RV3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C06 | N05 | sing | 1.38Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.40Å | Aromatic |
| N05 | C04 | sing | 1.38Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.47Å | 1.44Å | |
| C04 | C02 | sing | 1.47Å | 1.52Å | |
| O16 | C15 | doub | 1.21Å | 1.18Å | |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C15 | N14 | sing | 1.35Å | 1.45Å | |
| C15 | C17 | sing | 1.48Å | 1.50Å | |
| C25 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.36Å | 1.33Å | Aromatic |
| C24 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| N23 | C22 | doub | 1.30Å | 1.31Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | N21 | sing | 1.38Å | 1.34Å | Aromatic |
| C22 | N21 | sing | 1.36Å | 1.32Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C07 | 121.0° | 120.6° |
| C08 | C09 | C10 | 119.8° | 120.6° |
| C09 | C08 | H081 | 119.5° | 119.7° |
| C08 | C09 | H091 | 120.1° | 119.7° |
| C08 | C07 | C06 | 119.5° | 119.8° |
| C08 | C07 | H071 | 120.3° | 120.1° |
| C07 | C08 | H081 | 119.5° | 119.7° |
| C09 | C10 | C11 | 118.9° | 119.8° |
| C09 | C10 | H101 | 120.5° | 120.1° |
| C10 | C09 | H091 | 120.1° | 119.6° |
| C07 | C06 | C11 | 119.4° | 119.4° |
| C07 | C06 | N05 | 131.3° | 133.2° |
| C06 | C07 | H071 | 120.2° | 120.1° |
| C10 | C11 | C06 | 121.3° | 119.7° |
| C10 | C11 | C12 | 133.2° | 133.4° |
| C11 | C10 | H101 | 120.5° | 120.1° |
| C11 | C06 | N05 | 109.3° | 107.4° |
| C06 | C11 | C12 | 105.5° | 107.0° |
| C06 | N05 | C04 | 109.7° | 108.8° |
| C06 | N05 | H051 | 125.1° | 125.6° |
| C11 | C12 | C13 | 124.8° | 126.2° |
| C11 | C12 | C04 | 107.1° | 107.7° |
| N05 | C04 | C12 | 108.4° | 109.1° |
| N05 | C04 | C02 | 124.6° | 125.4° |
| C04 | N05 | H051 | 125.1° | 125.6° |
| C13 | C12 | C04 | 128.1° | 126.1° |
| C12 | C13 | N14 | 114.7° | 109.5° |
| C12 | C13 | H131 | 108.2° | 109.4° |
| C12 | C13 | H132 | 108.1° | 109.5° |
| C12 | C04 | C02 | 127.0° | 125.4° |
| C13 | N14 | C15 | 122.2° | 120.0° |
| N14 | C13 | H131 | 108.1° | 109.4° |
| N14 | C13 | H132 | 108.1° | 109.5° |
| C13 | N14 | H141 | 118.9° | 120.0° |
| C04 | C02 | O03 | 118.2° | 120.0° |
| C04 | C02 | O01 | 120.2° | 120.0° |
| O16 | C15 | N14 | 121.6° | 120.0° |
| O16 | C15 | C17 | 124.8° | 120.0° |
| O03 | C02 | O01 | 121.6° | 120.0° |
| C02 | O01 | H2 | 109.5° | 117.1° |
| N14 | C15 | C17 | 113.0° | 120.0° |
| C15 | N14 | H141 | 118.9° | 120.0° |
| C15 | C17 | C25 | 116.2° | 119.9° |
| C15 | C17 | C18 | 122.5° | 119.9° |
| C17 | C25 | C24 | 119.7° | 119.5° |
| C25 | C17 | C18 | 120.7° | 120.2° |
| C17 | C25 | H251 | 120.1° | 120.2° |
| C25 | C24 | N23 | 132.3° | 133.5° |
| C25 | C24 | C20 | 120.6° | 119.6° |
| C24 | C25 | H251 | 120.1° | 120.3° |
| C17 | C18 | C19 | 119.6° | 120.4° |
| C17 | C18 | H181 | 120.2° | 119.8° |
| N23 | C24 | C20 | 107.1° | 106.9° |
| C24 | N23 | C22 | 108.3° | 109.5° |
