90S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N9 | C4 | doub | 1.31Å | 1.30Å | Aromatic |
| N9 | N7 | sing | 1.28Å | 1.27Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N7 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | O11 | doub | 1.22Å | 1.21Å | |
| C10 | N12 | sing | 1.35Å | 1.36Å | |
| N12 | C16 | sing | 1.47Å | 1.48Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.54Å | 1.55Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C15 | N17 | sing | 1.47Å | 1.48Å | |
| N17 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| N17 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| N21 | C20 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | BR2 | sing | 1.89Å | 1.87Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 111.2° | 109.5° |
| C3 | C2 | C1 | 107.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C3 | C2 | H17 | 108.8° | 109.5° |
| C4 | N9 | N7 | 111.6° | 110.9° |
| N9 | C4 | C2 | 122.8° | 126.0° |
| N9 | C4 | C5 | 107.5° | 107.9° |
| N9 | N7 | C6 | 110.0° | 109.6° |
| N9 | N7 | H8 | 125.0° | 125.2° |
| C4 | C2 | C1 | 111.2° | 109.5° |
| C2 | C4 | C5 | 129.8° | 126.1° |
| C4 | C2 | H17 | 109.1° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H17 | 108.9° | 109.4° |
| C4 | C5 | C6 | 105.0° | 105.4° |
| C4 | C5 | H3 | 127.5° | 127.3° |
| N7 | C6 | C5 | 105.9° | 106.2° |
| N7 | C6 | C10 | 122.4° | 126.9° |
| C6 | N7 | H8 | 125.0° | 125.2° |
| C5 | C6 | C10 | 131.6° | 126.9° |
| C6 | C5 | H3 | 127.5° | 127.3° |
| C6 | C10 | O11 | 113.7° | 120.0° |
| C6 | C10 | N12 | 130.8° | 120.0° |
| O11 | C10 | N12 | 115.4° | 120.0° |
| C10 | N12 | C16 | 133.1° | 125.7° |
| C10 | N12 | C13 | 120.0° | 125.6° |
| C16 | N12 | C13 | 106.9° | 108.7° |
| N12 | C16 | C15 | 105.4° | 107.3° |
| N12 | C16 | H14 | 110.5° | 109.8° |
| N12 | C16 | H15 | 110.5° | 110.0° |
| N12 | C13 | C14 | 106.9° | 104.8° |
| N12 | C13 | H4 | 110.1° | 110.4° |
| N12 | C13 | H5 | 110.1° | 110.4° |
| C16 | C15 | C14 | 101.4° | 103.0° |
| C16 | C15 | N17 | 114.6° | 110.7° |
| C16 | C15 | H13 | 110.1° | 110.9° |
| C15 | C16 | H14 | 110.5° | 109.9° |
| C15 | C16 | H15 | 110.5° | 109.9° |
| C13 | C14 | C15 | 99.0° | 101.5° |
| C13 | C14 | H1 | 112.0° | 111.0° |
| C13 | C14 | H2 | 112.0° | 111.0° |
| C14 | C13 | H4 | 110.1° | 110.4° |
| C14 | C13 | H5 | 110.1° | 110.3° |
| C14 | C15 | N17 | 108.9° | 110.7° |
| C15 | C14 | H1 | 112.0° | 111.0° |
| C15 | C14 | H2 | 112.0° | 111.0° |
| C14 | C15 | H13 | 110.4° | 110.7° |
| C15 | N17 | C18 | 128.8° | 126.1° |
| C15 | N17 | N21 | 124.7° | 126.0° |
| N17 | C15 | H13 | 111.1° | 110.6° |
| C18 | N17 | N21 | 106.5° | 107.9° |
| N17 | C18 | C19 | 109.6° | 107.8° |
| N17 | C18 | H16 | 125.2° | 126.1° |
| N17 | N21 | C20 | 107.9° | 108.2° |
| C18 | C19 | C20 | 105.7° | 107.9° |
| C18 | C19 | BR2 | 128.9° | 126.1° |
| C19 | C18 | H16 | 125.2° | 126.1° |
| N21 | C20 | C19 | 110.3° | 108.2° |
| N21 | C20 | H18 | 124.8° | 125.9° |
| C20 | C19 | BR2 | 125.4° | 126.0° |
| C19 | C20 | H18 | 124.8° | 125.9° |
| H1 | C14 | H2 | 109.5° | 110.9° |
