CWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.22Å | 1.25Å | |
| C12 | C14 | sing | 1.47Å | 1.55Å | |
| C12 | N11 | sing | 1.35Å | 1.47Å | |
| C14 | C23 | sing | 1.47Å | 1.50Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C18 | doub | 1.41Å | 1.43Å | Aromatic |
| C22 | C21 | doub | 1.37Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N16 | sing | 1.37Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.46Å | 1.46Å | |
| N16 | N15 | sing | 1.28Å | 1.36Å | Aromatic |
| N11 | C09 | sing | 1.46Å | 1.46Å | |
| C09 | C10 | sing | 1.52Å | 1.43Å | |
| C09 | C08 | sing | 1.52Å | 1.49Å | |
| C10 | C03 | sing | 1.53Å | 1.50Å | |
| C03 | N02 | sing | 1.46Å | 1.48Å | |
| C03 | C04 | sing | 1.52Å | 1.48Å | |
| C08 | C07 | sing | 1.53Å | 1.49Å | |
| C07 | N02 | sing | 1.46Å | 1.44Å | |
| C07 | C06 | sing | 1.52Å | 1.53Å | |
| N02 | C01 | sing | 1.45Å | 1.41Å | |
| C06 | C05 | sing | 1.52Å | 1.53Å | |
| C05 | C04 | sing | 1.52Å | 1.51Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.11Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.10Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.10Å | 1.10Å | |
| C07 | H07 | sing | 1.10Å | 1.10Å | |
| C06 | H061 | sing | 1.10Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C14 | 119.2° | 120.0° |
| O13 | C12 | N11 | 120.0° | 120.0° |
| C14 | C12 | N11 | 118.1° | 120.0° |
| C12 | C14 | C23 | 127.4° | 126.8° |
| C12 | C14 | N15 | 126.3° | 126.9° |
| C12 | N11 | C09 | 124.3° | 120.0° |
| C12 | N11 | H11 | 117.9° | 119.9° |
| C23 | C14 | N15 | 106.3° | 106.3° |
| C14 | C23 | C22 | 135.1° | 135.6° |
| C14 | C23 | C18 | 105.0° | 104.3° |
| C14 | N15 | N16 | 111.3° | 112.0° |
| C22 | C23 | C18 | 119.9° | 120.1° |
| C23 | C22 | C21 | 119.7° | 119.5° |
| C23 | C22 | H22 | 120.1° | 120.2° |
| C23 | C18 | C19 | 120.1° | 119.2° |
| C23 | C18 | N16 | 107.4° | 106.1° |
| C22 | C21 | C20 | 120.2° | 120.5° |
| C21 | C22 | H22 | 120.1° | 120.3° |
| C22 | C21 | H21 | 119.9° | 119.7° |
| C21 | C20 | C19 | 120.1° | 120.9° |
| C20 | C21 | H21 | 119.9° | 119.8° |
| C21 | C20 | H20 | 120.0° | 119.5° |
| C20 | C19 | C18 | 119.9° | 119.8° |
| C19 | C20 | H20 | 120.0° | 119.6° |
| C20 | C19 | H19 | 120.0° | 120.1° |
| C19 | C18 | N16 | 132.5° | 134.7° |
| C18 | C19 | H19 | 120.0° | 120.1° |
| C18 | N16 | C17 | 124.9° | 124.4° |
| C18 | N16 | N15 | 110.0° | 111.3° |
| C17 | N16 | N15 | 125.1° | 124.3° |
| N16 | C17 | H171 | 109.5° | 109.5° |
| N16 | C17 | H172 | 109.5° | 109.5° |
| N16 | C17 | H173 | 109.5° | 109.5° |
| N11 | C09 | C10 | 106.3° | 111.9° |
| N11 | C09 | C08 | 110.5° | 111.9° |
