CV3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C07 | doub | 1.38Å | 1.58Å | Aromatic |
| C13 | C11 | sing | 1.40Å | 1.50Å | Aromatic |
| C07 | C14 | sing | 1.39Å | 1.62Å | Aromatic |
| N10 | C11 | sing | 1.38Å | 1.67Å | |
| N10 | C06 | sing | 1.33Å | 1.50Å | |
| O09 | C06 | doub | 1.22Å | 1.13Å | |
| C11 | C12 | doub | 1.39Å | 1.67Å | Aromatic |
| C06 | C02 | sing | 1.47Å | 1.53Å | |
| C14 | C15 | doub | 1.37Å | 1.57Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.52Å | Aromatic |
| C12 | C01 | sing | 1.47Å | 1.44Å | |
| C02 | C03 | doub | 1.35Å | 1.34Å | |
| C02 | N16 | sing | 1.40Å | 1.29Å | |
| C03 | C19 | sing | 1.47Å | 1.47Å | |
| C01 | N16 | sing | 1.33Å | 1.27Å | |
| C01 | O18 | doub | 1.22Å | 1.17Å | |
| N16 | C17 | sing | 1.46Å | 1.54Å | |
| C19 | C04 | doub | 1.40Å | 1.52Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.54Å | Aromatic |
| C04 | C23 | sing | 1.38Å | 1.51Å | Aromatic |
| C20 | C05 | doub | 1.38Å | 1.52Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.55Å | Aromatic |
| C05 | C21 | sing | 1.38Å | 1.56Å | Aromatic |
| C21 | C08 | sing | 1.51Å | 1.41Å | |
| F82 | C08 | sing | 1.40Å | 0.93Å | |
| C08 | F83 | sing | 1.40Å | 0.96Å | |
| C08 | F81 | sing | 1.40Å | 0.94Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C13 | C11 | 119.3° | 120.8° |
| C13 | C07 | C14 | 119.9° | 120.1° |
| C07 | C13 | H131 | 120.4° | 119.6° |
| C13 | C07 | H071 | 120.1° | 119.9° |
| C13 | C11 | N10 | 119.5° | 116.8° |
| C13 | C11 | C12 | 121.8° | 119.2° |
| C11 | C13 | H131 | 120.4° | 119.6° |
| C07 | C14 | C15 | 119.7° | 120.0° |
| C14 | C07 | H071 | 120.0° | 120.0° |
| C07 | C14 | H141 | 120.1° | 120.0° |
| C11 | N10 | C06 | 116.4° | 125.4° |
| N10 | C11 | C12 | 118.8° | 124.0° |
| C11 | N10 | H101 | 121.8° | 117.3° |
| N10 | C06 | O09 | 120.4° | 119.8° |
| N10 | C06 | C02 | 117.0° | 120.5° |
| C06 | N10 | H101 | 121.8° | 117.3° |
| O09 | C06 | C02 | 122.4° | 119.7° |
| C11 | C12 | C15 | 118.8° | 119.2° |
| C11 | C12 | C01 | 118.2° | 123.8° |
| C06 | C02 | C03 | 116.4° | 121.3° |
| C06 | C02 | N16 | 122.8° | 117.4° |
| C14 | C15 | C12 | 120.6° | 120.7° |
| C14 | C15 | H151 | 119.7° | 119.7° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| C15 | C12 | C01 | 123.0° | 117.1° |
| C12 | C15 | H151 | 119.7° | 119.6° |
| C12 | C01 | N16 | 129.8° | 124.4° |
| C12 | C01 | O18 | 104.2° | 117.8° |
| C03 | C02 | N16 | 120.4° | 121.3° |
| C02 | C03 | C19 | 122.1° | 120.0° |
| C02 | C03 | H031 | 119.0° | 120.0° |
| C02 | N16 | C01 | 124.1° | 120.2° |
| C02 | N16 | C17 | 118.6° | 119.9° |
| C03 | C19 | C04 | 115.1° | 120.1° |
| C03 | C19 | C20 | 121.1° | 120.2° |
| C19 | C03 | H031 | 118.9° | 120.0° |
| N16 | C01 | O18 | 126.0° | 117.7° |
| C01 | N16 | C17 | 115.9° | 119.9° |
| N16 | C17 | H172 | 109.5° | 109.5° |
| N16 | C17 | H171 | 109.5° | 109.5° |
| N16 | C17 | H173 | 109.4° | 109.5° |
| C04 | C19 | C20 | 123.6° | 119.7° |
| C19 | C04 | C23 | 117.9° | 119.8° |
