HUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.41Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.35Å | 1.44Å | Aromatic |
| C4 | C12 | sing | 1.50Å | 1.61Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.61Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.50Å | 1.55Å | |
| C7 | C11 | sing | 1.54Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | C14 | doub | 1.29Å | 1.38Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C90 | sing | 1.53Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | N2 | sing | 1.47Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| N2 | C90 | sing | 1.47Å | 1.56Å | |
| N2 | HA | sing | 1.01Å | 1.02Å | |
| C13 | C14 | sing | 1.50Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C90 | H901 | sing | 1.09Å | 1.11Å | |
| C90 | H902 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 119.8° | 120.1° |
| O1 | C1 | C2 | 123.6° | 120.1° |
| N1 | C1 | C2 | 116.5° | 119.8° |
| C1 | N1 | C5 | 124.4° | 121.5° |
| C1 | N1 | H1 | 117.8° | 119.2° |
| C1 | C2 | C3 | 120.4° | 119.0° |
| C1 | C2 | H2 | 119.8° | 120.5° |
| C5 | N1 | H1 | 117.8° | 119.3° |
| N1 | C5 | C4 | 118.9° | 120.2° |
| N1 | C5 | C6 | 117.2° | 117.2° |
| C3 | C2 | H2 | 119.8° | 120.5° |
| C2 | C3 | C4 | 122.9° | 119.9° |
| C2 | C3 | H3 | 118.5° | 120.1° |
| C4 | C3 | H3 | 118.6° | 120.0° |
| C3 | C4 | C5 | 116.8° | 119.6° |
| C3 | C4 | C12 | 122.5° | 117.5° |
| C5 | C4 | C12 | 120.6° | 122.9° |
| C4 | C5 | C6 | 123.9° | 122.7° |
| C4 | C12 | C11 | 108.5° | 110.6° |
| C4 | C12 | N2 | 111.4° | 109.9° |
| C4 | C12 | C13 | 107.2° | 108.9° |
| C5 | C6 | C7 | 113.6° | 110.5° |
| C5 | C6 | H6C1 | 110.7° | 109.3° |
| C5 | C6 | H6C2 | 110.7° | 109.3° |
| C7 | C6 | H6C1 | 110.7° | 109.3° |
| C7 | C6 | H6C2 | 110.7° | 109.3° |
| C6 | C7 | C8 | 110.8° | 109.9° |
| C6 | C7 | C11 | 111.3° | 107.7° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| H6C1 | C6 | H6C2 | 99.6° | 109.1° |
| C8 | C7 | C11 | 107.6° | 110.8° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C7 | C8 | C14 | 122.8° | 124.2° |
| C7 | C8 | H8 | 118.6° | 117.9° |
| C11 | C7 | H7 | 109.0° | 109.5° |
| C7 | C11 | C10 | 111.0° | 107.5° |
| C7 | C11 | C12 | 110.9° | 107.3° |
| C7 | C11 | H11 | 108.3° | 110.6° |
| C14 | C8 | H8 | 118.6° | 117.9° |
| C8 | C14 | C13 | 122.2° | 123.5° |
| C8 | C14 | C15 | 123.9° | 118.3° |
| C10 | C9 | C90 | 112.4° | 108.6° |
| C10 | C9 | H9C1 | 111.1° | 109.6° |
| C10 | C9 | H9C2 | 111.1° | 109.7° |
| C9 | C10 | C11 | 110.6° | 109.7° |
| C9 | C10 | H101 | 111.8° | 109.5° |
| C9 | C10 | H102 | 111.8° | 109.4° |
| C90 | C9 | H9C1 | 111.1° | 109.6° |
| C90 | C9 | H9C2 | 111.1° | 109.6° |
| C9 | C90 | N2 | 108.0° | 109.0° |
| C9 | C90 | H901 | 112.8° | 109.5° |
| C9 | C90 | H902 | 112.8° | 109.5° |
| H9C1 | C9 | H9C2 | 99.2° | 109.7° |