| H4 | C13 | H5 | 109.4° | 110.3° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H9 | 109.4° | 109.4° |
| H7 | C3 | H9 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | N9 | 63.3° | 95.3° |
| C3 | C2 | C4 | C1 | 119.8° | 120.0° |
| C3 | C2 | C4 | H17 | 120.0° | 120.0° |
| C3 | C2 | C1 | H17 | 117.8° | 120.0° |
| C3 | C2 | C4 | C5 | 117.0° | 85.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C2 | C3 | H6 | H9 | 120.0° | 120.0° |
| C2 | C3 | H7 | H9 | 120.0° | 120.0° |
| C3 | C2 | C1 | H10 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 59.9° |
| N9 | C4 | C2 | C5 | 179.6° | 179.7° |
| N9 | C4 | C2 | C1 | 176.8° | 144.7° |
| C4 | N9 | N7 | C6 | 0.6° | 0.4° |
| N9 | C4 | C5 | C6 | 0.3° | 0.2° |
| N9 | C4 | C5 | H3 | 179.7° | 179.8° |
| N9 | C4 | C2 | H17 | 56.7° | 24.8° |
| C4 | N9 | N7 | H8 | 179.4° | 179.8° |
| N7 | N9 | C4 | C2 | 179.5° | 179.8° |
| N7 | N9 | C4 | C5 | 0.2° | 0.4° |
| N9 | N7 | C6 | H8 | 180.0° | 179.7° |
| N9 | N7 | C6 | C5 | 0.8° | 0.3° |
| N9 | N7 | C6 | C10 | 178.4° | 179.8° |
| C4 | C2 | C1 | H17 | 120.2° | 120.0° |
| C2 | C4 | C5 | C6 | 180.0° | 180.0° |
| C2 | C4 | C5 | H3 | 0.0° | 0.0° |
| C4 | C2 | C3 | H6 | 180.0° | 60.0° |
| C4 | C2 | C3 | H7 | 60.0° | 180.0° |
| C4 | C2 | C3 | H9 | 60.0° | 60.0° |
| C4 | C2 | C1 | H10 | 58.0° | 60.0° |
| C4 | C2 | C1 | H11 | 62.0° | 59.9° |
| C4 | C2 | C1 | H12 | 178.0° | 180.0° |
| C1 | C2 | C4 | C5 | 2.8° | 35.0° |
| C1 | C2 | C3 | H6 | 58.0° | 60.0° |
| C1 | C2 | C3 | H7 | 62.0° | 60.0° |
| C1 | C2 | C3 | H9 | 178.0° | 180.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C4 | C5 | C6 | N7 | 0.6° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C10 | 178.0° | 180.0° |
| C5 | C4 | C2 | H17 | 122.9° | 155.0° |
| N7 | C6 | C5 | C10 | 177.3° | 180.0° |
| N7 | C6 | C10 | O11 | 25.6° | 174.5° |
| N7 | C6 | C10 | N12 | 154.6° | 5.5° |
| N7 | C6 | C5 | H3 | 179.4° | 180.0° |
| C5 | C6 | C10 | O11 | 151.3° | 5.5° |
| C5 | C6 | C10 | N12 | 28.4° | 174.4° |
| C5 | C6 | N7 | H8 | 179.2° | 180.0° |
| C6 | C10 | O11 | N12 | 179.8° | 180.0° |
| C6 | C10 | N12 | C16 | 1.9° | 5.0° |
| C6 | C10 | N12 | C13 | 179.5° | 174.9° |
| C10 | C6 | C5 | H3 | 2.0° | 0.0° |
| C10 | C6 | N7 | H8 | 1.6° | 0.1° |
| O11 | C10 | N12 | C16 | 178.4° | 175.0° |
| O11 | C10 | N12 | C13 | 0.3° | 5.1° |
| C10 | N12 | C16 | C13 | 178.8° | 179.9° |
| C10 | N12 | C16 | C15 | 172.2° | 179.0° |
| C10 | N12 | C13 | C14 | 159.4° | 155.9° |
| C10 | N12 | C13 | H4 | 81.0° | 85.2° |
| C10 | N12 | C13 | H5 | 39.8° | 37.1° |
| C10 | N12 | C16 | H14 | 68.4° | 59.6° |
| C10 | N12 | C16 | H15 | 52.9° | 61.5° |
| N12 | C16 | C15 | H14 | 119.3° | 119.4° |
| N12 | C16 | C15 | H15 | 119.4° | 119.5° |
| C16 | N12 | C13 | C14 | 19.6° | 24.2° |
| N12 | C16 | C15 | C14 | 33.7° | 22.2° |
| N12 | C16 | C15 | N17 | 83.4° | 140.5° |
| C16 | N12 | C13 | H4 | 100.0° | 94.7° |
| C16 | N12 | C13 | H5 | 139.2° | 143.0° |
| N12 | C16 | C15 | H13 | 150.5° | 96.3° |
| N12 | C16 | H14 | H15 | 121.9° | 121.1° |
| C13 | N12 | C16 | C15 | 8.9° | 1.1° |
| N12 | C13 | C14 | H4 | 119.6° | 118.9° |
