WMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| C8 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.53Å | Aromatic |
| C7 | C15 | sing | 1.50Å | 1.54Å | |
| C6 | C5 | sing | 1.40Å | 1.47Å | Aromatic |
| C6 | C18 | sing | 1.51Å | 1.58Å | |
| C5 | C4 | sing | 1.51Å | 1.46Å | |
| C5 | N13 | doub | 1.31Å | 1.42Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.31Å | Aromatic |
| C12 | N11 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.39Å | Aromatic |
| C9 | N14 | sing | 1.40Å | 1.36Å | |
| C15 | C16 | sing | 1.52Å | 1.51Å | |
| C18 | S17 | sing | 1.81Å | 1.83Å | |
| C16 | C19 | sing | 1.53Å | 1.50Å | |
| C16 | C20 | sing | 1.53Å | 1.48Å | |
| C16 | S17 | sing | 1.82Å | 1.91Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| N10 | N11 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C12 | 117.9° | 120.5° |
| C7 | C8 | C9 | 137.7° | 132.9° |
| C8 | C7 | C6 | 118.0° | 117.3° |
| C8 | C7 | C15 | 120.6° | 115.5° |
| C12 | C8 | C9 | 104.4° | 106.5° |
| C8 | C12 | N13 | 128.4° | 119.4° |
| C8 | C12 | N11 | 109.3° | 106.8° |
| C8 | C9 | N10 | 107.2° | 107.4° |
| C8 | C9 | N14 | 123.6° | 126.3° |
| C6 | C7 | C15 | 121.4° | 127.1° |
| C7 | C6 | C5 | 114.9° | 119.1° |
| C7 | C6 | C18 | 121.5° | 125.6° |
| C7 | C15 | C16 | 118.4° | 113.5° |
| C7 | C15 | H151 | 107.2° | 108.6° |
| C7 | C15 | H152 | 107.2° | 108.6° |
| C5 | C6 | C18 | 123.5° | 115.2° |
| C6 | C5 | C4 | 115.3° | 118.6° |
| C6 | C5 | N13 | 124.6° | 122.9° |
| C6 | C18 | S17 | 109.2° | 110.4° |
| C6 | C18 | H181 | 109.5° | 109.4° |
| C6 | C18 | H182 | 109.5° | 109.4° |
| C4 | C5 | N13 | 120.1° | 118.6° |
| C5 | C4 | C3 | 115.4° | 109.4° |
| C5 | C4 | H41C | 108.0° | 109.5° |
| C5 | C4 | H42C | 108.0° | 109.4° |
| C5 | N13 | C12 | 116.1° | 120.7° |
| N13 | C12 | N11 | 122.2° | 133.7° |
| C12 | N11 | N10 | 110.6° | 109.2° |
| C12 | N11 | H11 | 124.7° | 125.4° |
| N10 | C9 | N14 | 129.2° | 126.3° |
| C9 | N10 | N11 | 108.5° | 110.0° |
| C9 | N14 | H141 | 109.5° | 120.0° |
| C9 | N14 | H142 | 109.5° | 119.9° |
| C15 | C16 | C19 | 105.6° | 109.8° |
| C15 | C16 | C20 | 106.4° | 109.8° |
| C15 | C16 | S17 | 113.3° | 107.7° |
| C16 | C15 | H151 | 107.2° | 108.7° |
| C16 | C15 | H152 | 107.2° | 108.7° |
| C18 | S17 | C16 | 93.1° | 100.8° |
| S17 | C18 | H181 | 109.5° | 109.3° |
| S17 | C18 | H182 | 109.5° | 109.3° |
| C19 | C16 | C20 | 107.9° | 109.8° |
| C19 | C16 | S17 | 115.7° | 109.8° |
| C16 | C19 | H191 | 109.5° | 109.4° |
| C16 | C19 | H192 | 109.5° | 109.5° |
| C16 | C19 | H193 | 109.5° | 109.5° |
