3K1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | N13 | sing | 1.29Å | 1.34Å | Aromatic |
| N14 | N15 | doub | 1.29Å | 1.34Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | N16 | sing | 1.29Å | 1.34Å | Aromatic |
| C12 | N16 | sing | 1.35Å | 1.32Å | Aromatic |
| C12 | C09 | sing | 1.48Å | 1.50Å | |
| C10 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.50Å | |
| N04 | C05 | doub | 1.32Å | 1.35Å | |
| N04 | C03 | sing | 1.33Å | 1.36Å | |
| C05 | N17 | sing | 1.36Å | 1.34Å | |
| C03 | C02 | doub | 1.37Å | 1.37Å | |
| N17 | C18 | sing | 1.35Å | 1.33Å | |
| C02 | C18 | sing | 1.41Å | 1.40Å | |
| C02 | O01 | sing | 1.36Å | 1.38Å | |
| C18 | O19 | doub | 1.22Å | 1.20Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N17 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | N14 | N15 | 109.2° | 109.6° |
| N14 | N13 | C12 | 106.5° | 107.9° |
| N14 | N15 | N16 | 106.7° | 109.1° |
| N13 | C12 | N16 | 108.8° | 106.4° |
| N13 | C12 | C09 | 127.6° | 126.8° |
| N15 | N16 | C12 | 108.7° | 107.0° |
| N15 | N16 | H161 | 125.6° | 126.4° |
| N16 | C12 | C09 | 123.5° | 126.8° |
| C12 | N16 | H161 | 125.7° | 126.5° |
| C12 | C09 | C10 | 119.6° | 120.0° |
| C12 | C09 | C08 | 118.9° | 120.0° |
| C09 | C10 | C11 | 119.6° | 120.0° |
| C10 | C09 | C08 | 121.5° | 120.0° |
| C09 | C10 | H101 | 120.2° | 120.0° |
| C10 | C11 | C06 | 119.1° | 120.0° |
| C11 | C10 | H101 | 120.2° | 120.0° |
| C10 | C11 | H111 | 120.4° | 120.0° |
| C09 | C08 | C07 | 119.4° | 120.0° |
| C09 | C08 | H081 | 120.3° | 120.0° |
| C11 | C06 | C07 | 121.4° | 120.0° |
| C11 | C06 | C05 | 118.9° | 120.0° |
| C06 | C11 | H111 | 120.5° | 120.0° |
| C08 | C07 | C06 | 118.9° | 120.0° |
| C08 | C07 | H071 | 120.6° | 120.0° |
| C07 | C08 | H081 | 120.3° | 120.0° |
| C07 | C06 | C05 | 119.4° | 120.0° |
| C06 | C07 | H071 | 120.6° | 120.0° |
| C06 | C05 | N04 | 121.6° | 119.4° |
| C06 | C05 | N17 | 114.2° | 119.4° |
| C05 | N04 | C03 | 117.4° | 121.5° |
| N04 | C05 | N17 | 124.0° | 121.2° |
| N04 | C03 | C02 | 120.1° | 120.1° |
| N04 | C03 | H031 | 119.9° | 119.9° |
| C05 | N17 | C18 | 119.7° | 119.8° |
| C05 | N17 | H1 | 120.2° | 120.2° |
| C03 | C02 | C18 | 119.8° | 118.8° |
| C03 | C02 | O01 | 121.1° | 120.6° |
| C02 | C03 | H031 | 119.9° | 120.0° |
| N17 | C18 | C02 | 118.8° | 118.6° |
| N17 | C18 | O19 | 118.5° | 120.7° |
| C18 | N17 | H1 | 120.1° | 120.1° |
| C18 | C02 | O01 | 119.0° | 120.6° |
| C02 | C18 | O19 | 122.7° | 120.7° |
| C02 | O01 | H011 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N14 | N15 | N16 | 0.1° | 0.0° |
| N14 | N13 | C12 | N16 | 2.3° | 0.0° |
| N14 | N13 | C12 | C09 | 179.1° | 179.7° |
| N15 | N14 | N13 | C12 | 1.4° | 0.0° |
| N14 | N15 | N16 | C12 | 1.4° | 0.0° |
| N14 | N15 | N16 | H161 | 178.7° | 179.7° |
| N13 | C12 | N16 | N15 | 2.3° | 0.0° |
| N13 | C12 | N16 | C09 | 177.0° | 179.7° |
| N13 | C12 | C09 | C10 | 24.4° | 179.7° |