| C11 | C10 | H101 | 111.8° | 109.4° |
| C11 | C10 | H102 | 111.8° | 109.3° |
| C10 | C11 | C12 | 109.9° | 109.9° |
| C10 | C11 | H11 | 108.3° | 110.4° |
| H101 | C10 | H102 | 98.6° | 109.4° |
| C12 | C11 | H11 | 108.3° | 111.0° |
| C11 | C12 | N2 | 110.5° | 110.7° |
| C11 | C12 | C13 | 110.4° | 108.7° |
| N2 | C12 | C13 | 108.8° | 108.0° |
| C12 | N2 | C90 | 113.0° | 108.2° |
| C12 | N2 | HA | 110.9° | 106.7° |
| C12 | C13 | C14 | 115.4° | 110.4° |
| C12 | C13 | H131 | 110.0° | 109.3° |
| C12 | C13 | H132 | 110.1° | 109.3° |
| C90 | N2 | HA | 110.9° | 106.6° |
| N2 | C90 | H901 | 112.8° | 109.6° |
| N2 | C90 | H902 | 112.7° | 109.5° |
| C14 | C13 | H131 | 110.0° | 109.6° |
| C14 | C13 | H132 | 110.0° | 109.0° |
| C13 | C14 | C15 | 113.9° | 118.2° |
| H131 | C13 | H132 | 100.2° | 109.3° |
| C14 | C15 | H151 | 123.9° | 109.5° |
| C14 | C15 | H152 | 107.1° | 109.5° |
| C14 | C15 | H153 | 107.1° | 109.5° |
| H151 | C15 | H152 | 107.1° | 109.4° |
| H151 | C15 | H153 | 107.1° | 109.5° |
| H152 | C15 | H153 | 102.5° | 109.5° |
| H901 | C90 | H902 | 97.7° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 179.9° | 179.9° |
| O1 | C1 | N1 | C5 | 179.4° | 179.9° |
| O1 | C1 | N1 | H1 | 0.6° | 0.1° |
| O1 | C1 | C2 | C3 | 179.9° | 179.8° |
| O1 | C1 | C2 | H2 | 0.1° | 0.2° |
| C1 | N1 | C5 | H1 | 180.0° | 179.9° |
| N1 | C1 | C2 | C3 | 0.2° | 0.1° |
| N1 | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | N1 | C5 | C4 | 1.4° | 0.5° |
| C1 | N1 | C5 | C6 | 179.2° | 179.6° |
| C2 | C1 | N1 | C5 | 0.5° | 0.1° |
| C2 | C1 | N1 | H1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| N1 | C5 | C4 | C3 | 1.6° | 0.5° |
| N1 | C5 | C4 | C6 | 179.3° | 179.9° |
| N1 | C5 | C4 | C12 | 179.5° | 179.1° |
| N1 | C5 | C6 | C7 | 175.8° | 161.9° |
| N1 | C5 | C6 | H6C1 | 58.9° | 77.8° |
| N1 | C5 | C6 | H6C2 | 50.5° | 41.6° |
| H1 | N1 | C5 | C4 | 178.6° | 179.7° |
| H1 | N1 | C5 | C6 | 0.8° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.3° |
| C2 | C3 | C4 | C12 | 179.9° | 179.4° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | C12 | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 179.1° | 179.5° |
| C3 | C4 | C12 | C11 | 155.7° | 161.9° |
| C3 | C4 | C12 | N2 | 33.8° | 39.5° |
| C3 | C4 | C12 | C13 | 85.1° | 78.7° |
| H3 | C3 | C4 | C5 | 179.0° | 179.8° |
| H3 | C3 | C4 | C12 | 0.1° | 0.5° |
| C4 | C5 | C6 | C7 | 4.9° | 18.0° |
| C4 | C5 | C6 | H6C1 | 120.4° | 102.3° |
| C4 | C5 | C6 | H6C2 | 130.1° | 138.4° |
| C5 | C4 | C12 | C11 | 25.5° | 18.4° |
| C5 | C4 | C12 | N2 | 147.3° | 140.9° |
| C5 | C4 | C12 | C13 | 93.7° | 101.0° |
| C12 | C4 | C5 | C6 | 0.2° | 0.8° |
| C4 | C12 | C11 | C7 | 56.4° | 52.0° |
| C4 | C12 | C11 | C10 | 66.6° | 64.7° |
| C4 | C12 | C11 | N2 | 122.4° | 122.0° |
| C4 | C12 | C11 | C13 | 117.2° | 119.5° |