| C09 | N11 | H11 | 117.8° | 120.0° |
| N11 | C09 | H09 | 109.8° | 106.4° |
| C10 | C09 | C08 | 110.6° | 112.6° |
| C09 | C10 | C03 | 111.8° | 112.1° |
| C10 | C09 | H09 | 110.3° | 106.8° |
| C09 | C10 | H101 | 108.9° | 109.5° |
| C09 | C10 | H102 | 108.9° | 109.4° |
| C09 | C08 | C07 | 110.7° | 112.0° |
| C08 | C09 | H09 | 109.3° | 106.8° |
| C09 | C08 | H081 | 109.1° | 109.4° |
| C09 | C08 | H082 | 109.1° | 109.5° |
| C10 | C03 | N02 | 112.2° | 109.0° |
| C10 | C03 | C04 | 111.2° | 110.6° |
| C03 | C10 | H101 | 108.9° | 108.8° |
| C03 | C10 | H102 | 108.9° | 108.8° |
| C10 | C03 | H03 | 109.3° | 107.9° |
| N02 | C03 | C04 | 104.8° | 112.1° |
| C03 | N02 | C07 | 112.2° | 112.0° |
| C03 | N02 | C01 | 119.8° | 115.8° |
| N02 | C03 | H03 | 109.7° | 108.6° |
| C03 | C04 | C05 | 113.6° | 112.9° |
| C04 | C03 | H03 | 109.6° | 108.5° |
| C03 | C04 | H041 | 108.5° | 110.4° |
| C03 | C04 | H042 | 108.5° | 108.3° |
| C08 | C07 | N02 | 113.1° | 109.0° |
| C08 | C07 | C06 | 110.3° | 110.7° |
| C07 | C08 | H081 | 109.1° | 108.8° |
| C07 | C08 | H082 | 109.2° | 108.8° |
| C08 | C07 | H07 | 108.7° | 107.9° |
| N02 | C07 | C06 | 106.9° | 112.1° |
| C07 | N02 | C01 | 114.8° | 115.8° |
| N02 | C07 | H07 | 109.4° | 108.6° |
| C07 | C06 | C05 | 109.3° | 112.9° |
| C06 | C07 | H07 | 108.2° | 108.5° |
| C07 | C06 | H061 | 109.5° | 108.2° |
| C07 | C06 | H062 | 109.5° | 110.4° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.4° | 109.4° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C06 | C05 | C04 | 114.4° | 113.2° |
| C05 | C06 | H061 | 109.5° | 108.4° |
| C05 | C06 | H062 | 109.5° | 110.3° |
| C06 | C05 | H051 | 108.3° | 110.3° |
| C06 | C05 | H052 | 108.2° | 108.3° |
| C05 | C04 | H041 | 108.4° | 110.3° |
| C05 | C04 | H042 | 108.4° | 108.4° |
| C04 | C05 | H051 | 108.2° | 110.3° |
| C04 | C05 | H052 | 108.2° | 108.3° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.4° | 109.4° |
| H101 | C10 | H102 | 109.4° | 108.3° |
| H081 | C08 | H082 | 109.5° | 108.3° |
| H041 | C04 | H042 | 109.4° | 106.4° |
| H061 | C06 | H062 | 109.4° | 106.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.5° | 106.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C14 | N11 | 161.5° | 179.6° |
| O13 | C12 | C14 | C23 | 1.8° | 0.1° |
| O13 | C12 | C14 | N15 | 179.0° | 179.7° |
| O13 | C12 | N11 | C09 | 53.7° | 0.1° |
| O13 | C12 | N11 | H11 | 126.3° | 180.0° |
| C12 | C14 | C23 | N15 | 179.3° | 179.8° |
| C12 | C14 | C23 | C22 | 0.6° | 0.1° |
| C12 | C14 | C23 | C18 | 179.3° | 180.0° |
| C12 | C14 | N15 | N16 | 179.3° | 179.8° |
