WXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.36Å | 1.56Å | Aromatic |
| C1 | C11 | doub | 1.41Å | 1.54Å | Aromatic |
| C2 | C4 | doub | 1.40Å | 1.52Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C12 | doub | 1.41Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.47Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.30Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.49Å | |
| N6 | N7 | sing | 1.28Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.47Å | 1.46Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C9 | N18 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.42Å | 1.53Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.34Å | 1.29Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.43Å | Aromatic |
| C14 | N15 | sing | 1.33Å | 1.32Å | Aromatic |
| C14 | N17 | sing | 1.38Å | 1.35Å | |
| N15 | C16 | doub | 1.32Å | 1.39Å | Aromatic |
| N17 | C19 | sing | 1.46Å | 1.45Å | |
| N18 | C29 | sing | 1.46Å | 1.44Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | C24 | sing | 1.53Å | 1.58Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | N22 | sing | 1.47Å | 1.49Å | |
| N22 | C23 | sing | 1.47Å | 1.50Å | |
| N22 | S25 | sing | 1.66Å | 1.63Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| S25 | C26 | sing | 1.81Å | 1.77Å | |
| S25 | O27 | doub | 1.42Å | 1.44Å | |
| S25 | O28 | doub | 1.42Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 116.6° | 120.2° |
| C1 | C2 | C4 | 116.5° | 120.6° |
| C2 | C1 | H1 | 121.7° | 119.9° |
| C1 | C2 | H2 | 121.7° | 119.7° |
| C1 | C11 | C12 | 121.1° | 120.2° |
| C1 | C11 | C16 | 126.7° | 121.6° |
| C11 | C1 | H1 | 121.7° | 119.9° |
| C2 | C4 | C3 | 122.2° | 120.8° |
| C2 | C4 | C5 | 135.1° | 134.8° |
| C4 | C2 | H2 | 121.7° | 119.6° |
| C4 | C3 | N7 | 105.7° | 106.3° |
| C4 | C3 | C12 | 123.6° | 119.0° |
| C3 | C4 | C5 | 102.7° | 104.4° |
| N7 | C3 | C12 | 130.7° | 134.7° |
| C3 | N7 | N6 | 113.1° | 111.2° |
| C3 | N7 | C8 | 126.8° | 124.4° |
| C3 | C12 | C11 | 116.9° | 119.2° |
| C3 | C12 | N13 | 118.7° | 121.9° |
| C4 | C5 | N6 | 112.0° | 106.3° |
| C4 | C5 | C9 | 126.9° | 126.8° |
| N6 | C5 | C9 | 121.1° | 126.8° |
| C5 | N6 | N7 | 106.5° | 111.7° |
| C5 | C9 | O10 | 122.5° | 120.0° |
| C5 | C9 | N18 | 111.6° | 120.0° |
| N6 | N7 | C8 | 120.1° | 124.4° |
| N7 | C8 | H81C | 109.5° | 109.4° |
| N7 | C8 | H82C | 109.5° | 109.4° |
| N7 | C8 | H83C | 109.4° | 109.5° |
| O10 | C9 | N18 | 125.9° | 120.0° |
| C9 | N18 | C29 | 125.2° | 120.0° |
| C9 | N18 | H18 | 117.4° | 120.0° |
| C12 | C11 | C16 | 112.2° | 118.2° |
| C11 | C12 | N13 | 124.4° | 118.9° |
| C11 | C16 | N15 | 124.1° | 118.6° |