| C4 | C12 | C11 | H11 | 175.2° | 172.9° |
| C4 | C12 | N2 | C13 | 117.9° | 118.7° |
| C4 | C12 | N2 | C90 | 63.9° | 58.8° |
| C4 | C12 | N2 | HA | 61.4° | 55.7° |
| C4 | C12 | C13 | C14 | 87.7° | 70.5° |
| C4 | C12 | C13 | H131 | 37.5° | 50.1° |
| C4 | C12 | C13 | H132 | 147.0° | 169.6° |
| C5 | C6 | C7 | H6C1 | 125.3° | 120.3° |
| C5 | C6 | C7 | H6C2 | 125.3° | 120.3° |
| C5 | C6 | H6C1 | H6C2 | 116.5° | 119.5° |
| C5 | C6 | C7 | C8 | 84.2° | 68.9° |
| C5 | C6 | C7 | C11 | 35.6° | 51.9° |
| C5 | C6 | C7 | H7 | 155.9° | 170.8° |
| C7 | C6 | H6C1 | H6C2 | 116.6° | 119.5° |
| C6 | C7 | C8 | C11 | 122.0° | 118.9° |
| C6 | C7 | C8 | H7 | 119.9° | 120.3° |
| C6 | C7 | C11 | H7 | 120.3° | 119.0° |
| C6 | C7 | C8 | C14 | 93.6° | 101.6° |
| C6 | C7 | C8 | H8 | 86.4° | 78.4° |
| C6 | C7 | C11 | C10 | 58.9° | 47.6° |
| C6 | C7 | C11 | C12 | 63.5° | 70.6° |
| C6 | C7 | C11 | H11 | 177.7° | 168.3° |
| H6C1 | C6 | C7 | C8 | 150.6° | 170.9° |
| H6C1 | C6 | C7 | C11 | 89.6° | 68.4° |
| H6C1 | C6 | C7 | H7 | 30.7° | 50.6° |
| H6C2 | C6 | C7 | C8 | 41.1° | 51.4° |
| H6C2 | C6 | C7 | C11 | 160.9° | 172.2° |
| H6C2 | C6 | C7 | H7 | 78.8° | 68.9° |
| C8 | C7 | C11 | H7 | 118.1° | 120.8° |
| C7 | C8 | C14 | H8 | 180.0° | 179.9° |
| C8 | C7 | C11 | C10 | 179.4° | 167.8° |
| C8 | C7 | C11 | C12 | 58.2° | 49.6° |
| C8 | C7 | C11 | H11 | 60.6° | 71.6° |
| C7 | C8 | C14 | C13 | 0.2° | 0.2° |
| C7 | C8 | C14 | C15 | 179.4° | 179.5° |
| C11 | C7 | C8 | C14 | 28.4° | 17.3° |
| C11 | C7 | C8 | H8 | 151.6° | 162.7° |
| C7 | C11 | C10 | C9 | 179.3° | 170.0° |
| C7 | C11 | C10 | C12 | 123.0° | 116.5° |
| C7 | C11 | C10 | H11 | 118.8° | 120.7° |
| C7 | C11 | C10 | H101 | 55.5° | 49.9° |
| C7 | C11 | C10 | H102 | 54.0° | 69.9° |
| C7 | C11 | C12 | H11 | 118.8° | 120.9° |
| C7 | C11 | C12 | N2 | 178.8° | 174.0° |
| C7 | C11 | C12 | C13 | 60.7° | 67.5° |
| H7 | C7 | C8 | C14 | 146.5° | 138.1° |
| H7 | C7 | C8 | H8 | 33.5° | 41.8° |
| H7 | C7 | C11 | C10 | 61.3° | 71.4° |
| H7 | C7 | C11 | C12 | 176.3° | 170.4° |
| H7 | C7 | C11 | H11 | 57.5° | 49.3° |
| C8 | C14 | C13 | C12 | 0.6° | 16.9° |
| C8 | C14 | C13 | C15 | 179.7° | 179.7° |
| C8 | C14 | C13 | H131 | 125.9° | 137.3° |
| C8 | C14 | C13 | H132 | 124.7° | 103.2° |
| C8 | C14 | C15 | H151 | 180.0° | 0.1° |
| C8 | C14 | C15 | H152 | 54.7° | 120.0° |
| C8 | C14 | C15 | H153 | 54.7° | 120.0° |
| H8 | C8 | C14 | C13 | 179.8° | 179.8° |
| H8 | C8 | C14 | C15 | 0.6° | 0.6° |
| C10 | C9 | C90 | H9C1 | 125.3° | 119.7° |
| C10 | C9 | C90 | H9C2 | 125.3° | 119.8° |
| C10 | C9 | H9C1 | H9C2 | 117.0° | 120.5° |
| C9 | C10 | C11 | H101 | 125.2° | 120.1° |
| C9 | C10 | C11 | H102 | 125.3° | 120.1° |
| C9 | C10 | H101 | H102 | 117.7° | 119.9° |
| C9 | C10 | C11 | C12 | 56.3° | 53.5° |
| C9 | C10 | C11 | H11 | 61.9° | 69.2° |
| C10 | C9 | C90 | N2 | 56.6° | 63.1° |
