2 | 57.8° | 87.2° |
| C4 | C5 | C6 | H4 | 105.1° | 99.6° |
| C4 | C5 | C6 | H5 | 136.8° | 141.9° |
| C4 | C5 | C7 | H6 | 11.7° | 137.9° |
| C4 | C5 | C7 | H7 | 131.5° | 17.9° |
| C7 | C5 | C4 | C8 | 14.3° | 2.5° |
| C5 | C7 | S2 | H6 | 120.1° | 119.9° |
| C5 | C7 | S2 | H7 | 120.1° | 120.0° |
| C5 | C7 | S2 | C11 | 152.0° | 180.0° |
| C7 | C5 | C6 | H4 | 74.7° | 80.5° |
| C7 | C5 | C6 | H5 | 43.5° | 38.0° |
| C5 | C7 | H6 | H7 | 119.7° | 120.0° |
| C4 | C8 | O3 | O2 | 176.5° | 180.0° |
| C4 | C8 | O2 | H3 | 176.5° | 179.9° |
| C7 | S2 | C11 | S3 | 162.7° | 180.0° |
| C7 | S2 | C11 | N5 | 16.8° | 0.3° |
| S2 | C7 | H6 | H7 | 119.7° | 120.1° |
| S2 | C11 | S3 | N5 | 179.5° | 179.7° |
| S2 | C11 | S3 | C13 | 168.0° | 179.7° |
| S2 | C11 | N5 | N8 | 168.5° | 179.8° |
| C11 | S2 | C7 | H6 | 87.9° | 60.1° |
| C11 | S2 | C7 | H7 | 31.9° | 60.0° |
| C14 | C13 | S3 | C11 | 171.2° | 180.0° |
| C14 | C13 | S3 | N8 | 179.5° | 179.9° |
| C14 | C13 | N8 | N5 | 175.2° | 180.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.1° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C11 | S3 | C13 | N8 | 9.3° | 0.0° |
| S3 | C11 | N5 | N8 | 11.0° | 0.0° |
| N5 | C11 | S3 | C13 | 11.5° | 0.0° |
| C11 | N5 | N8 | C13 | 3.6° | 0.0° |
| S3 | C13 | N8 | N5 | 5.3° | 0.0° |
| S3 | C13 | C14 | H14 | 0.0° | 90.0° |
| S3 | C13 | C14 | H15 | 120.0° | 150.0° |
| S3 | C13 | C14 | H16 | 120.0° | 30.0° |
| N8 | C13 | C14 | H14 | 179.5° | 90.0° |
| N8 | C13 | C14 | H15 | 59.4° | 30.1° |
| N8 | C13 | C14 | H16 | 60.5° | 150.0° |
| O3 | C8 | O2 | H3 | 0.0° | 0.0° |
| H1 | C1 | C2 | H2 | 2.4° | 6.3° |
| H2 | C2 | N2 | H8 | 157.2° | 158.7° |
| H14 | C14 | H15 | H16 | 120.0° | 119.9° |