| C20 | C16 | S17 | 107.4° | 109.8° |
| C16 | C20 | H201 | 109.5° | 109.5° |
| C16 | C20 | H202 | 109.5° | 109.5° |
| C16 | C20 | H203 | 109.5° | 109.4° |
| C1 | C2 | C3 | 106.2° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.4° | 109.4° |
| C1 | C2 | H21C | 110.3° | 109.4° |
| C1 | C2 | H22C | 110.3° | 109.4° |
| C4 | C3 | C2 | 103.7° | 109.4° |
| C3 | C4 | H41C | 108.0° | 109.5° |
| C3 | C4 | H42C | 108.0° | 109.5° |
| C4 | C3 | H31C | 110.9° | 109.5° |
| C4 | C3 | H32C | 110.9° | 109.5° |
| C3 | C2 | H21C | 110.3° | 109.5° |
| C3 | C2 | H22C | 110.3° | 109.5° |
| C2 | C3 | H31C | 110.9° | 109.5° |
| C2 | C3 | H32C | 110.9° | 109.5° |
| N10 | N11 | H11 | 124.7° | 125.4° |
| H151 | C15 | H152 | 109.5° | 108.5° |
| H181 | C18 | H182 | 109.5° | 109.1° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H141 | N14 | H142 | 109.5° | 120.0° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C12 | C9 | 179.1° | 179.7° |
| C8 | C7 | C6 | C15 | 179.1° | 178.9° |
| C8 | C7 | C6 | C5 | 1.2° | 1.2° |
| C8 | C7 | C6 | C18 | 179.0° | 177.6° |
| C7 | C8 | C12 | N13 | 0.5° | 0.0° |
| C7 | C8 | C12 | N11 | 177.2° | 180.0° |
| C7 | C8 | C9 | N10 | 177.4° | 180.0° |
| C7 | C8 | C9 | N14 | 0.0° | 0.0° |
| C8 | C7 | C15 | C16 | 180.0° | 159.3° |
| C8 | C7 | C15 | H151 | 58.8° | 79.6° |
| C8 | C7 | C15 | H152 | 58.7° | 38.2° |
| C12 | C8 | C7 | C6 | 1.5° | 0.8° |
| C12 | C8 | C7 | C15 | 179.4° | 178.2° |
| C8 | C12 | N13 | C5 | 2.7° | 0.5° |
| C8 | C12 | N13 | N11 | 177.4° | 180.0° |
| C12 | C8 | C9 | N10 | 1.4° | 0.3° |
| C12 | C8 | C9 | N14 | 178.8° | 179.7° |
| C8 | C12 | N11 | N10 | 1.7° | 0.2° |
| C8 | C12 | N11 | H11 | 178.3° | 179.9° |
| C9 | C8 | C7 | C6 | 177.2° | 179.5° |
| C9 | C8 | C7 | C15 | 1.9° | 1.4° |
| C9 | C8 | C12 | N13 | 179.6° | 179.7° |
| C9 | C8 | C12 | N11 | 1.9° | 0.3° |
| C8 | C9 | N10 | N14 | 177.3° | 180.0° |
| C8 | C9 | N10 | N11 | 0.4° | 0.2° |
| C8 | C9 | N14 | H141 | 176.9° | 9.0° |
| C8 | C9 | N14 | H142 | 63.1° | 171.0° |
| C7 | C6 | C5 | C18 | 179.9° | 179.0° |
| C7 | C6 | C5 | C4 | 179.5° | 179.1° |
| C7 | C6 | C5 | N13 | 1.1° | 0.9° |
| C6 | C7 | C15 | C16 | 0.9° | 21.7° |
| C7 | C6 | C18 | S17 | 39.5° | 20.0° |
| C6 | C7 | C15 | H151 | 120.3° | 99.3° |
| C6 | C7 | C15 | H152 | 122.2° | 142.8° |
| C7 | C6 | C18 | H181 | 159.5° | 100.3° |
| C7 | C6 | C18 | H182 | 80.4° | 140.3° |
| C15 | C7 | C6 | C5 | 179.7° | 177.7° |
| C15 | C7 | C6 | C18 | 0.1° | 3.4° |
| C7 | C15 | C16 | H151 | 121.3° | 121.0° |
| C7 | C15 | C16 | H152 | 121.3° | 121.0° |