| C10 | C9 | C90 | H901 | 68.6° | 56.8° |
| C10 | C9 | C90 | H902 | 178.1° | 177.1° |
| C90 | C9 | H9C1 | H9C2 | 117.0° | 120.4° |
| C90 | C9 | C10 | C11 | 58.8° | 56.2° |
| C90 | C9 | C10 | H101 | 175.9° | 63.9° |
| C90 | C9 | C10 | H102 | 66.4° | 176.2° |
| C9 | C90 | N2 | C12 | 56.5° | 66.4° |
| C9 | C90 | N2 | H901 | 125.3° | 119.9° |
| C9 | C90 | N2 | H902 | 125.3° | 119.8° |
| C9 | C90 | N2 | HA | 178.2° | 179.2° |
| C9 | C90 | H901 | H902 | 118.7° | 120.2° |
| H9C1 | C9 | C10 | C11 | 66.4° | 175.9° |
| H9C1 | C9 | C10 | H101 | 58.8° | 55.8° |
| H9C1 | C9 | C10 | H102 | 168.3° | 64.1° |
| H9C1 | C9 | C90 | N2 | 68.6° | 177.2° |
| H9C1 | C9 | C90 | H901 | 166.1° | 62.9° |
| H9C1 | C9 | C90 | H902 | 56.6° | 57.4° |
| H9C2 | C9 | C10 | C11 | 175.9° | 63.5° |
| H9C2 | C9 | C10 | H101 | 50.6° | 176.3° |
| H9C2 | C9 | C10 | H102 | 58.8° | 56.5° |
| H9C2 | C9 | C90 | N2 | 178.1° | 56.7° |
| H9C2 | C9 | C90 | H901 | 56.6° | 176.6° |
| H9C2 | C9 | C90 | H902 | 52.9° | 63.1° |
| C11 | C10 | H101 | H102 | 117.7° | 119.8° |
| C10 | C11 | C12 | H11 | 118.2° | 122.4° |
| C10 | C11 | C12 | N2 | 55.7° | 57.4° |
| C10 | C11 | C12 | C13 | 176.2° | 175.8° |
| H101 | C10 | C11 | C12 | 178.5° | 66.6° |
| H101 | C10 | C11 | H11 | 63.3° | 170.6° |
| H102 | C10 | C11 | C12 | 69.0° | 173.6° |
| H102 | C10 | C11 | H11 | 172.8° | 50.8° |
| C11 | C12 | N2 | C13 | 121.4° | 118.9° |
| C11 | C12 | N2 | C90 | 56.8° | 63.6° |
| C11 | C12 | N2 | HA | 177.9° | 178.1° |
| C11 | C12 | C13 | C14 | 30.3° | 50.0° |
| C11 | C12 | C13 | H131 | 155.5° | 170.6° |
| C11 | C12 | C13 | H132 | 95.0° | 69.9° |
| H11 | C11 | C12 | N2 | 62.4° | 65.1° |
| H11 | C11 | C12 | C13 | 58.0° | 53.4° |
| C12 | N2 | C90 | HA | 125.3° | 114.5° |
| N2 | C12 | C13 | C14 | 151.7° | 170.2° |
| N2 | C12 | C13 | H131 | 83.0° | 69.3° |
| N2 | C12 | C13 | H132 | 26.5° | 50.3° |
| C12 | N2 | C90 | H901 | 68.8° | 53.5° |
| C12 | N2 | C90 | H902 | 178.3° | 173.8° |
| C13 | C12 | N2 | C90 | 178.2° | 177.5° |
| C13 | C12 | N2 | HA | 56.5° | 63.1° |
| C12 | C13 | C14 | H131 | 125.2° | 120.4° |
| C12 | C13 | C14 | H132 | 125.3° | 120.1° |
| C12 | C13 | H131 | H132 | 115.9° | 119.6° |
| C12 | C13 | C14 | C15 | 179.7° | 162.8° |
| N2 | C90 | H901 | H902 | 118.6° | 120.2° |
| HA | N2 | C90 | H901 | 56.5° | 61.0° |
| HA | N2 | C90 | H902 | 53.0° | 59.4° |
| C14 | C13 | H131 | H132 | 115.9° | 119.4° |
| C13 | C14 | C15 | H151 | 0.3° | 179.7° |
| C13 | C14 | C15 | H152 | 125.0° | 60.3° |
| C13 | C14 | C15 | H153 | 125.6° | 59.7° |
| H131 | C13 | C14 | C15 | 54.4° | 42.4° |
| H132 | C13 | C14 | C15 | 55.0° | 77.1° |
| C14 | C15 | H151 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H153 | 125.3° | 120.0° |
| C14 | C15 | H152 | H153 | 112.6° | 120.0° |
| H151 | C15 | H152 | H153 | 112.6° | 120.0° |
