JHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.79Å | |
| C02 | N21 | doub | 1.32Å | 1.46Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.44Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.43Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.43Å | |
| C04 | C07 | sing | 1.41Å | 1.54Å | Aromatic |
| N05 | C06 | sing | 1.46Å | 1.45Å | |
| C07 | N20 | sing | 1.35Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.33Å | Aromatic |
| C08 | N21 | sing | 1.33Å | 1.50Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.45Å | |
| N09 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | C17 | doub | 1.38Å | 1.52Å | Aromatic |
| C15 | O16 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N21 | 118.9° | 118.7° |
| CL01 | C02 | N03 | 121.3° | 118.8° |
| N21 | C02 | N03 | 119.8° | 122.4° |
| C02 | N21 | C08 | 119.4° | 120.6° |
| C02 | N03 | C04 | 120.4° | 121.2° |
| N03 | C04 | N05 | 121.0° | 120.8° |
| N03 | C04 | C07 | 119.4° | 118.5° |
| N05 | C04 | C07 | 119.6° | 120.8° |
| C04 | N05 | C06 | 121.0° | 120.0° |
| C04 | N05 | H051 | 106.5° | 119.9° |
| C04 | C07 | N20 | 132.0° | 134.6° |
| C04 | C07 | C08 | 120.0° | 118.2° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.5° | 109.5° |
| N05 | C06 | H061 | 109.5° | 109.5° |
| C06 | N05 | H051 | 106.5° | 120.1° |
| N20 | C07 | C08 | 108.0° | 107.2° |
| C07 | N20 | C19 | 107.3° | 109.4° |
| C07 | C08 | N09 | 108.7° | 106.0° |
| C07 | C08 | N21 | 120.9° | 119.1° |
| N09 | C08 | N21 | 130.4° | 134.9° |
| C08 | N09 | C10 | 125.1° | 126.3° |
| C08 | N09 | C19 | 107.3° | 107.5° |
| C10 | N09 | C19 | 127.5° | 126.3° |
| N09 | C10 | C11 | 104.8° | 109.5° |
| N09 | C10 | H102 | 110.6° | 109.5° |
| N09 | C10 | H101 | 110.6° | 109.5° |
| N09 | C19 | N20 | 108.7° | 110.0° |
| N09 | C19 | H191 | 125.7° | 125.0° |
| C10 | C11 | C18 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C11 | C10 | H102 | 110.6° | 109.5° |
| C11 | C10 | H101 | 110.6° | 109.5° |
| C18 | C11 | C12 | 119.1° | 120.0° |
| C11 | C18 | C17 | 120.7° | 120.0° |
| C11 | C18 | H181 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.1° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C13 | C14 | C17 | 119.7° | 120.0° |
| C14 | C13 | H131 | 119.9° | 120.0° |
| C15 | C14 | C17 | 119.3° | 120.0° |
| C14 | C15 | O16 | 111.0° | 109.5° |
| C14 | C15 | H151 | 109.1° | 109.5° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| C14 | C17 | C18 | 120.0° | 120.0° |
| C14 | C17 | H171 | 120.0° | 120.0° |
| O16 | C15 | H151 | 109.1° | 109.5° |
| O16 | C15 | H152 | 109.1° | 109.5° |
| C15 | O16 | H161 | 109.5° | 114.0° |
| C18 | C17 | H171 | 120.0° | 120.0° |
| C17 | C18 | H181 | 119.7° | 120.0° |
| N20 | C19 | H191 | 125.6° | 125.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N21 | N03 | 179.8° | 179.6° |
| CL01 | C02 | N03 | C04 | 179.8° | 179.8° |
| CL01 | C02 | N21 | C08 | 179.9° | 179.7° |
| N21 | C02 | N03 | C04 | 0.4° | 0.1° |
| C02 | N21 | C08 | C07 | 0.0° | 0.0° |
| C02 | N21 | C08 | N09 | 179.6° | 180.0° |
| C02 | N03 | C04 | N05 | 179.6° | 180.0° |
| C02 | N03 | C04 | C07 | 0.6° | 0.1° |
| N03 | C02 | N21 | C08 | 0.1° | 0.1° |
| N03 | C04 | N05 | C07 | 179.8° | 179.9° |
| N03 | C04 | N05 | C06 | 15.4° | 0.1° |
| N03 | C04 | C07 | N20 | 179.7° | 180.0° |
| N03 | C04 | C07 | C08 | 0.4° | 0.1° |
| N03 | C04 | N05 | H051 | 137.0° | 179.9° |
| C04 | N05 | C06 | H051 | 121.6° | 180.0° |
| N05 | C04 | C07 | N20 | 0.0° | 0.1° |
| N05 | C04 | C07 | C08 | 179.8° | 180.0° |
| C04 | N05 | C06 | H062 | 180.0° | 60.0° |
| C04 | N05 | C06 | H063 | 60.0° | 60.0° |
| C04 | N05 | C06 | H061 | 60.0° | 180.0° |
| C07 | C04 | N05 | C06 | 164.9° | 180.0° |
| C04 | C07 | N20 | C08 | 179.8° | 179.9° |