| C11 | C16 | H16 | 117.9° | 120.7° |
| C12 | N13 | C14 | 116.3° | 120.3° |
| N13 | C14 | N15 | 124.9° | 122.4° |
| N13 | C14 | N17 | 116.5° | 118.8° |
| N15 | C14 | N17 | 118.6° | 118.8° |
| C14 | N15 | C16 | 118.1° | 121.5° |
| C14 | N17 | C19 | 126.3° | 120.0° |
| C14 | N17 | H17 | 104.2° | 120.0° |
| N15 | C16 | H16 | 117.9° | 120.6° |
| N17 | C19 | C20 | 115.0° | 109.5° |
| N17 | C19 | C24 | 108.1° | 109.4° |
| C19 | N17 | H17 | 104.2° | 120.0° |
| N17 | C19 | H19 | 107.8° | 109.5° |
| C29 | N18 | H18 | 117.4° | 120.0° |
| N18 | C29 | H291 | 109.5° | 109.5° |
| N18 | C29 | H292 | 109.5° | 109.5° |
| N18 | C29 | H293 | 109.5° | 109.5° |
| C20 | C19 | C24 | 112.8° | 109.5° |
| C19 | C20 | C21 | 113.5° | 109.3° |
| C20 | C19 | H19 | 102.6° | 109.5° |
| C19 | C20 | H201 | 108.2° | 109.5° |
| C19 | C20 | H202 | 107.3° | 109.5° |
| C19 | C24 | C23 | 111.9° | 109.3° |
| C24 | C19 | H19 | 110.3° | 109.4° |
| C19 | C24 | H241 | 108.7° | 109.5° |
| C19 | C24 | H242 | 108.1° | 109.5° |
| C20 | C21 | N22 | 112.3° | 108.8° |
| C21 | C20 | H201 | 108.2° | 109.5° |
| C21 | C20 | H202 | 107.2° | 109.5° |
| C20 | C21 | H211 | 108.5° | 109.6° |
| C20 | C21 | H212 | 107.9° | 109.6° |
| C21 | N22 | C23 | 118.5° | 118.8° |
| C21 | N22 | S25 | 119.6° | 120.6° |
| N22 | C21 | H211 | 108.6° | 109.6° |
| N22 | C21 | H212 | 107.9° | 109.6° |
| C23 | N22 | S25 | 121.9° | 120.6° |
| N22 | C23 | C24 | 111.9° | 108.8° |
| N22 | C23 | H231 | 108.7° | 109.6° |
| N22 | C23 | H232 | 108.2° | 109.6° |
| N22 | S25 | C26 | 103.2° | 104.4° |
| N22 | S25 | O27 | 109.9° | 104.2° |
| N22 | S25 | O28 | 108.6° | 104.3° |
| C23 | C24 | H241 | 108.6° | 109.5° |
| C23 | C24 | H242 | 108.1° | 109.5° |
| C24 | C23 | H231 | 108.7° | 109.5° |
| C24 | C23 | H232 | 108.1° | 109.6° |
| C26 | S25 | O27 | 106.5° | 110.5° |
| C26 | S25 | O28 | 108.4° | 110.6° |
| S25 | C26 | H261 | 109.5° | 109.5° |
| S25 | C26 | H262 | 109.5° | 109.4° |
| S25 | C26 | H263 | 109.4° | 109.5° |
| O27 | S25 | O28 | 119.1° | 121.1° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.5° | 109.6° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.4° | 109.4° |
| H201 | C20 | H202 | 112.6° | 109.5° |
| H241 | C24 | H242 | 111.4° | 109.6° |
| H211 | C21 | H212 | 111.7° | 109.7° |
| H231 | C23 | H232 | 111.3° | 109.7° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C11 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C1 | C2 | C4 | C3 | 14.3° | 0.0° |
| C1 | C2 | C4 | C5 | 166.0° | 180.0° |
| C2 | C1 | C11 | C12 | 14.0° | 0.1° |
| C2 | C1 | C11 | C16 | 166.2° | 180.0° |
| C11 | C1 | C2 | C4 | 20.4° | 0.0° |
