0CV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| O21 | C16 | sing | 1.36Å | 1.37Å | |
| C20 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.36Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.37Å | 1.40Å | Aromatic |
| C23 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C10 | doub | 1.41Å | 1.45Å | Aromatic |
| C11 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.42Å | 1.45Å | Aromatic |
| C10 | N14 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| N14 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.41Å | |
| C7 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| C12 | C9 | sing | 1.41Å | 1.51Å | Aromatic |
| C12 | N17 | sing | 1.37Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N4 | C5 | sing | 1.47Å | 1.49Å | |
| N4 | C3 | sing | 1.47Å | 1.50Å | |
| C9 | C13 | sing | 1.46Å | 1.36Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | N18 | doub | 1.30Å | 1.33Å | Aromatic |
| C13 | C19 | sing | 1.51Å | 1.48Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C16 | 120.0° | 117.0° |
| O21 | C22 | H221 | 109.5° | 109.4° |
| O21 | C22 | H223 | 109.4° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.5° |
| O21 | C16 | C20 | 115.0° | 119.6° |
| O21 | C16 | C11 | 126.4° | 119.6° |
| C16 | C20 | C15 | 121.5° | 121.0° |
| C20 | C16 | C11 | 118.6° | 120.7° |
| C16 | C20 | H20 | 119.3° | 119.5° |
| C20 | C15 | C23 | 117.6° | 120.0° |
| C20 | C15 | C10 | 119.3° | 119.9° |
| C15 | C20 | H20 | 119.3° | 119.5° |
| C16 | C11 | C8 | 123.8° | 119.6° |
| C16 | C11 | H11 | 118.1° | 120.3° |
| C23 | C15 | C10 | 123.2° | 120.0° |
| C15 | C23 | H233 | 109.5° | 109.5° |
| C15 | C23 | H232 | 109.5° | 109.5° |
| C15 | C23 | H231 | 109.4° | 109.5° |
| C15 | C10 | C8 | 119.5° | 119.0° |
| C15 | C10 | N14 | 122.1° | 120.5° |
| C11 | C8 | C10 | 117.4° | 119.8° |
| C11 | C8 | C7 | 119.1° | 121.0° |
| C8 | C11 | H11 | 118.1° | 120.1° |
| C8 | C10 | N14 | 118.4° | 120.6° |
| C10 | C8 | C7 | 123.5° | 119.2° |
| C10 | N14 | C12 | 120.6° | 121.9° |
| C8 | C7 | N1 | 121.3° | 121.1° |
| C8 | C7 | C9 | 115.4° | 117.7° |
| N14 | C12 | C9 | 122.6° | 120.9° |
| N14 | C12 | N17 | 128.1° | 132.8° |
| N1 | C7 | C9 | 123.2° | 121.2° |
| C7 | N1 | C6 | 116.5° | 111.0° |
| C7 | N1 | C2 | 119.2° | 111.0° |
| C7 | C9 | C12 | 119.3° | 119.8° |
| C7 | C9 | C13 | 139.1° | 133.8° |
| N1 | C6 | C5 | 112.7° | 109.3° |
| C6 | N1 | C2 | 123.4° | 110.9° |
| N1 | C6 | H62 | 108.7° | 109.5° |
| N1 | C6 | H61 | 108.7° | 109.5° |
| C6 | C5 | N4 | 108.7° | 109.4° |
| C5 | C6 | H62 | 108.6° | 109.5° |
| C5 | C6 | H61 | 108.7° | 109.4° |
| C6 | C5 | H51 | 109.7° | 109.5° |