| C19 | C04 | H041 | 121.0° | 120.1° |
| C19 | C20 | C05 | 118.5° | 119.8° |
| C19 | C20 | H201 | 120.7° | 120.1° |
| C04 | C23 | C21 | 120.3° | 120.2° |
| C23 | C04 | H041 | 121.1° | 120.1° |
| C04 | C23 | H231 | 119.8° | 119.9° |
| C20 | C05 | C21 | 118.7° | 120.2° |
| C05 | C20 | H201 | 120.7° | 120.1° |
| C20 | C05 | H051 | 120.6° | 119.9° |
| C23 | C21 | C05 | 120.9° | 120.4° |
| C23 | C21 | C08 | 119.9° | 119.8° |
| C21 | C23 | H231 | 119.9° | 119.9° |
| C05 | C21 | C08 | 119.1° | 119.8° |
| C21 | C05 | H051 | 120.7° | 119.9° |
| C21 | C08 | F82 | 103.3° | 109.4° |
| C21 | C08 | F83 | 117.8° | 109.4° |
| C21 | C08 | F81 | 110.0° | 109.5° |
| F82 | C08 | F83 | 108.1° | 109.4° |
| F82 | C08 | F81 | 110.2° | 109.5° |
| F83 | C08 | F81 | 107.2° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C13 | C11 | H131 | 180.0° | 179.7° |
| C13 | C07 | C14 | H071 | 180.0° | 179.9° |
| C07 | C13 | C11 | N10 | 179.5° | 179.7° |
| C07 | C13 | C11 | C12 | 0.5° | 0.1° |
| C13 | C07 | C14 | C15 | 0.0° | 0.0° |
| C13 | C07 | C14 | H141 | 180.0° | 179.9° |
| C11 | C13 | C07 | C14 | 0.1° | 0.0° |
| C13 | C11 | N10 | C12 | 179.0° | 179.8° |
| C13 | C11 | N10 | C06 | 129.0° | 139.2° |
| C13 | C11 | C12 | C15 | 0.8° | 0.2° |
| C13 | C11 | C12 | C01 | 179.0° | 179.6° |
| C11 | C13 | C07 | H071 | 179.9° | 179.9° |
| C13 | C11 | N10 | H101 | 51.0° | 40.7° |
| C07 | C14 | C15 | H141 | 180.0° | 179.9° |
| C07 | C14 | C15 | C12 | 0.3° | 0.1° |
| C14 | C07 | C13 | H131 | 179.9° | 179.7° |
| C07 | C14 | C15 | H151 | 179.7° | 180.0° |
| C11 | N10 | C06 | H101 | 180.0° | 179.9° |
| C11 | N10 | C06 | O09 | 142.9° | 172.3° |
| C11 | N10 | C06 | C02 | 32.2° | 7.7° |
| N10 | C11 | C12 | C15 | 179.8° | 179.6° |
| N10 | C11 | C12 | C01 | 1.9° | 0.6° |
| N10 | C11 | C13 | H131 | 0.5° | 0.0° |
| N10 | C06 | O09 | C02 | 174.8° | 180.0° |
| C06 | N10 | C11 | C12 | 52.0° | 41.0° |
| N10 | C06 | C02 | C03 | 143.3° | 121.3° |
| N10 | C06 | C02 | N16 | 43.5° | 58.8° |
| O09 | C06 | C02 | C03 | 31.6° | 58.7° |
| O09 | C06 | C02 | N16 | 141.5° | 121.2° |
| O09 | C06 | N10 | H101 | 37.1° | 7.6° |
| C11 | C12 | C15 | C14 | 0.7° | 0.2° |
| C11 | C12 | C15 | C01 | 178.1° | 179.9° |
| C11 | C12 | C01 | N16 | 37.8° | 40.2° |
| C11 | C12 | C01 | O18 | 142.9° | 139.8° |
| C12 | C11 | C13 | H131 | 179.5° | 179.8° |
| C11 | C12 | C15 | H151 | 179.3° | 179.9° |
| C12 | C11 | N10 | H101 | 128.0° | 139.1° |
| C06 | C02 | C03 | N16 | 173.3° | 179.9° |
| C06 | C02 | C03 | C19 | 179.0° | 171.9° |
| C06 | C02 | N16 | C01 | 72.1° | 58.3° |
| C06 | C02 | N16 | C17 | 93.4° | 121.7° |
| C06 | C02 | C03 | H031 | 0.9° | 8.1° |
| C02 | C06 | N10 | H101 | 147.8° | 172.4° |
| C14 | C15 | C12 | H151 | 180.0° | 179.9° |
| C14 | C15 | C12 | C01 | 178.8° | 179.6° |
| C15 | C14 | C07 | H071 | 180.0° | 179.9° |
| C15 | C12 | C01 | N16 | 140.4° | 139.6° |
| C15 | C12 | C01 | O18 | 38.9° | 40.4° |
| C12 | C15 | C14 | H141 | 179.7° | 180.0° |
| C12 | C01 | N16 | C02 | 4.6° | 5.4° |