| C1 | C11 | C12 | C3 | 0.4° | 0.1° |
| C1 | C11 | C12 | C16 | 179.8° | 179.9° |
| C1 | C11 | C12 | N13 | 179.6° | 180.0° |
| C1 | C11 | C16 | N15 | 179.6° | 180.0° |
| C11 | C1 | C2 | H2 | 159.7° | 180.0° |
| C1 | C11 | C16 | H16 | 0.4° | 0.0° |
| C2 | C4 | C3 | C5 | 179.8° | 180.0° |
| C2 | C4 | C3 | N7 | 179.7° | 180.0° |
| C2 | C4 | C3 | C12 | 0.1° | 0.0° |
| C2 | C4 | C5 | N6 | 179.7° | 180.0° |
| C2 | C4 | C5 | C9 | 0.2° | 0.0° |
| C4 | C2 | C1 | H1 | 159.7° | 179.8° |
| C4 | C3 | N7 | C12 | 179.8° | 179.9° |
| C3 | C4 | C5 | N6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C9 | 180.0° | 180.0° |
| C4 | C3 | N7 | N6 | 0.2° | 0.1° |
| C4 | C3 | N7 | C8 | 179.8° | 180.0° |
| C4 | C3 | C12 | C11 | 7.1° | 0.0° |
| C4 | C3 | C12 | N13 | 172.9° | 180.0° |
| C3 | C4 | C2 | H2 | 165.7° | 180.0° |
| N7 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N7 | N6 | C5 | 0.1° | 0.1° |
| C3 | N7 | N6 | C8 | 180.0° | 179.9° |
| N7 | C3 | C12 | C11 | 173.2° | 179.9° |
| N7 | C3 | C12 | N13 | 6.8° | 0.0° |
| C3 | N7 | C8 | H81C | 128.7° | 90.1° |
| C3 | N7 | C8 | H82C | 111.3° | 149.9° |
| C3 | N7 | C8 | H83C | 8.7° | 30.0° |
| C12 | C3 | C4 | C5 | 179.9° | 180.0° |
| C12 | C3 | N7 | N6 | 179.9° | 180.0° |
| C12 | C3 | N7 | C8 | 0.0° | 0.1° |
| C3 | C12 | C11 | N13 | 180.0° | 180.0° |
| C3 | C12 | C11 | C16 | 179.8° | 180.0° |
| C3 | C12 | N13 | C14 | 180.0° | 180.0° |
| C4 | C5 | N6 | C9 | 179.9° | 180.0° |
| C4 | C5 | N6 | N7 | 0.0° | 0.1° |
| C4 | C5 | C9 | O10 | 0.1° | 0.0° |
| C4 | C5 | C9 | N18 | 179.6° | 180.0° |
| C5 | C4 | C2 | H2 | 14.0° | 0.0° |
| C5 | N6 | N7 | C8 | 179.8° | 180.0° |
| N6 | C5 | C9 | O10 | 180.0° | 180.0° |
| N6 | C5 | C9 | N18 | 0.3° | 0.0° |
| C9 | C5 | N6 | N7 | 179.9° | 179.9° |
| C5 | C9 | O10 | N18 | 179.7° | 179.9° |
| C5 | C9 | N18 | C29 | 179.7° | 180.0° |
| C5 | C9 | N18 | H18 | 0.3° | 0.0° |
| N6 | N7 | C8 | H81C | 51.2° | 90.0° |
| N6 | N7 | C8 | H82C | 68.8° | 29.9° |
| N6 | N7 | C8 | H83C | 171.2° | 149.9° |
| N7 | C8 | H81C | H82C | 120.0° | 119.9° |
| N7 | C8 | H81C | H83C | 120.0° | 120.0° |
| N7 | C8 | H82C | H83C | 120.0° | 120.0° |
| O10 | C9 | N18 | C29 | 0.1° | 0.1° |
| O10 | C9 | N18 | H18 | 179.9° | 180.0° |
| C9 | N18 | C29 | H18 | 180.0° | 180.0° |
| C9 | N18 | C29 | H291 | 90.1° | 60.0° |
| C9 | N18 | C29 | H292 | 29.9° | 179.9° |
| C9 | N18 | C29 | H293 | 149.9° | 60.0° |
| C11 | C12 | N13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | N15 | 0.2° | 0.0° |
| C12 | C11 | C1 | H1 | 166.0° | 179.7° |
| C12 | C11 | C16 | H16 | 179.8° | 180.0° |
| C16 | C11 | C12 | N13 | 0.2° | 0.0° |
| C11 | C16 | N15 | C14 | 0.0° | 0.0° |