| C6 | C5 | H52 | 109.7° | 109.5° |
| N1 | C2 | C3 | 112.6° | 109.3° |
| N1 | C2 | H21 | 108.7° | 109.5° |
| N1 | C2 | H22 | 108.7° | 109.5° |
| C9 | C12 | N17 | 109.3° | 106.4° |
| C12 | C9 | C13 | 101.3° | 106.4° |
| C12 | N17 | N18 | 107.1° | 109.3° |
| C12 | N17 | H17 | 126.4° | 125.4° |
| C2 | C3 | N4 | 107.6° | 109.4° |
| C3 | C2 | H21 | 108.7° | 109.5° |
| C3 | C2 | H22 | 108.7° | 109.5° |
| C2 | C3 | H32 | 109.9° | 109.5° |
| C2 | C3 | H31 | 109.9° | 109.5° |
| C5 | N4 | C3 | 111.1° | 110.8° |
| N4 | C5 | H51 | 109.7° | 109.5° |
| N4 | C5 | H52 | 109.7° | 109.5° |
| C5 | N4 | H1 | 109.1° | 111.0° |
| N4 | C3 | H32 | 110.0° | 109.6° |
| N4 | C3 | H31 | 109.9° | 109.5° |
| C3 | N4 | H1 | 109.1° | 111.0° |
| C9 | C13 | N18 | 112.2° | 107.7° |
| C9 | C13 | C19 | 129.9° | 126.2° |
| N17 | N18 | C13 | 109.9° | 110.2° |
| N18 | N17 | H17 | 126.5° | 125.3° |
| N18 | C13 | C19 | 117.6° | 126.1° |
| C13 | C19 | H193 | 109.5° | 109.5° |
| C13 | C19 | H191 | 109.5° | 109.5° |
| C13 | C19 | H192 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.6° |
| H62 | C6 | H61 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.4° |
| H233 | C23 | H232 | 109.4° | 109.5° |
| H233 | C23 | H231 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H193 | C19 | H191 | 109.4° | 109.5° |
| H193 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C16 | C20 | 161.3° | 0.1° |
| C22 | O21 | C16 | C11 | 20.8° | 179.5° |
| O21 | C22 | H221 | H223 | 120.0° | 120.0° |
| O21 | C22 | H221 | H222 | 120.0° | 120.0° |
| O21 | C22 | H223 | H222 | 120.0° | 120.0° |
| O21 | C16 | C20 | C11 | 178.1° | 179.6° |
| O21 | C16 | C20 | C15 | 179.2° | 180.0° |
| O21 | C16 | C11 | C8 | 179.6° | 179.5° |
| O21 | C16 | C11 | H11 | 0.4° | 0.2° |
| O21 | C16 | C20 | H20 | 0.8° | 0.4° |
| C16 | O21 | C22 | H221 | 180.0° | 60.1° |
| C16 | O21 | C22 | H223 | 60.0° | 60.0° |
| C16 | O21 | C22 | H222 | 60.0° | 180.0° |
| C16 | C20 | C15 | H20 | 180.0° | 179.6° |
| C16 | C20 | C15 | C23 | 178.7° | 179.9° |
| C16 | C20 | C15 | C10 | 1.2° | 0.7° |
| C20 | C16 | C11 | C8 | 2.6° | 0.0° |
| C20 | C16 | C11 | H11 | 177.5° | 179.7° |
| C15 | C20 | C16 | C11 | 2.7° | 0.4° |
| C20 | C15 | C23 | C10 | 179.8° | 179.3° |
| C20 | C15 | C10 | C8 | 0.6° | 0.4° |
| C20 | C15 | C10 | N14 | 178.3° | 179.6° |
| C20 | C15 | C23 | H233 | 90.1° | 90.0° |
| C20 | C15 | C23 | H232 | 149.9° | 150.0° |
| C20 | C15 | C23 | H231 | 29.9° | 30.0° |
| C16 | C11 | C8 | H11 | 180.0° | 179.7° |
| C16 | C11 | C8 | C10 | 0.8° | 0.3° |
| C16 | C11 | C8 | C7 | 177.1° | 179.8° |
| C11 | C16 | C20 | H20 | 177.3° | 180.0° |