| C7 | C15 | C16 | C19 | 90.7° | 172.2° |
| C7 | C15 | C16 | C20 | 154.8° | 66.9° |
| C7 | C15 | C16 | S17 | 36.9° | 52.7° |
| C7 | C15 | H151 | H152 | 116.0° | 117.9° |
| C6 | C5 | C4 | N13 | 179.4° | 180.0° |
| C6 | C5 | N13 | C12 | 2.9° | 0.0° |
| C5 | C6 | C18 | S17 | 140.3° | 161.1° |
| C6 | C5 | C4 | C3 | 141.8° | 90.8° |
| C5 | C6 | C18 | H181 | 20.4° | 78.6° |
| C5 | C6 | C18 | H182 | 99.7° | 40.8° |
| C6 | C5 | C4 | H41C | 97.3° | 29.2° |
| C6 | C5 | C4 | H42C | 21.0° | 149.2° |
| C18 | C6 | C5 | C4 | 0.6° | 1.9° |
| C18 | C6 | C5 | N13 | 178.8° | 178.1° |
| C6 | C18 | S17 | H181 | 120.0° | 120.4° |
| C6 | C18 | S17 | H182 | 120.0° | 120.3° |
| C6 | C18 | S17 | C16 | 63.4° | 46.0° |
| C6 | C18 | H181 | H182 | 120.1° | 119.6° |
| C4 | C5 | N13 | C12 | 177.7° | 180.0° |
| C5 | C4 | C3 | H41C | 120.9° | 120.0° |
| C5 | C4 | C3 | H42C | 120.9° | 120.0° |
| C5 | C4 | C3 | C2 | 146.3° | 180.0° |
| C5 | C4 | H41C | H42C | 117.3° | 120.0° |
| C5 | C4 | C3 | H31C | 27.2° | 60.0° |
| C5 | C4 | C3 | H32C | 94.6° | 60.0° |
| C5 | N13 | C12 | N11 | 174.8° | 179.6° |
| N13 | C5 | C4 | C3 | 37.6° | 89.2° |
| N13 | C5 | C4 | H41C | 83.2° | 150.9° |
| N13 | C5 | C4 | H42C | 158.5° | 30.8° |
| N13 | C12 | N11 | N10 | 179.6° | 179.8° |
| N13 | C12 | N11 | H11 | 0.4° | 0.1° |
| C12 | N11 | N10 | C9 | 0.8° | 0.0° |
| C12 | N11 | N10 | H11 | 180.0° | 179.9° |
| C9 | N10 | N11 | H11 | 179.2° | 179.9° |
| N10 | C9 | N14 | H141 | 0.0° | 171.0° |
| N10 | C9 | N14 | H142 | 120.0° | 9.0° |
| N14 | C9 | N10 | N11 | 177.7° | 179.8° |
| C9 | N14 | H141 | H142 | 120.0° | 180.0° |
| C15 | C16 | S17 | C18 | 65.7° | 63.4° |
| C15 | C16 | C19 | C20 | 113.5° | 120.9° |
| C15 | C16 | C19 | S17 | 126.2° | 118.3° |
| C15 | C16 | C20 | S17 | 121.7° | 118.3° |
| C16 | C15 | H151 | H152 | 116.0° | 118.1° |
| C15 | C16 | C19 | H191 | 180.0° | 60.0° |
| C15 | C16 | C19 | H192 | 60.0° | 179.9° |
| C15 | C16 | C19 | H193 | 60.0° | 60.0° |
| C15 | C16 | C20 | H201 | 180.0° | 60.0° |
| C15 | C16 | C20 | H202 | 60.0° | 180.0° |
| C15 | C16 | C20 | H203 | 60.0° | 60.1° |
| C18 | S17 | C16 | C19 | 56.4° | 177.0° |
| C18 | S17 | C16 | C20 | 177.0° | 56.1° |
| S17 | C18 | H181 | H182 | 120.1° | 119.4° |
| C19 | C16 | C20 | S17 | 125.4° | 120.9° |
| C19 | C16 | C15 | H151 | 30.6° | 51.2° |
| C19 | C16 | C15 | H152 | 148.0° | 66.8° |
| C16 | C19 | H191 | H192 | 120.0° | 120.0° |
| C16 | C19 | H191 | H193 | 120.0° | 120.0° |
| C16 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | C16 | C20 | H201 | 67.1° | 179.2° |