| C11 | C16 | N15 | H16 | 180.0° | 180.0° |
| C16 | C11 | C1 | H1 | 13.8° | 0.2° |
| C12 | N13 | C14 | N15 | 0.2° | 0.0° |
| C12 | N13 | C14 | N17 | 179.8° | 180.0° |
| N13 | C14 | N15 | N17 | 180.0° | 180.0° |
| N13 | C14 | N15 | C16 | 0.2° | 0.1° |
| N13 | C14 | N17 | C19 | 0.1° | 180.0° |
| N13 | C14 | N17 | H17 | 120.1° | 0.0° |
| N15 | C14 | N17 | C19 | 179.9° | 0.0° |
| C14 | N15 | C16 | H16 | 180.0° | 180.0° |
| N15 | C14 | N17 | H17 | 59.9° | 180.0° |
| N17 | C14 | N15 | C16 | 179.8° | 180.0° |
| C14 | N17 | C19 | H17 | 120.0° | 180.0° |
| C14 | N17 | C19 | C20 | 66.6° | 155.0° |
| C14 | N17 | C19 | C24 | 166.3° | 84.9° |
| C14 | N17 | C19 | H19 | 47.0° | 35.0° |
| N17 | C19 | C20 | C24 | 124.7° | 120.0° |
| N17 | C19 | C20 | H19 | 116.7° | 120.0° |
| N17 | C19 | C24 | H19 | 117.6° | 120.0° |
| N17 | C19 | C20 | C21 | 114.6° | 178.6° |
| N17 | C19 | C24 | C23 | 170.0° | 178.6° |
| N17 | C19 | C20 | H201 | 5.4° | 61.4° |
| N17 | C19 | C20 | H202 | 127.1° | 58.7° |
| N17 | C19 | C24 | H241 | 70.0° | 58.7° |
| N17 | C19 | C24 | H242 | 51.1° | 61.5° |
| N18 | C29 | H291 | H292 | 120.0° | 120.1° |
| N18 | C29 | H291 | H293 | 120.0° | 120.0° |
| N18 | C29 | H292 | H293 | 120.0° | 120.0° |
| C20 | C19 | C24 | H19 | 114.0° | 120.0° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 118.3° | 120.0° |
| C19 | C20 | C21 | N22 | 52.1° | 54.6° |
| C20 | C19 | C24 | C23 | 41.7° | 61.4° |
| C20 | C19 | N17 | H17 | 173.4° | 24.9° |
| C19 | C20 | H201 | H202 | 118.3° | 120.1° |
| C20 | C19 | C24 | H241 | 161.6° | 178.7° |
| C20 | C19 | C24 | H242 | 77.3° | 58.5° |
| C19 | C20 | C21 | H211 | 67.9° | 174.4° |
| C19 | C20 | C21 | H212 | 170.9° | 65.2° |
| C24 | C19 | C20 | C21 | 10.0° | 61.4° |
| C19 | C24 | C23 | N22 | 53.0° | 54.6° |
| C19 | C24 | C23 | H241 | 120.0° | 119.9° |
| C19 | C24 | C23 | H242 | 119.0° | 120.0° |
| C24 | C19 | N17 | H17 | 46.3° | 95.1° |
| C24 | C19 | C20 | H201 | 130.1° | 58.6° |
| C24 | C19 | C20 | H202 | 108.2° | 178.7° |
| C19 | C24 | H241 | H242 | 119.0° | 120.2° |
| C19 | C24 | C23 | H231 | 173.0° | 174.5° |
| C19 | C24 | C23 | H232 | 66.0° | 65.2° |
| C20 | C21 | N22 | H211 | 120.0° | 119.8° |
| C20 | C21 | N22 | H212 | 118.8° | 119.8° |
| C20 | C21 | N22 | C23 | 42.0° | 53.6° |
| C20 | C21 | N22 | S25 | 138.6° | 126.4° |
| C21 | C20 | C19 | H19 | 128.7° | 58.6° |
| C21 | C20 | H201 | H202 | 118.3° | 120.0° |
| C20 | C21 | H211 | H212 | 118.8° | 120.4° |
| C21 | N22 | C23 | S25 | 179.3° | 180.0° |
| C21 | N22 | C23 | C24 | 10.9° | 53.6° |
| C21 | N22 | S25 | C26 | 100.8° | 90.0° |
| C21 | N22 | S25 | O27 | 146.0° | 154.0° |
