W22
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.50Å | 1.52Å | |
| C9 | N1 | sing | 1.31Å | 1.34Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N2 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | O3 | sing | 1.34Å | 1.26Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| N1 | C8 | sing | 1.46Å | 1.47Å | |
| N1 | C7 | sing | 1.45Å | 1.46Å | |
| C7 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C3 | HA | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | HB | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | C10 | 121.2° | 115.3° |
| O1 | C9 | N1 | 122.6° | 115.4° |
| C10 | C9 | N1 | 116.2° | 129.3° |
| C9 | C10 | C11 | 111.6° | 109.1° |
| C9 | C10 | N2 | 114.4° | 111.5° |
| C9 | C10 | H10 | 104.3° | 109.1° |
| C9 | N1 | C8 | 124.0° | 114.9° |
| C9 | N1 | C7 | 121.5° | 130.2° |
| C11 | C10 | N2 | 109.1° | 109.1° |
| C10 | C11 | C12 | 108.9° | 109.5° |
| C11 | C10 | H10 | 110.1° | 109.1° |
| C10 | C11 | H111 | 109.7° | 109.5° |
| C10 | C11 | H112 | 109.8° | 109.5° |
| C10 | N2 | C5 | 124.4° | 120.7° |
| N2 | C10 | H10 | 107.0° | 109.0° |
| C10 | N2 | H2 | 104.8° | 119.6° |
| C11 | C12 | O3 | 120.9° | 120.0° |
| C11 | C12 | O2 | 117.4° | 120.0° |
| C12 | C11 | H111 | 109.7° | 109.5° |
| C12 | C11 | H112 | 109.8° | 109.4° |
| O3 | C12 | O2 | 121.8° | 120.0° |
| C12 | O3 | H3 | 109.5° | 117.0° |
| C8 | N1 | C7 | 114.4° | 114.9° |
| N1 | C8 | H81C | 109.5° | 109.5° |
| N1 | C8 | H82C | 109.5° | 109.4° |
| N1 | C8 | H83C | 109.5° | 109.5° |
| N1 | C7 | C4 | 113.6° | 112.1° |
| N1 | C7 | H71C | 108.2° | 108.9° |
| N1 | C7 | H72C | 107.2° | 108.9° |
| C7 | C4 | C5 | 123.9° | 118.4° |
| C7 | C4 | C3 | 116.4° | 120.6° |
| C4 | C7 | H71C | 108.1° | 109.0° |
| C4 | C7 | H72C | 107.2° | 109.0° |
| C5 | C4 | C3 | 119.6° | 121.0° |
| C4 | C5 | N2 | 124.1° | 121.5° |
| C4 | C5 | C6 | 119.4° | 119.2° |
| C4 | C3 | C2 | 120.4° | 119.7° |
| C4 | C3 | HA | 119.8° | 120.1° |
| N2 | C5 | C6 | 116.5° | 119.3° |
| C5 | N2 | H2 | 104.8° | 119.7° |
| C5 | C6 | C1 | 120.0° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.7° | 119.8° |
| C2 | C3 | HA | 119.8° | 120.2° |
| C3 | C2 | HB | 119.7° | 120.1° |
| C2 | C1 | C6 | 120.0° | 120.4° |
| C1 | C2 | HB | 119.7° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.8° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.0° | 119.8° |
| H111 | C11 | H112 | 109.0° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.4° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H71C | C7 | H72C | 112.7° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C10 | N1 | 179.4° | 179.7° |
| O1 | C9 | C10 | C11 | 15.7° | 71.4° |
| O1 | C9 | C10 | N2 | 108.9° | 168.0° |
| O1 | C9 | N1 | C8 | 2.1° | 9.8° |
| O1 | C9 | N1 | C7 | 176.6° | 170.3° |
| O1 | C9 | C10 | H10 | 134.6° | 47.6° |
| C9 | C10 | C11 | N2 | 127.5° | 122.0° |
| C9 | C10 | C11 | H10 | 115.3° | 119.1° |
| C9 | C10 | N2 | H10 | 115.0° | 120.5° |
| C9 | C10 | C11 | C12 | 158.9° | 175.0° |
| C10 | C9 | N1 | C8 | 177.3° | 170.5° |
| C10 | C9 | N1 | C7 | 4.1° | 9.5° |
| C9 | C10 | N2 | C5 | 55.7° | 62.7° |
| C9 | C10 | C11 | H111 | 81.1° | 65.0° |
| C9 | C10 | C11 | H112 | 38.6° | 55.0° |
| C9 | C10 | N2 | H2 | 64.3° | 117.3° |
| N1 | C9 | C10 | C11 | 163.7° | 108.8° |
| N1 | C9 | C10 | N2 | 71.7° | 11.7° |
| C9 | N1 | C8 | C7 | 178.8° | 180.0° |
| C9 | N1 | C7 | C4 | 63.2° | 51.1° |
| N1 | C9 | C10 | H10 | 44.8° | 132.2° |