| C04 | C07 | C08 | N09 | 179.8° | 180.0° |
| C04 | C07 | C08 | N21 | 0.1° | 0.1° |
| C04 | C07 | N20 | C19 | 179.8° | 180.0° |
| C07 | C04 | N05 | H051 | 43.2° | 0.0° |
| N05 | C06 | H062 | H063 | 120.0° | 120.0° |
| N05 | C06 | H062 | H061 | 120.0° | 120.0° |
| N05 | C06 | H063 | H061 | 120.0° | 120.0° |
| N20 | C07 | C08 | N09 | 0.3° | 0.1° |
| N20 | C07 | C08 | N21 | 180.0° | 180.0° |
| C07 | N20 | C19 | N09 | 0.4° | 0.1° |
| C07 | N20 | C19 | H191 | 179.6° | 180.0° |
| C07 | C08 | N09 | N21 | 179.6° | 180.0° |
| C07 | C08 | N09 | C10 | 178.9° | 180.0° |
| C07 | C08 | N09 | C19 | 0.6° | 0.0° |
| C08 | C07 | N20 | C19 | 0.1° | 0.1° |
| C08 | N09 | C10 | C19 | 178.0° | 180.0° |
| C08 | N09 | C10 | C11 | 91.9° | 85.0° |
| C08 | N09 | C19 | N20 | 0.6° | 0.0° |
| C08 | N09 | C10 | H102 | 27.3° | 35.0° |
| C08 | N09 | C10 | H101 | 148.8° | 155.0° |
| C08 | N09 | C19 | H191 | 179.4° | 180.0° |
| N21 | C08 | N09 | C10 | 1.4° | 0.0° |
| N21 | C08 | N09 | C19 | 179.8° | 180.0° |
| N09 | C10 | C11 | H102 | 119.3° | 120.0° |
| N09 | C10 | C11 | H101 | 119.3° | 120.0° |
| N09 | C10 | C11 | C18 | 99.0° | 90.0° |
| N09 | C10 | C11 | C12 | 79.5° | 89.2° |
| C10 | N09 | C19 | N20 | 178.9° | 180.0° |
| N09 | C10 | H102 | H101 | 122.2° | 120.0° |
| C10 | N09 | C19 | H191 | 1.1° | 0.0° |
| C19 | N09 | C10 | C11 | 86.1° | 95.0° |
| N09 | C19 | N20 | H191 | 180.0° | 180.0° |
| C19 | N09 | C10 | H102 | 154.6° | 145.0° |
| C19 | N09 | C10 | H101 | 33.2° | 25.0° |
| C10 | C11 | C18 | C12 | 178.5° | 179.2° |
| C10 | C11 | C12 | C13 | 179.0° | 179.7° |
| C10 | C11 | C18 | C17 | 179.3° | 180.0° |
| C11 | C10 | H102 | H101 | 122.2° | 120.0° |
| C10 | C11 | C12 | H121 | 1.0° | 0.2° |
| C10 | C11 | C18 | H181 | 0.7° | 0.0° |
| C18 | C11 | C12 | C13 | 0.6° | 0.5° |
| C11 | C18 | C17 | C14 | 0.4° | 0.6° |
| C11 | C18 | C17 | H181 | 180.0° | 180.0° |
| C18 | C11 | C10 | H102 | 141.7° | 150.0° |
| C18 | C11 | C10 | H101 | 20.3° | 30.0° |
| C11 | C18 | C17 | H171 | 179.6° | 180.0° |
| C18 | C11 | C12 | H121 | 179.5° | 179.5° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C18 | C17 | 0.8° | 0.8° |
| C12 | C11 | C10 | H102 | 39.8° | 30.8° |
| C12 | C11 | C10 | H101 | 161.3° | 150.8° |
| C11 | C12 | C13 | H131 | 180.0° | 179.9° |
| C12 | C11 | C18 | H181 | 179.2° | 179.2° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 179.8° | 179.8° |
| C12 | C13 | C14 | C17 | 0.4° | 0.2° |
| C13 | C14 | C15 | C17 | 179.4° | 179.9° |
| C13 | C14 | C15 | O16 | 34.3° | 90.0° |
| C13 | C14 | C17 | C18 | 0.2° | 0.1° |
| C13 | C14 | C15 | H151 | 154.5° | 150.0° |
| C13 | C14 | C15 | H152 | 86.0° | 30.0° |
| C13 | C14 | C17 | H171 | 179.8° | 179.5° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C14 | C15 | O16 | H151 | 120.2° | 120.0° |
| C14 | C15 | O16 | H152 | 120.3° | 120.0° |
| C15 | C14 | C17 | C18 | 179.6° | 179.9° |
| C15 | C14 | C13 | H131 | 0.3° | 0.0° |
| C14 | C15 | H151 | H152 | 119.3° | 120.0° |
| C15 | C14 | C17 | H171 | 0.4° | 0.5° |
| C14 | C15 | O16 | H161 | 180.0° | 180.0° |
| C17 | C14 | C15 | O16 | 146.4° | 90.0° |
| C14 | C17 | C18 | H171 | 180.0° | 179.4° |
| C17 | C14 | C13 | H131 | 179.6° | 179.9° |
| C17 | C14 | C15 | H151 | 26.1° | 30.1° |
| C17 | C14 | C15 | H152 | 93.4° | 150.0° |
| C14 | C17 | C18 | H181 | 179.6° | 179.4° |
| O16 | C15 | H151 | H152 | 119.3° | 120.0° |
| H131 | C13 | C12 | H121 | 0.0° | 0.2° |
| H151 | C15 | O16 | H161 | 59.8° | 60.0° |
| H152 | C15 | O16 | H161 | 59.8° | 60.0° |
| H171 | C17 | C18 | H181 | 0.4° | 0.0° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H062 | C06 | N05 | H051 | 58.4° | 120.0° |
| H063 | C06 | N05 | H051 | 178.4° | 120.0° |
| H061 | C06 | N05 | H051 | 61.6° | 0.0° |