| C24 | C20 | C19 | 119.8° | 120.1° |
| C24 | C20 | N21 | 107.0° | 106.0° |
| C18 | C19 | C20 | 119.5° | 120.1° |
| C19 | C18 | H181 | 120.2° | 119.7° |
| C18 | C19 | H191 | 120.2° | 120.0° |
| N23 | C22 | N21 | 110.2° | 110.2° |
| N23 | C22 | H221 | 124.9° | 124.9° |
| C19 | C20 | N21 | 133.2° | 133.9° |
| C20 | C19 | H191 | 120.3° | 119.9° |
| C20 | N21 | C22 | 107.4° | 107.4° |
| C20 | N21 | H211 | 126.3° | 126.3° |
| N21 | C22 | H221 | 124.9° | 124.9° |
| C22 | N21 | H211 | 126.3° | 126.4° |
| H131 | C13 | H132 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.4° | 0.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C09 | C08 | C07 | H071 | 179.6° | 179.9° |
| C07 | C08 | C09 | C10 | 0.4° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C11 | 0.2° | 0.0° |
| C08 | C07 | C06 | N05 | 180.0° | 179.9° |
| C07 | C08 | C09 | H091 | 179.6° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C06 | 0.0° | 0.0° |
| C09 | C10 | C11 | C12 | 179.5° | 180.0° |
| C10 | C09 | C08 | H081 | 179.6° | 179.9° |
| C07 | C06 | C11 | C10 | 0.0° | 0.0° |
| C07 | C06 | C11 | N05 | 179.9° | 179.9° |
| C07 | C06 | C11 | C12 | 179.6° | 179.9° |
| C07 | C06 | N05 | C04 | 179.9° | 179.9° |
| C06 | C07 | C08 | H081 | 179.6° | 179.9° |
| C07 | C06 | N05 | H051 | 0.1° | 0.1° |
| C10 | C11 | C06 | C12 | 179.6° | 180.0° |
| C10 | C11 | C06 | N05 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 1.5° | 0.1° |
| C10 | C11 | C12 | C04 | 179.8° | 179.8° |
| C11 | C10 | C09 | H091 | 179.8° | 180.0° |
| C11 | C06 | N05 | C04 | 0.3° | 0.0° |
| C06 | C11 | C12 | C13 | 178.9° | 179.9° |
| C06 | C11 | C12 | C04 | 0.7° | 0.2° |
| C06 | C11 | C10 | H101 | 180.0° | 180.0° |
| C11 | C06 | C07 | H071 | 179.8° | 179.9° |
| C11 | C06 | N05 | H051 | 179.8° | 180.0° |
| N05 | C06 | C11 | C12 | 0.3° | 0.2° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | C12 | 0.7° | 0.1° |
| C06 | N05 | C04 | C02 | 179.6° | 179.8° |
| N05 | C06 | C07 | H071 | 0.0° | 0.0° |
| C11 | C12 | C04 | N05 | 0.8° | 0.2° |
| C11 | C12 | C13 | C04 | 177.9° | 179.6° |
| C11 | C12 | C13 | N14 | 83.7° | 89.6° |
| C11 | C12 | C04 | C02 | 179.7° | 179.7° |
| C11 | C12 | C13 | H131 | 37.1° | 30.3° |
| C11 | C12 | C13 | H132 | 155.5° | 150.3° |
| C12 | C11 | C10 | H101 | 0.5° | 0.1° |
| N05 | C04 | C12 | C13 | 179.0° | 179.9° |
| N05 | C04 | C12 | C02 | 178.9° | 180.0° |
| N05 | C04 | C02 | O03 | 26.7° | 180.0° |
| N05 | C04 | C02 | O01 | 152.0° | 0.0° |
| C12 | C13 | N14 | H131 | 120.8° | 119.9° |
| C12 | C13 | N14 | H132 | 120.8° | 120.1° |
| C13 | C12 | C04 | C02 | 2.1° | 0.1° |
| C12 | C13 | N14 | C15 | 98.7° | 180.0° |
| C12 | C13 | H131 | H132 | 117.6° | 120.0° |
| C12 | C13 | N14 | H141 | 81.3° | 0.1° |
| C04 | C12 | C13 | N14 | 98.4° | 90.0° |
| C12 | C04 | C02 | O03 | 154.6° | 0.0° |
| C12 | C04 | C02 | O01 | 26.8° | 180.0° |
| C04 | C12 | C13 | H131 | 140.8° | 150.1° |