| C14 | C12 | N11 | C09 | 144.9° | 179.7° |
| C14 | C12 | N11 | H11 | 35.1° | 0.4° |
| N11 | C12 | C14 | C23 | 163.3° | 179.7° |
| N11 | C12 | C14 | N15 | 17.5° | 0.1° |
| C12 | N11 | C09 | H11 | 180.0° | 179.9° |
| C12 | N11 | C09 | C10 | 139.7° | 106.6° |
| C12 | N11 | C09 | C08 | 100.2° | 126.0° |
| C12 | N11 | C09 | H09 | 20.4° | 9.7° |
| C14 | C23 | C22 | C18 | 180.0° | 179.9° |
| C14 | C23 | C22 | C21 | 180.0° | 179.9° |
| C14 | C23 | C18 | C19 | 179.9° | 180.0° |
| C14 | C23 | C18 | N16 | 0.0° | 0.1° |
| C23 | C14 | N15 | N16 | 0.0° | 0.4° |
| C14 | C23 | C22 | H22 | 0.0° | 0.1° |
| N15 | C14 | C23 | C22 | 179.9° | 179.7° |
| N15 | C14 | C23 | C18 | 0.0° | 0.2° |
| C14 | N15 | N16 | C18 | 0.0° | 0.5° |
| C14 | N15 | N16 | C17 | 179.8° | 179.9° |
| C23 | C22 | C21 | H22 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C18 | C19 | 0.0° | 0.0° |
| C22 | C23 | C18 | N16 | 179.9° | 180.0° |
| C23 | C22 | C21 | H21 | 179.9° | 180.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C18 | C19 | C20 | 0.1° | 0.0° |
| C23 | C18 | C19 | N16 | 179.9° | 180.0° |
| C23 | C18 | N16 | C17 | 179.8° | 180.0° |
| C23 | C18 | N16 | N15 | 0.0° | 0.3° |
| C18 | C23 | C22 | H22 | 179.9° | 180.0° |
| C23 | C18 | C19 | H19 | 179.9° | 179.9° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | N16 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C19 | C18 | N16 | C17 | 0.1° | 0.0° |
| C19 | C18 | N16 | N15 | 179.9° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C18 | N16 | C17 | N15 | 179.8° | 179.7° |
| N16 | C18 | C19 | H19 | 0.0° | 0.1° |
| C18 | N16 | C17 | H171 | 179.8° | 90.0° |
| C18 | N16 | C17 | H172 | 60.2° | 150.0° |
| C18 | N16 | C17 | H173 | 59.8° | 30.1° |
| N16 | C17 | H171 | H172 | 120.0° | 120.0° |
| N16 | C17 | H171 | H173 | 120.0° | 120.0° |
| N16 | C17 | H172 | H173 | 120.0° | 120.0° |
| N15 | N16 | C17 | H171 | 0.0° | 89.7° |
| N15 | N16 | C17 | H172 | 120.0° | 30.3° |
| N15 | N16 | C17 | H173 | 120.0° | 150.3° |
| N11 | C09 | C10 | C08 | 120.0° | 127.0° |
| N11 | C09 | C10 | H09 | 119.0° | 116.1° |
| N11 | C09 | C08 | H09 | 120.9° | 116.1° |
| N11 | C09 | C10 | C03 | 176.5° | 80.3° |
| N11 | C09 | C08 | C07 | 174.2° | 80.3° |
| N11 | C09 | C10 | H101 | 56.1° | 40.5° |
| N11 | C09 | C10 | H102 | 63.1° | 159.0° |
| N11 | C09 | C08 | H081 | 65.6° | 159.0° |
| N11 | C09 | C08 | H082 | 54.0° | 40.5° |
| C10 | C09 | C08 | H09 | 121.6° | 116.9° |
| C09 | C10 | C03 | H101 | 120.4° | 121.2° |
| C09 | C10 | C03 | H102 | 120.4° | 121.1° |
| C09 | C10 | C03 | N02 | 3.3° | 54.1° |
| C09 | C10 | C03 | C04 | 120.2° | 69.6° |