| C12 | C01 | N16 | O18 | 179.2° | 180.0° |
| C12 | C01 | N16 | C17 | 161.3° | 174.5° |
| C01 | C12 | C15 | H151 | 1.2° | 0.3° |
| C02 | C03 | C19 | H031 | 180.0° | 180.0° |
| C03 | C02 | N16 | C01 | 115.0° | 121.7° |
| C03 | C02 | N16 | C17 | 79.5° | 58.2° |
| C02 | C03 | C19 | C04 | 53.9° | 150.1° |
| C02 | C03 | C19 | C20 | 131.5° | 30.1° |
| N16 | C02 | C03 | C19 | 7.6° | 8.2° |
| C02 | N16 | C01 | C17 | 165.9° | 180.0° |
| C02 | N16 | C01 | O18 | 174.6° | 174.6° |
| C02 | N16 | C17 | H172 | 180.0° | 175.4° |
| C02 | N16 | C17 | H171 | 60.0° | 64.6° |
| C02 | N16 | C17 | H173 | 60.0° | 55.4° |
| N16 | C02 | C03 | H031 | 172.4° | 171.8° |
| C03 | C19 | C04 | C20 | 174.4° | 179.9° |
| C03 | C19 | C04 | C23 | 177.4° | 179.5° |
| C03 | C19 | C20 | C05 | 176.4° | 180.0° |
| C03 | C19 | C20 | H201 | 3.6° | 0.4° |
| C03 | C19 | C04 | H041 | 2.6° | 0.2° |
| C01 | N16 | C17 | H172 | 13.3° | 4.5° |
| C01 | N16 | C17 | H171 | 106.7° | 115.5° |
| C01 | N16 | C17 | H173 | 133.3° | 124.6° |
| O18 | C01 | N16 | C17 | 19.5° | 5.5° |
| N16 | C17 | H172 | H171 | 120.0° | 120.0° |
| N16 | C17 | H172 | H173 | 120.0° | 120.0° |
| N16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C19 | C04 | C23 | H041 | 180.0° | 179.3° |
| C04 | C19 | C20 | C05 | 2.3° | 0.1° |
| C19 | C04 | C23 | C21 | 1.4° | 0.7° |
| C04 | C19 | C20 | H201 | 177.7° | 179.7° |
| C04 | C19 | C03 | H031 | 126.1° | 30.0° |
| C19 | C04 | C23 | H231 | 178.6° | 179.2° |
| C20 | C19 | C04 | C23 | 3.0° | 0.4° |
| C19 | C20 | C05 | H201 | 180.0° | 179.6° |
| C19 | C20 | C05 | C21 | 0.2° | 0.3° |
| C20 | C19 | C03 | H031 | 48.5° | 149.9° |
| C20 | C19 | C04 | H041 | 177.0° | 179.7° |
| C19 | C20 | C05 | H051 | 179.9° | 179.7° |
| C04 | C23 | C21 | H231 | 180.0° | 179.9° |
| C04 | C23 | C21 | C05 | 0.6° | 0.5° |
| C04 | C23 | C21 | C08 | 179.3° | 179.5° |
| C20 | C05 | C21 | C23 | 1.2° | 0.0° |
| C20 | C05 | C21 | H051 | 180.0° | 180.0° |
| C20 | C05 | C21 | C08 | 179.9° | 180.0° |
| C23 | C21 | C05 | C08 | 178.7° | 180.0° |
| C23 | C21 | C08 | F82 | 109.2° | 150.0° |
| C23 | C21 | C08 | F83 | 10.0° | 90.0° |
| C23 | C21 | C08 | F81 | 133.2° | 30.0° |
| C21 | C23 | C04 | H041 | 178.6° | 180.0° |
| C23 | C21 | C05 | H051 | 178.7° | 180.0° |
| C05 | C21 | C08 | F82 | 69.5° | 29.9° |
| C05 | C21 | C08 | F83 | 171.3° | 90.0° |
| C05 | C21 | C08 | F81 | 48.1° | 150.0° |
| C21 | C05 | C20 | H201 | 179.8° | 179.9° |
| C05 | C21 | C23 | H231 | 179.4° | 179.4° |
| C21 | C08 | F82 | F83 | 125.6° | 119.9° |
| C21 | C08 | F82 | F81 | 117.5° | 120.0° |
| C21 | C08 | F83 | F81 | 124.6° | 120.0° |
| C08 | C21 | C05 | H051 | 0.0° | 0.0° |
| C08 | C21 | C23 | H231 | 0.7° | 0.6° |
| F82 | C08 | F83 | F81 | 118.8° | 120.1° |
| H131 | C13 | C07 | H071 | 0.1° | 0.3° |
| H151 | C15 | C14 | H141 | 0.3° | 0.1° |
| H172 | C17 | H171 | H173 | 120.0° | 120.0° |
| H201 | C20 | C05 | H051 | 0.1° | 0.1° |
| H041 | C04 | C23 | H231 | 1.4° | 0.1° |
| H071 | C07 | C14 | H141 | 0.0° | 0.2° |