| N12 | C13 | C14 | H5 | 119.6° | 118.9° |
| N12 | C13 | C14 | C15 | 40.0° | 37.0° |
| N12 | C13 | C14 | H1 | 158.2° | 81.0° |
| N12 | C13 | C14 | H2 | 78.3° | 155.1° |
| N12 | C13 | H4 | H5 | 121.2° | 122.3° |
| C13 | N12 | C16 | H14 | 110.4° | 120.5° |
| C13 | N12 | C16 | H15 | 128.3° | 118.4° |
| C16 | C15 | C14 | C13 | 43.4° | 35.5° |
| C16 | C15 | C14 | N17 | 121.1° | 118.3° |
| C16 | C15 | C14 | H13 | 116.6° | 118.6° |
| C16 | C15 | N17 | H13 | 125.6° | 123.3° |
| C16 | C15 | N17 | C18 | 7.7° | 28.5° |
| C16 | C15 | N17 | N21 | 170.7° | 151.0° |
| C16 | C15 | C14 | H1 | 161.6° | 82.5° |
| C16 | C15 | C14 | H2 | 74.9° | 153.6° |
| C15 | C16 | H14 | H15 | 121.9° | 121.1° |
| C13 | C14 | C15 | H1 | 118.2° | 118.1° |
| C13 | C14 | C15 | H2 | 118.3° | 118.1° |
| C13 | C14 | C15 | N17 | 77.7° | 153.9° |
| C13 | C14 | H1 | H2 | 124.9° | 123.9° |
| C14 | C13 | H4 | H5 | 121.2° | 122.2° |
| C13 | C14 | C15 | H13 | 160.0° | 83.1° |
| C14 | C15 | N17 | H13 | 121.8° | 123.1° |
| C14 | C15 | N17 | C18 | 104.9° | 85.0° |
| C14 | C15 | N17 | N21 | 76.6° | 95.5° |
| C15 | C14 | H1 | H2 | 124.9° | 123.9° |
| C15 | C14 | C13 | H4 | 79.6° | 81.9° |
| C15 | C14 | C13 | H5 | 159.6° | 156.0° |
| C14 | C15 | C16 | H14 | 85.7° | 97.2° |
| C14 | C15 | C16 | H15 | 153.0° | 141.7° |
| C15 | N17 | C18 | N21 | 178.6° | 179.6° |
| C15 | N17 | C18 | C19 | 178.2° | 180.0° |
| C15 | N17 | N21 | C20 | 178.3° | 180.0° |
| N17 | C15 | C14 | H1 | 40.5° | 35.8° |
| N17 | C15 | C14 | H2 | 164.0° | 88.0° |
| N17 | C15 | C16 | H14 | 157.3° | 21.2° |
| N17 | C15 | C16 | H15 | 36.0° | 99.9° |
| C15 | N17 | C18 | H16 | 1.8° | 0.3° |
| N17 | C18 | C19 | H16 | 180.0° | 179.7° |
| C18 | N17 | N21 | C20 | 0.4° | 0.5° |
| N17 | C18 | C19 | C20 | 0.3° | 0.3° |
| N17 | C18 | C19 | BR2 | 178.8° | 179.7° |
| C18 | N17 | C15 | H13 | 133.3° | 151.8° |
| N21 | N17 | C18 | C19 | 0.5° | 0.5° |
| N17 | N21 | C20 | C19 | 0.2° | 0.3° |
| N21 | N17 | C15 | H13 | 45.2° | 27.6° |
| N21 | N17 | C18 | H16 | 179.6° | 179.8° |
| N17 | N21 | C20 | H18 | 179.8° | 179.6° |
| C18 | C19 | C20 | N21 | 0.0° | 0.0° |
| C18 | C19 | C20 | BR2 | 178.5° | 180.0° |
| C18 | C19 | C20 | H18 | 180.0° | 179.9° |
| N21 | C20 | C19 | H18 | 180.0° | 179.9° |
| N21 | C20 | C19 | BR2 | 178.6° | 180.0° |
| C20 | C19 | C18 | H16 | 179.7° | 180.0° |
| BR2 | C19 | C18 | H16 | 1.2° | 0.0° |
| BR2 | C19 | C20 | H18 | 1.4° | 0.1° |
| H1 | C14 | C13 | H4 | 38.6° | 160.1° |
| H1 | C14 | C13 | H5 | 82.1° | 37.9° |
| H1 | C14 | C15 | H13 | 81.7° | 158.9° |
| H2 | C14 | C13 | H4 | 162.1° | 36.2° |
| H2 | C14 | C13 | H5 | 41.3° | 86.0° |
| H2 | C14 | C15 | H13 | 41.8° | 35.0° |
| H6 | C3 | H7 | H9 | 120.0° | 120.0° |
| H6 | C3 | C2 | H17 | 59.8° | 180.0° |
| H7 | C3 | C2 | H17 | 179.8° | 60.0° |
| H9 | C3 | C2 | H17 | 60.2° | 60.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H17 | 62.3° | 180.0° |
| H11 | C1 | C2 | H17 | 177.7° | 60.0° |
| H12 | C1 | C2 | H17 | 57.8° | 60.1° |
| H13 | C15 | C16 | H14 | 31.2° | 144.4° |
| H13 | C15 | C16 | H15 | 90.1° | 23.3° |