| C10 | C09 | C08 | C07 | 56.7° | 46.8° |
| C10 | C09 | N11 | H11 | 40.3° | 73.4° |
| C09 | C10 | H101 | H102 | 118.9° | 119.2° |
| C10 | C09 | C08 | H081 | 176.9° | 74.0° |
| C10 | C09 | C08 | H082 | 63.4° | 167.6° |
| C09 | C10 | C03 | H03 | 118.6° | 171.9° |
| C08 | C09 | C10 | C03 | 56.5° | 46.8° |
| C09 | C08 | C07 | H081 | 120.2° | 121.1° |
| C09 | C08 | C07 | H082 | 120.2° | 121.2° |
| C09 | C08 | C07 | N02 | 2.3° | 54.2° |
| C09 | C08 | C07 | C06 | 122.0° | 69.5° |
| C08 | C09 | N11 | H11 | 79.8° | 54.0° |
| C08 | C09 | C10 | H101 | 63.9° | 167.6° |
| C08 | C09 | C10 | H102 | 176.9° | 73.9° |
| C09 | C08 | H081 | H082 | 119.4° | 119.2° |
| C09 | C08 | C07 | H07 | 119.5° | 172.0° |
| C10 | C03 | N02 | C04 | 120.7° | 122.8° |
| C10 | C03 | N02 | H03 | 121.7° | 117.3° |
| C10 | C03 | C04 | H03 | 121.0° | 118.2° |
| C10 | C03 | N02 | C07 | 50.9° | 64.2° |
| C10 | C03 | N02 | C01 | 170.1° | 159.9° |
| C10 | C03 | C04 | C05 | 66.8° | 115.8° |
| C03 | C10 | C09 | H09 | 64.5° | 163.7° |
| C03 | C10 | H101 | H102 | 118.9° | 118.0° |
| C10 | C03 | C04 | H041 | 53.8° | 8.2° |
| C10 | C03 | C04 | H042 | 172.6° | 124.3° |
| N02 | C03 | C04 | H03 | 117.6° | 119.9° |
| C03 | N02 | C07 | C08 | 50.5° | 64.3° |
| C03 | N02 | C07 | C01 | 141.1° | 135.8° |
| C03 | N02 | C07 | C06 | 71.1° | 58.6° |
| N02 | C03 | C04 | C05 | 54.6° | 6.1° |
| N02 | C03 | C10 | H101 | 117.1° | 175.4° |
| N02 | C03 | C10 | H102 | 123.6° | 66.9° |
| N02 | C03 | C04 | H041 | 175.2° | 130.1° |
| N02 | C03 | C04 | H042 | 66.0° | 113.9° |
| C03 | N02 | C07 | H07 | 171.9° | 178.4° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.0° |
| C04 | C03 | N02 | C07 | 69.8° | 58.6° |
| C04 | C03 | N02 | C01 | 69.2° | 77.2° |
| C03 | C04 | C05 | C06 | 46.6° | 43.8° |
| C03 | C04 | C05 | H041 | 120.6° | 124.0° |
| C03 | C04 | C05 | H042 | 120.6° | 119.9° |
| C04 | C03 | C10 | H101 | 0.2° | 51.7° |
| C04 | C03 | C10 | H102 | 119.4° | 169.4° |
| C03 | C04 | H041 | H042 | 118.1° | 117.2° |
| C03 | C04 | C05 | H051 | 167.3° | 80.3° |
| C03 | C04 | C05 | H052 | 74.1° | 163.9° |
| C08 | C07 | N02 | C06 | 121.6° | 122.9° |
| C08 | C07 | N02 | H07 | 121.4° | 117.3° |
| C08 | C07 | C06 | H07 | 118.8° | 118.2° |
| C08 | C07 | N02 | C01 | 168.3° | 159.9° |
| C08 | C07 | C06 | C05 | 68.9° | 115.8° |
| C07 | C08 | C09 | H09 | 64.9° | 163.7° |
| C07 | C08 | H081 | H082 | 119.4° | 118.2° |
| C08 | C07 | C06 | H061 | 171.2° | 124.3° |
| C08 | C07 | C06 | H062 | 51.1° | 8.2° |
| N02 | C07 | C06 | H07 | 117.8° | 119.9° |
| N02 | C07 | C06 | C05 | 54.5° | 6.1° |
| N02 | C07 | C08 | H081 | 122.5° | 66.9° |