| C04 | C12 | C13 | H132 | 22.4° | 30.1° |
| C12 | C04 | N05 | H051 | 179.3° | 179.8° |
| C13 | N14 | C15 | O16 | 3.0° | 0.1° |
| C13 | N14 | C15 | H141 | 180.0° | 179.9° |
| C13 | N14 | C15 | C17 | 174.8° | 179.9° |
| N14 | C13 | H131 | H132 | 117.6° | 120.0° |
| C04 | C02 | O03 | O01 | 178.6° | 180.0° |
| C02 | C04 | N05 | H051 | 0.4° | 0.2° |
| C04 | C02 | O01 | H2 | 178.6° | 180.0° |
| O16 | C15 | N14 | C17 | 171.9° | 180.0° |
| O16 | C15 | C17 | C25 | 28.9° | 0.0° |
| O16 | C15 | C17 | C18 | 159.2° | 180.0° |
| O16 | C15 | N14 | H141 | 177.0° | 180.0° |
| O03 | C02 | O01 | H2 | 0.0° | 0.0° |
| N14 | C15 | C17 | C25 | 142.7° | 180.0° |
| N14 | C15 | C17 | C18 | 29.2° | 0.0° |
| C15 | N14 | C13 | H131 | 22.1° | 60.1° |
| C15 | N14 | C13 | H132 | 140.5° | 59.9° |
| C15 | C17 | C25 | C18 | 172.1° | 179.9° |
| C15 | C17 | C25 | C24 | 175.4° | 180.0° |
| C15 | C17 | C18 | C19 | 175.3° | 180.0° |
| C15 | C17 | C18 | H181 | 4.7° | 0.3° |
| C15 | C17 | C25 | H251 | 4.6° | 0.0° |
| C17 | C15 | N14 | H141 | 5.2° | 0.0° |
| C17 | C25 | C24 | H251 | 180.0° | 179.9° |
| C17 | C25 | C24 | N23 | 179.1° | 179.6° |
| C17 | C25 | C24 | C20 | 1.3° | 0.3° |
| C25 | C17 | C18 | C19 | 3.8° | 0.1° |
| C25 | C17 | C18 | H181 | 176.2° | 179.8° |
| C24 | C25 | C17 | C18 | 3.3° | 0.1° |
| C25 | C24 | N23 | C20 | 179.7° | 179.3° |
| C25 | C24 | N23 | C22 | 179.9° | 179.5° |
| C25 | C24 | C20 | C19 | 0.2° | 0.5° |
| C25 | C24 | C20 | N21 | 179.7° | 179.8° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 2.2° | 0.2° |
| C17 | C18 | C19 | H191 | 177.8° | 179.7° |
| C18 | C17 | C25 | H251 | 176.7° | 180.0° |
| N23 | C24 | C20 | C19 | 179.5° | 179.9° |
| N23 | C24 | C20 | N21 | 0.0° | 0.4° |
| C24 | N23 | C22 | N21 | 0.3° | 0.1° |
| C24 | N23 | C22 | H221 | 179.7° | 179.7° |
| N23 | C24 | C25 | H251 | 1.0° | 0.5° |
| C24 | C20 | C19 | C18 | 0.2° | 0.5° |
| C20 | C24 | N23 | C22 | 0.2° | 0.2° |
| C24 | C20 | C19 | N21 | 179.3° | 179.6° |
| C24 | C20 | N21 | C22 | 0.2° | 0.4° |
| C24 | C20 | C19 | H191 | 179.8° | 179.5° |
| C20 | C24 | C25 | H251 | 178.7° | 179.8° |
| C24 | C20 | N21 | H211 | 179.8° | 179.5° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 179.1° | 179.9° |
| N23 | C22 | N21 | C20 | 0.3° | 0.4° |
| N23 | C22 | N21 | H221 | 180.0° | 179.6° |
| N23 | C22 | N21 | H211 | 179.7° | 179.6° |
| C19 | C20 | N21 | C22 | 179.6° | 179.9° |
| C20 | C19 | C18 | H181 | 177.8° | 180.0° |
| C19 | C20 | N21 | H211 | 0.4° | 0.2° |
| C20 | N21 | C22 | H211 | 180.0° | 179.9° |
| N21 | C20 | C19 | H191 | 0.9° | 0.1° |
| C20 | N21 | C22 | H221 | 179.7° | 180.0° |
| H181 | C18 | C19 | H191 | 2.2° | 0.0° |
| H131 | C13 | N14 | H141 | 157.9° | 120.0° |
| H132 | C13 | N14 | H141 | 39.5° | 120.0° |
| H101 | C10 | C09 | H091 | 0.2° | 0.0° |
| H071 | C07 | C08 | H081 | 0.4° | 0.0° |
| H081 | C08 | C09 | H091 | 0.4° | 0.1° |
| H221 | C22 | N21 | H211 | 0.3° | 0.1° |