| C23 | C15 | C10 | C8 | 179.5° | 179.7° |
| C23 | C15 | C10 | N14 | 1.9° | 0.3° |
| C23 | C15 | C20 | H20 | 1.3° | 0.5° |
| C15 | C23 | H233 | H232 | 120.0° | 120.0° |
| C15 | C23 | H233 | H231 | 120.0° | 120.0° |
| C15 | C23 | H232 | H231 | 120.0° | 120.0° |
| C15 | C10 | C8 | C11 | 0.8° | 0.0° |
| C15 | C10 | C8 | N14 | 177.7° | 180.0° |
| C15 | C10 | C8 | C7 | 178.6° | 180.0° |
| C15 | C10 | N14 | C12 | 179.4° | 180.0° |
| C10 | C15 | C20 | H20 | 178.8° | 179.7° |
| C10 | C15 | C23 | H233 | 90.1° | 90.8° |
| C10 | C15 | C23 | H232 | 29.9° | 29.3° |
| C10 | C15 | C23 | H231 | 149.9° | 149.2° |
| C11 | C8 | C10 | C7 | 177.8° | 180.0° |
| C11 | C8 | C10 | N14 | 178.5° | 180.0° |
| C11 | C8 | C7 | N1 | 3.0° | 0.0° |
| C11 | C8 | C7 | C9 | 179.5° | 180.0° |
| C8 | C10 | N14 | C12 | 1.7° | 0.0° |
| C10 | C8 | C7 | N1 | 174.8° | 179.9° |
| C10 | C8 | C7 | C9 | 2.7° | 0.0° |
| C10 | C8 | C11 | H11 | 179.2° | 180.0° |
| N14 | C10 | C8 | C7 | 3.6° | 0.0° |
| C10 | N14 | C12 | C9 | 0.8° | 0.0° |
| C10 | N14 | C12 | N17 | 179.9° | 180.0° |
| C8 | C7 | N1 | C9 | 177.2° | 180.0° |
| C8 | C7 | N1 | C6 | 78.9° | 62.0° |
| C8 | C7 | N1 | C2 | 90.6° | 61.9° |
| C8 | C7 | C9 | C12 | 0.1° | 0.0° |
| C8 | C7 | C9 | C13 | 171.8° | 180.0° |
| C7 | C8 | C11 | H11 | 2.9° | 0.1° |
| N14 | C12 | C9 | C7 | 1.7° | 0.0° |
| N14 | C12 | C9 | N17 | 179.4° | 180.0° |
| N14 | C12 | C9 | C13 | 176.3° | 180.0° |
| N14 | C12 | N17 | N18 | 178.5° | 180.0° |
| N14 | C12 | N17 | H17 | 1.5° | 0.0° |
| C7 | N1 | C6 | C2 | 169.0° | 123.9° |
| C7 | N1 | C6 | C5 | 162.1° | 176.8° |
| N1 | C7 | C9 | C12 | 177.3° | 180.0° |
| C7 | N1 | C2 | C3 | 160.4° | 176.8° |
| N1 | C7 | C9 | C13 | 10.8° | 0.1° |
| C7 | N1 | C2 | H21 | 39.9° | 63.3° |
| C7 | N1 | C2 | H22 | 79.2° | 56.9° |
| C7 | N1 | C6 | H62 | 77.4° | 56.8° |
| C7 | N1 | C6 | H61 | 41.6° | 63.3° |
| C9 | C7 | N1 | C6 | 98.4° | 118.1° |
| C9 | C7 | N1 | C2 | 92.2° | 118.1° |
| C7 | C9 | C12 | C13 | 174.6° | 180.0° |
| C7 | C9 | C12 | N17 | 178.9° | 180.0° |
| C7 | C9 | C13 | N18 | 177.8° | 180.0° |
| C7 | C9 | C13 | C19 | 9.3° | 0.1° |
| N1 | C6 | C5 | H62 | 120.5° | 120.0° |
| N1 | C6 | C5 | H61 | 120.5° | 119.9° |
| C6 | N1 | C2 | C3 | 30.9° | 59.3° |
| N1 | C6 | C5 | N4 | 43.1° | 58.4° |
| C6 | N1 | C2 | H21 | 151.4° | 60.6° |
| C6 | N1 | C2 | H22 | 89.5° | 179.3° |
| N1 | C6 | H62 | H61 | 118.5° | 120.1° |
| N1 | C6 | C5 | H51 | 162.9° | 178.4° |
| N1 | C6 | C5 | H52 | 76.8° | 61.7° |
| C5 | C6 | N1 | C2 | 28.9° | 59.3° |
| C6 | C5 | N4 | H51 | 119.9° | 120.0° |
| C6 | C5 | N4 | H52 | 119.9° | 120.0° |
| C6 | C5 | N4 | C3 | 65.5° | 59.3° |