| N02 | C07 | C08 | H082 | 117.8° | 175.3° |
| C07 | N02 | C03 | H03 | 172.6° | 178.5° |
| N02 | C07 | C06 | H061 | 65.5° | 113.8° |
| N02 | C07 | C06 | H062 | 174.5° | 130.1° |
| C07 | N02 | C01 | H011 | 42.0° | 165.9° |
| C07 | N02 | C01 | H012 | 78.0° | 45.9° |
| C07 | N02 | C01 | H013 | 162.0° | 74.1° |
| C06 | C07 | N02 | C01 | 70.1° | 77.2° |
| C07 | C06 | C05 | H061 | 120.0° | 119.8° |
| C07 | C06 | C05 | H062 | 120.0° | 124.0° |
| C07 | C06 | C05 | C04 | 44.5° | 43.8° |
| C06 | C07 | C08 | H081 | 117.8° | 169.4° |
| C06 | C07 | C08 | H082 | 1.8° | 51.6° |
| C07 | C06 | H061 | H062 | 120.1° | 118.6° |
| C07 | C06 | C05 | H051 | 165.2° | 80.3° |
| C07 | C06 | C05 | H052 | 76.3° | 163.9° |
| C01 | N02 | C03 | H03 | 48.4° | 42.7° |
| C01 | N02 | C07 | H07 | 46.9° | 42.6° |
| N02 | C01 | H011 | H012 | 120.0° | 119.9° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C06 | C05 | C04 | H051 | 120.7° | 124.1° |
| C06 | C05 | C04 | H052 | 120.7° | 120.1° |
| C06 | C05 | C04 | H041 | 167.2° | 80.2° |
| C06 | C05 | C04 | H042 | 74.1° | 163.7° |
| C05 | C06 | C07 | H07 | 172.3° | 126.0° |
| C05 | C06 | H061 | H062 | 120.1° | 118.6° |
| C06 | C05 | H051 | H052 | 117.8° | 117.1° |
| C05 | C04 | C03 | H03 | 172.2° | 126.1° |
| C05 | C04 | H041 | H042 | 118.1° | 117.3° |
| C04 | C05 | C06 | H061 | 75.5° | 163.6° |
| C04 | C05 | C06 | H062 | 164.4° | 80.2° |
| C04 | C05 | H051 | H052 | 117.7° | 117.2° |
| H11 | N11 | C09 | H09 | 159.6° | 170.3° |
| H22 | C22 | C21 | H21 | 0.1° | 0.0° |
| H21 | C21 | C20 | H20 | 0.0° | 0.0° |
| H20 | C20 | C19 | H19 | 0.1° | 0.1° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H09 | C09 | C10 | H101 | 175.1° | 75.5° |
| H09 | C09 | C10 | H102 | 55.8° | 43.0° |
| H09 | C09 | C08 | H081 | 55.3° | 42.9° |
| H09 | C09 | C08 | H082 | 174.9° | 75.5° |
| H101 | C10 | C03 | H03 | 121.0° | 66.9° |
| H102 | C10 | C03 | H03 | 1.8° | 50.8° |
| H081 | C08 | C07 | H07 | 0.7° | 50.9° |
| H082 | C08 | C07 | H07 | 120.4° | 66.9° |
| H03 | C03 | C04 | H041 | 67.2° | 110.0° |
| H03 | C03 | C04 | H042 | 51.6° | 6.1° |
| H041 | C04 | C05 | H051 | 72.0° | 155.7° |
| H041 | C04 | C05 | H052 | 46.5° | 39.8° |
| H042 | C04 | C05 | H051 | 46.7° | 39.7° |
| H042 | C04 | C05 | H052 | 165.2° | 76.2° |
| H07 | C07 | C06 | H061 | 52.3° | 6.1° |
| H07 | C07 | C06 | H062 | 67.7° | 110.0° |
| H061 | C06 | C05 | H051 | 45.2° | 39.5° |
| H061 | C06 | C05 | H052 | 163.8° | 76.3° |
| H062 | C06 | C05 | H051 | 74.8° | 155.7° |
| H062 | C06 | C05 | H052 | 43.7° | 39.8° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