| C21 | N22 | S25 | O28 | 14.1° | 26.0° |
| N22 | C21 | C20 | H201 | 172.1° | 65.4° |
| N22 | C21 | C20 | H202 | 66.2° | 174.6° |
| N22 | C21 | H211 | H212 | 118.9° | 120.3° |
| C21 | N22 | C23 | H231 | 130.9° | 173.4° |
| C21 | N22 | C23 | H232 | 108.1° | 66.2° |
| N22 | C23 | C24 | H231 | 120.0° | 119.8° |
| N22 | C23 | C24 | H232 | 119.0° | 119.8° |
| C23 | N22 | S25 | C26 | 79.9° | 90.0° |
| C23 | N22 | S25 | O27 | 33.3° | 26.0° |
| C23 | N22 | S25 | O28 | 165.2° | 153.9° |
| N22 | C23 | C24 | H241 | 173.0° | 174.6° |
| N22 | C23 | C24 | H242 | 66.0° | 65.3° |
| C23 | N22 | C21 | H211 | 78.0° | 173.4° |
| C23 | N22 | C21 | H212 | 160.8° | 66.2° |
| N22 | C23 | H231 | H232 | 119.0° | 120.4° |
| S25 | N22 | C23 | C24 | 168.5° | 126.4° |
| N22 | S25 | C26 | O27 | 115.7° | 111.6° |
| N22 | S25 | C26 | O28 | 115.0° | 111.6° |
| N22 | S25 | O27 | O28 | 126.1° | 116.8° |
| S25 | N22 | C21 | H211 | 101.4° | 6.6° |
| S25 | N22 | C21 | H212 | 19.9° | 113.8° |
| S25 | N22 | C23 | H231 | 48.5° | 6.6° |
| S25 | N22 | C23 | H232 | 72.6° | 113.9° |
| N22 | S25 | C26 | H261 | 121.8° | 60.0° |
| N22 | S25 | C26 | H262 | 1.8° | 180.0° |
| N22 | S25 | C26 | H263 | 118.3° | 60.1° |
| C23 | C24 | C19 | H19 | 72.3° | 58.6° |
| C23 | C24 | H241 | H242 | 119.0° | 120.1° |
| C24 | C23 | H231 | H232 | 119.0° | 120.3° |
| C26 | S25 | O27 | O28 | 122.8° | 131.6° |
| S25 | C26 | H261 | H262 | 120.0° | 120.0° |
| S25 | C26 | H261 | H263 | 120.0° | 120.0° |
| S25 | C26 | H262 | H263 | 120.0° | 120.0° |
| O27 | S25 | C26 | H261 | 122.5° | 51.5° |
| O27 | S25 | C26 | H262 | 117.5° | 68.4° |
| O27 | S25 | C26 | H263 | 2.5° | 171.6° |
| O28 | S25 | C26 | H261 | 6.7° | 171.6° |
| O28 | S25 | C26 | H262 | 113.3° | 68.4° |
| O28 | S25 | C26 | H263 | 126.7° | 51.6° |
| H1 | C1 | C2 | H2 | 20.3° | 0.3° |
| H81C | C8 | H82C | H83C | 120.0° | 120.1° |
| H18 | N18 | C29 | H291 | 89.9° | 120.0° |
| H18 | N18 | C29 | H292 | 150.1° | 0.0° |
| H18 | N18 | C29 | H293 | 30.1° | 120.0° |
| H17 | N17 | C19 | H19 | 72.9° | 145.0° |
| H19 | C19 | C20 | H201 | 111.3° | 178.6° |
| H19 | C19 | C20 | H202 | 10.4° | 61.3° |
| H19 | C19 | C24 | H241 | 47.6° | 61.3° |
| H19 | C19 | C24 | H242 | 168.7° | 178.6° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 52.1° | 54.4° |
| H201 | C20 | C21 | H212 | 69.1° | 174.9° |
| H202 | C20 | C21 | H211 | 173.8° | 65.6° |
| H202 | C20 | C21 | H212 | 52.6° | 54.8° |
| H241 | C24 | C23 | H231 | 67.0° | 65.6° |
| H241 | C24 | C23 | H232 | 54.0° | 54.7° |
| H242 | C24 | C23 | H231 | 54.0° | 54.5° |
| H242 | C24 | C23 | H232 | 175.0° | 174.8° |
| H261 | C26 | H262 | H263 | 120.0° | 120.1° |