| N13 | C12 | C09 | C08 | 155.8° | 0.3° |
| N13 | C12 | N16 | H161 | 177.8° | 179.7° |
| N15 | N16 | C12 | H161 | 180.0° | 179.7° |
| N15 | N16 | C12 | C09 | 179.3° | 179.7° |
| N16 | C12 | C09 | C10 | 159.2° | 0.0° |
| N16 | C12 | C09 | C08 | 20.6° | 180.0° |
| C12 | C09 | C10 | C08 | 179.8° | 180.0° |
| C12 | C09 | C10 | C11 | 179.1° | 179.8° |
| C12 | C09 | C08 | C07 | 179.2° | 180.0° |
| C12 | C09 | C08 | H081 | 0.8° | 0.0° |
| C12 | C09 | C10 | H101 | 0.9° | 0.1° |
| C09 | C12 | N16 | H161 | 0.7° | 0.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C06 | 2.2° | 0.5° |
| C10 | C09 | C08 | C07 | 1.0° | 0.0° |
| C10 | C09 | C08 | H081 | 179.0° | 180.0° |
| C09 | C10 | C11 | H111 | 177.8° | 180.0° |
| C11 | C10 | C09 | C08 | 1.0° | 0.2° |
| C10 | C11 | C06 | H111 | 180.0° | 179.5° |
| C10 | C11 | C06 | C07 | 3.4° | 0.5° |
| C10 | C11 | C06 | C05 | 176.9° | 179.8° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 2.1° | 0.0° |
| C09 | C08 | C07 | H071 | 178.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.0° | 180.0° |
| C11 | C06 | C07 | C08 | 3.3° | 0.3° |
| C11 | C06 | C07 | C05 | 173.5° | 179.7° |
| C11 | C06 | C05 | N04 | 23.5° | 179.7° |
| C11 | C06 | C05 | N17 | 151.6° | 0.3° |
| C11 | C06 | C07 | H071 | 176.7° | 179.8° |
| C06 | C11 | C10 | H101 | 177.8° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 176.8° | 180.0° |
| C07 | C06 | C05 | N04 | 162.9° | 0.0° |
| C07 | C06 | C05 | N17 | 22.1° | 180.0° |
| C06 | C07 | C08 | H081 | 177.9° | 180.0° |
| C07 | C06 | C11 | H111 | 176.6° | 180.0° |
| C06 | C05 | N04 | N17 | 174.5° | 180.0° |
| C06 | C05 | N04 | C03 | 177.8° | 180.0° |
| C06 | C05 | N17 | C18 | 179.2° | 180.0° |
| C05 | C06 | C07 | H071 | 3.2° | 0.1° |
| C05 | C06 | C11 | H111 | 3.0° | 0.3° |
| C06 | C05 | N17 | H1 | 0.8° | 0.0° |
| C05 | N04 | C03 | C02 | 2.0° | 0.0° |
| N04 | C05 | N17 | C18 | 4.3° | 0.1° |
| C05 | N04 | C03 | H031 | 178.0° | 180.0° |
| N04 | C05 | N17 | H1 | 175.7° | 180.0° |
| C03 | N04 | C05 | N17 | 3.2° | 0.0° |
| N04 | C03 | C02 | H031 | 180.0° | 179.9° |
| N04 | C03 | C02 | C18 | 1.9° | 0.1° |
| N04 | C03 | C02 | O01 | 179.5° | 179.8° |
| C05 | N17 | C18 | H1 | 180.0° | 179.9° |
| C05 | N17 | C18 | C02 | 3.9° | 0.0° |
| C05 | N17 | C18 | O19 | 176.9° | 179.7° |
| C03 | C02 | C18 | N17 | 2.9° | 0.0° |
| C03 | C02 | C18 | O01 | 177.6° | 179.7° |
| C03 | C02 | C18 | O19 | 178.0° | 179.7° |
| C03 | C02 | O01 | H011 | 177.7° | 0.3° |
| N17 | C18 | C02 | O19 | 179.2° | 179.7° |
| N17 | C18 | C02 | O01 | 179.5° | 179.7° |
| C18 | C02 | O01 | H011 | 0.1° | 180.0° |
| C18 | C02 | C03 | H031 | 178.1° | 180.0° |
| C02 | C18 | N17 | H1 | 176.1° | 180.0° |
| O01 | C02 | C18 | O19 | 0.4° | 0.0° |
| O01 | C02 | C03 | H031 | 0.5° | 0.3° |
| O19 | C18 | N17 | H1 | 3.1° | 0.3° |
| H071 | C07 | C08 | H081 | 2.1° | 0.0° |
| H101 | C10 | C11 | H111 | 2.2° | 0.2° |