| C19 | C16 | C20 | H202 | 52.9° | 59.1° |
| C19 | C16 | C20 | H203 | 172.9° | 60.8° |
| C20 | C16 | C15 | H151 | 84.0° | 172.1° |
| C20 | C16 | C15 | H152 | 33.5° | 54.1° |
| C20 | C16 | C19 | H191 | 66.5° | 60.8° |
| C20 | C16 | C19 | H192 | 173.4° | 59.2° |
| C20 | C16 | C19 | H193 | 53.5° | 179.1° |
| C16 | C20 | H201 | H202 | 120.0° | 120.0° |
| C16 | C20 | H201 | H203 | 120.0° | 120.0° |
| C16 | C20 | H202 | H203 | 120.0° | 119.9° |
| S17 | C16 | C15 | H151 | 158.2° | 68.3° |
| S17 | C16 | C15 | H152 | 84.3° | 173.7° |
| C16 | S17 | C18 | H181 | 176.6° | 74.4° |
| C16 | S17 | C18 | H182 | 56.5° | 166.3° |
| S17 | C16 | C19 | H191 | 53.8° | 178.3° |
| S17 | C16 | C19 | H192 | 66.2° | 61.7° |
| S17 | C16 | C19 | H193 | 173.8° | 58.3° |
| S17 | C16 | C20 | H201 | 58.3° | 58.3° |
| S17 | C16 | C20 | H202 | 178.3° | 61.7° |
| S17 | C16 | C20 | H203 | 61.7° | 178.4° |
| C1 | C2 | C3 | C4 | 165.9° | 180.0° |
| C1 | C2 | C3 | H21C | 119.5° | 120.0° |
| C1 | C2 | C3 | H22C | 119.5° | 120.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 119.9° | 120.0° |
| C1 | C2 | H21C | H22C | 121.5° | 120.0° |
| C1 | C2 | C3 | H31C | 46.8° | 60.0° |
| C1 | C2 | C3 | H32C | 75.0° | 60.0° |
| C4 | C3 | C2 | H31C | 119.1° | 120.0° |
| C4 | C3 | C2 | H32C | 119.1° | 120.0° |
| C3 | C4 | H41C | H42C | 117.3° | 120.0° |
| C4 | C3 | C2 | H21C | 46.4° | 60.0° |
| C4 | C3 | C2 | H22C | 74.6° | 60.0° |
| C4 | C3 | H31C | H32C | 122.7° | 120.0° |
| C2 | C3 | C4 | H41C | 92.9° | 60.0° |
| C2 | C3 | C4 | H42C | 25.4° | 60.0° |
| C3 | C2 | C1 | H11C | 180.0° | 180.0° |
| C3 | C2 | C1 | H12C | 60.0° | 60.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C3 | C2 | H21C | H22C | 121.5° | 120.1° |
| C2 | C3 | H31C | H32C | 122.6° | 120.0° |
| H41C | C4 | C3 | H31C | 148.0° | 180.0° |
| H41C | C4 | C3 | H32C | 26.2° | 60.0° |
| H42C | C4 | C3 | H31C | 93.7° | 60.0° |
| H42C | C4 | C3 | H32C | 144.5° | 180.0° |
| H191 | C19 | H192 | H193 | 119.9° | 120.0° |
| H201 | C20 | H202 | H203 | 119.9° | 120.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H11C | C1 | C2 | H21C | 60.5° | 60.0° |
| H11C | C1 | C2 | H22C | 60.5° | 60.0° |
| H12C | C1 | C2 | H21C | 59.5° | 60.0° |
| H12C | C1 | C2 | H22C | 179.5° | 180.0° |
| H13C | C1 | C2 | H21C | 179.5° | 180.0° |
| H13C | C1 | C2 | H22C | 59.5° | 60.0° |
| H21C | C2 | C3 | H31C | 72.7° | 59.9° |
| H21C | C2 | C3 | H32C | 165.5° | 180.0° |
| H22C | C2 | C3 | H31C | 166.3° | 180.0° |
| H22C | C2 | C3 | H32C | 44.5° | 59.9° |