| C5 | C6 | H62 | H61 | 118.5° | 120.0° |
| C6 | C5 | H51 | H52 | 120.4° | 120.0° |
| C6 | C5 | N4 | H1 | 54.8° | 64.5° |
| N1 | C2 | C3 | H21 | 120.5° | 120.0° |
| N1 | C2 | C3 | H22 | 120.4° | 119.9° |
| N1 | C2 | C3 | N4 | 46.8° | 58.5° |
| N1 | C2 | H21 | H22 | 118.6° | 120.1° |
| C2 | N1 | C6 | H62 | 91.5° | 179.3° |
| C2 | N1 | C6 | H61 | 149.4° | 60.6° |
| N1 | C2 | C3 | H32 | 72.9° | 61.6° |
| N1 | C2 | C3 | H31 | 166.5° | 178.4° |
| C9 | C12 | N17 | N18 | 2.1° | 0.0° |
| C12 | C9 | C13 | N18 | 4.9° | 0.1° |
| C12 | C9 | C13 | C19 | 177.9° | 180.0° |
| C9 | C12 | N17 | H17 | 177.9° | 180.0° |
| N17 | C12 | C9 | C13 | 4.3° | 0.1° |
| C12 | N17 | N18 | H17 | 180.0° | 180.0° |
| C12 | N17 | N18 | C13 | 1.0° | 0.0° |
| C2 | C3 | N4 | C5 | 67.1° | 59.4° |
| C2 | C3 | N4 | H32 | 119.7° | 120.0° |
| C2 | C3 | N4 | H31 | 119.7° | 119.9° |
| C3 | C2 | H21 | H22 | 118.6° | 120.0° |
| C2 | C3 | H32 | H31 | 120.9° | 120.0° |
| C2 | C3 | N4 | H1 | 53.2° | 64.5° |
| C5 | N4 | C3 | H1 | 120.2° | 123.8° |
| N4 | C5 | C6 | H62 | 77.4° | 178.4° |
| N4 | C5 | C6 | H61 | 163.6° | 61.5° |
| C5 | N4 | C3 | H32 | 52.6° | 60.6° |
| C5 | N4 | C3 | H31 | 173.2° | 179.3° |
| N4 | C5 | H51 | H52 | 120.3° | 120.0° |
| N4 | C3 | C2 | H21 | 167.2° | 61.5° |
| N4 | C3 | C2 | H22 | 73.7° | 178.4° |
| N4 | C3 | H32 | H31 | 120.9° | 120.1° |
| C3 | N4 | C5 | H51 | 174.7° | 179.4° |
| C3 | N4 | C5 | H52 | 54.4° | 60.7° |
| C9 | C13 | N18 | N17 | 4.1° | 0.0° |
| C9 | C13 | N18 | C19 | 173.9° | 179.9° |
| C9 | C13 | C19 | H193 | 172.7° | 90.0° |
| C9 | C13 | C19 | H191 | 67.4° | 149.9° |
| C9 | C13 | C19 | H192 | 52.7° | 30.0° |
| N17 | N18 | C13 | C19 | 178.0° | 180.0° |
| N18 | C13 | C19 | H193 | 0.0° | 90.1° |
| N18 | C13 | C19 | H191 | 120.0° | 30.0° |
| N18 | C13 | C19 | H192 | 120.0° | 149.9° |
| C13 | N18 | N17 | H17 | 179.0° | 180.0° |
| C13 | C19 | H193 | H191 | 120.0° | 120.1° |
| C13 | C19 | H193 | H192 | 120.0° | 120.0° |
| C13 | C19 | H191 | H192 | 120.0° | 120.0° |
| H21 | C2 | C3 | H32 | 47.5° | 178.4° |
| H21 | C2 | C3 | H31 | 73.1° | 58.4° |
| H22 | C2 | C3 | H32 | 166.6° | 58.3° |
| H22 | C2 | C3 | H31 | 46.0° | 61.7° |
| H62 | C6 | C5 | H51 | 42.5° | 61.6° |
| H62 | C6 | C5 | H52 | 162.7° | 58.3° |
| H61 | C6 | C5 | H51 | 76.5° | 58.5° |
| H61 | C6 | C5 | H52 | 43.7° | 178.4° |
| H32 | C3 | N4 | H1 | 172.9° | 175.5° |
| H31 | C3 | N4 | H1 | 66.5° | 55.5° |
| H51 | C5 | N4 | H1 | 65.1° | 55.5° |
| H52 | C5 | N4 | H1 | 174.7° | 175.5° |
| H233 | C23 | H232 | H231 | 120.0° | 120.0° |
| H193 | C19 | H191 | H192 | 120.0° | 119.9° |
| H221 | C22 | H223 | H222 | 120.0° | 120.0° |