| C9 | N1 | C8 | H81C | 64.1° | 0.0° |
| C9 | N1 | C8 | H82C | 175.9° | 120.0° |
| C9 | N1 | C8 | H83C | 55.9° | 120.0° |
| C9 | N1 | C7 | H71C | 56.8° | 69.6° |
| C9 | N1 | C7 | H72C | 178.6° | 171.8° |
| C11 | C10 | N2 | H10 | 119.1° | 118.9° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 120.2° | 120.0° |
| C10 | C11 | C12 | O3 | 29.2° | 180.0° |
| C10 | C11 | C12 | O2 | 151.1° | 0.0° |
| C11 | C10 | N2 | C5 | 178.4° | 57.9° |
| C10 | C11 | H111 | H112 | 120.2° | 120.0° |
| C11 | C10 | N2 | H2 | 61.6° | 122.1° |
| N2 | C10 | C11 | C12 | 73.6° | 62.9° |
| C10 | N2 | C5 | C4 | 1.0° | 68.7° |
| C10 | N2 | C5 | H2 | 120.0° | 180.0° |
| C10 | N2 | C5 | C6 | 179.8° | 109.5° |
| N2 | C10 | C11 | H111 | 46.4° | 57.1° |
| N2 | C10 | C11 | H112 | 166.1° | 177.1° |
| C11 | C12 | O3 | O2 | 179.7° | 180.0° |
| C12 | C11 | C10 | H10 | 43.6° | 55.9° |
| C12 | C11 | H111 | H112 | 120.2° | 119.9° |
| C11 | C12 | O3 | H3 | 179.7° | 180.0° |
| O3 | C12 | C11 | H111 | 149.2° | 60.0° |
| O3 | C12 | C11 | H112 | 91.1° | 60.0° |
| O2 | C12 | C11 | H111 | 31.1° | 120.0° |
| O2 | C12 | C11 | H112 | 88.6° | 120.0° |
| O2 | C12 | O3 | H3 | 0.0° | 0.0° |
| C8 | N1 | C7 | C4 | 115.6° | 128.9° |
| N1 | C8 | H81C | H82C | 120.0° | 120.0° |
| N1 | C8 | H81C | H83C | 120.0° | 120.0° |
| N1 | C8 | H82C | H83C | 120.0° | 120.0° |
| C8 | N1 | C7 | H71C | 124.4° | 110.4° |
| C8 | N1 | C7 | H72C | 2.6° | 8.2° |
| N1 | C7 | C4 | H71C | 120.0° | 120.7° |
| N1 | C7 | C4 | H72C | 118.2° | 120.7° |
| N1 | C7 | C4 | C5 | 54.4° | 61.5° |
| N1 | C7 | C4 | C3 | 126.6° | 119.0° |
| C7 | N1 | C8 | H81C | 114.7° | 180.0° |
| C7 | N1 | C8 | H82C | 5.3° | 60.0° |
| C7 | N1 | C8 | H83C | 125.3° | 60.0° |
| N1 | C7 | H71C | H72C | 118.3° | 118.6° |
| C7 | C4 | C5 | C3 | 178.9° | 179.5° |
| C7 | C4 | C5 | N2 | 1.5° | 5.4° |
| C7 | C4 | C5 | C6 | 179.3° | 176.3° |
| C7 | C4 | C3 | C2 | 179.0° | 177.6° |
| C4 | C7 | H71C | H72C | 118.3° | 118.8° |
| C7 | C4 | C3 | HA | 1.0° | 2.5° |
| C4 | C5 | N2 | C6 | 179.2° | 178.3° |
| C5 | C4 | C3 | C2 | 0.0° | 1.9° |
| C4 | C5 | C6 | C1 | 0.4° | 2.3° |
| C4 | C5 | N2 | H2 | 119.0° | 111.3° |
| C5 | C4 | C7 | H71C | 65.6° | 59.2° |
| C5 | C4 | C7 | H72C | 172.6° | 177.9° |
| C5 | C4 | C3 | HA | 180.0° | 178.1° |
| C4 | C5 | C6 | H6 | 179.6° | 177.7° |
| C3 | C4 | C5 | N2 | 179.5° | 175.1° |
| C3 | C4 | C5 | C6 | 0.3° | 3.2° |
| C4 | C3 | C2 | HA | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.3° |
| C3 | C4 | C7 | H71C | 113.4° | 120.3° |
| C3 | C4 | C7 | H72C | 8.4° | 1.6° |
| C4 | C3 | C2 | HB | 179.8° | 179.7° |
| N2 | C5 | C6 | C1 | 179.7° | 176.1° |
| C5 | N2 | C10 | H10 | 59.3° | 176.8° |
| N2 | C5 | C6 | H6 | 0.3° | 3.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | N2 | H2 | 60.2° | 70.5° |
| C5 | C6 | C1 | H1 | 179.8° | 179.9° |
| C3 | C2 | C1 | HB | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 1.2° |
| C3 | C2 | C1 | H1 | 179.9° | 178.8° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | HA | 179.8° | 179.7° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| C6 | C1 | C2 | HB | 179.9° | 178.8° |
| H10 | C10 | C11 | H111 | 163.6° | 176.0° |
| H10 | C10 | C11 | H112 | 76.7° | 64.0° |
| H10 | C10 | N2 | H2 | 179.3° | 3.2° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| HA | C3 | C2 | HB | 0.2° | 0.3° |
| H6 | C6 | C1 | H1 | 0.2° | 0.1° |
| HB | C2 | C1 | H1 | 0.1° | 1.2° |
