V44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.34Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.34Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.41Å | Aromatic |
| N3 | C5 | doub | 1.31Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C7 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| C10 | SG | sing | 1.81Å | 1.82Å | |
| SG | CB | sing | 1.81Å | 1.84Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H19 | sing | 1.09Å | 1.10Å | |
| CB | H20 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 64.48Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 107.2° | 108.0° |
| C2 | N1 | C1 | 109.9° | 109.2° |
| N1 | C2 | H5 | 126.4° | 126.0° |
| C2 | C3 | N2 | 107.4° | 106.8° |
| C3 | C2 | H5 | 126.4° | 126.0° |
| C2 | C3 | H6 | 126.3° | 126.6° |
| N1 | C1 | N2 | 105.9° | 108.7° |
| N1 | C1 | C9 | 129.0° | 125.6° |
| N3 | C6 | C7 | 107.5° | 108.0° |
| C6 | N3 | C5 | 109.5° | 109.3° |
| N3 | C6 | H10 | 126.3° | 126.0° |
| C6 | C7 | N4 | 107.2° | 106.8° |
| C7 | C6 | H10 | 126.3° | 126.0° |
| C6 | C7 | H11 | 126.4° | 126.6° |
| C3 | N2 | C1 | 109.6° | 107.2° |
| C3 | N2 | C4 | 123.6° | 126.4° |
| N2 | C3 | H6 | 126.3° | 126.6° |
| N3 | C5 | C9 | 129.4° | 125.7° |
| N3 | C5 | N4 | 106.2° | 108.7° |
| N2 | C1 | C9 | 125.0° | 125.6° |
| C1 | N2 | C4 | 126.8° | 126.4° |
| C1 | C9 | C5 | 118.4° | 109.5° |
| C1 | C9 | C10 | 111.3° | 109.5° |
| C1 | C9 | H15 | 107.4° | 109.5° |
| N2 | C4 | H7 | 109.5° | 109.5° |
| N2 | C4 | H8 | 109.5° | 109.4° |
| N2 | C4 | H9 | 109.5° | 109.5° |
| C7 | N4 | C5 | 109.5° | 107.2° |
| C7 | N4 | C8 | 123.4° | 126.4° |
| N4 | C7 | H11 | 126.4° | 126.6° |
| C9 | C5 | N4 | 124.3° | 125.7° |
| C5 | C9 | C10 | 104.7° | 109.5° |
| C5 | C9 | H15 | 107.5° | 109.5° |
| C5 | N4 | C8 | 127.0° | 126.4° |
| C9 | C10 | SG | 114.1° | 109.5° |
| C10 | C9 | H15 | 106.9° | 109.5° |
| C9 | C10 | H16 | 108.3° | 109.5° |
| C9 | C10 | H17 | 108.3° | 109.5° |
| N4 | C8 | H12 | 109.5° | 109.5° |
| N4 | C8 | H13 | 109.5° | 109.5° |
| N4 | C8 | H14 | 109.5° | 109.5° |
| C10 | SG | CB | 102.4° | 103.0° |
| SG | C10 | H16 | 108.3° | 109.4° |
| SG | C10 | H17 | 108.3° | 109.5° |
| SG | CB | CA | 108.7° | 109.5° |
| SG | CB | H19 | 109.7° | 109.5° |
| SG | CB | H20 | 109.7° | 109.5° |
| CB | CA | C | 113.4° | 109.5° |
| CB | CA | N | 108.0° | 109.4° |
| CB | CA | HA | 107.8° | 109.5° |
| CA | CB | H19 | 109.7° | 109.4° |
| CA | CB | H20 | 109.7° | 109.5° |
| O | C | CA | 120.2° | 120.0° |
| O | C | OXT | 77.2° | 120.0° |
| C | CA | N | 111.2° | 109.5° |
| C | CA | HA | 107.7° | 109.5° |
| CA | C | OXT | 87.5° | 120.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.4° | 111.0° |
| N | CA | HA | 108.5° | 109.5° |
| H2 | N | H | 109.4° | 111.0° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H9 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| H16 | C10 | H17 | 109.4° | 109.5° |
| H19 | CB | H20 | 109.5° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H5 | 180.0° | 179.9° |
| N1 | C2 | C3 | N2 | 0.5° | 0.0° |
| C2 | N1 | C1 | N2 | 0.8° | 0.1° |
| C2 | N1 | C1 | C9 | 176.9° | 180.0° |
| N1 | C2 | C3 | H6 | 179.5° | 179.9° |
| C3 | C2 | N1 | C1 | 0.8° | 0.1° |
| C2 | C3 | N2 | H6 | 180.0° | 180.0° |
| C2 | C3 | N2 | C1 | 0.0° | 0.0° |
| C2 | C3 | N2 | C4 | 180.0° | 180.0° |
| N1 | C1 | N2 | C3 | 0.5° | 0.0° |
| N1 | C1 | N2 | C9 | 177.8° | 179.9° |
| N1 | C1 | N2 | C4 | 179.5° | 179.9° |
| N1 | C1 | C9 | C5 | 19.8° | 60.0° |
| N1 | C1 | C9 | C10 | 101.6° | 60.0° |
| C1 | N1 | C2 | H5 | 179.2° | 180.0° |
| N1 | C1 | C9 | H15 | 141.6° | 180.0° |
| N3 | C6 | C7 | H10 | 180.0° | 179.8° |
| N3 | C6 | C7 | N4 | 0.5° | 0.0° |
| C6 | N3 | C5 | C9 | 175.0° | 180.0° |
| C6 | N3 | C5 | N4 | 1.4° | 0.3° |
| N3 | C6 | C7 | H11 | 179.5° | 180.0° |
| C7 | C6 | N3 | C5 | 1.2° | 0.2° |
| C6 | C7 | N4 | H11 | 180.0° | 180.0° |
| C6 | C7 | N4 | C5 | 0.4° | 0.1° |
| C6 | C7 | N4 | C8 | 179.0° | 179.8° |
| C3 | N2 | C1 | C4 | 180.0° | 180.0° |
| C3 | N2 | C1 | C9 | 177.3° | 180.0° |
| N2 | C3 | C2 | H5 | 179.6° | 180.0° |
| C3 | N2 | C4 | H7 | 180.0° | 89.9° |
| C3 | N2 | C4 | H8 | 60.0° | 30.0° |
| C3 | N2 | C4 | H9 | 60.0° | 150.0° |
| N3 | C5 | C9 | C1 | 21.1° | 60.3° |
| N3 | C5 | N4 | C7 | 1.1° | 0.2° |
| N3 | C5 | C9 | N4 | 175.8° | 179.7° |
| N3 | C5 | C9 | C10 | 103.6° | 59.7° |
| N3 | C5 | N4 | C8 | 178.3° | 179.7° |
| C5 | N3 | C6 | H10 | 178.8° | 180.0° |
| N3 | C5 | C9 | H15 | 142.9° | 179.7° |
| N2 | C1 | C9 | C5 | 162.9° | 120.0° |
| N2 | C1 | C9 | C10 | 75.6° | 119.9° |
| C1 | N2 | C3 | H6 | 180.0° | 180.0° |
| C1 | N2 | C4 | H7 | 0.0° | 90.0° |
| C1 | N2 | C4 | H8 | 120.0° | 150.0° |
| C1 | N2 | C4 | H9 | 120.0° | 30.1° |
| N2 | C1 | C9 | H15 | 41.1° | 0.1° |
| C9 | C1 | N2 | C4 | 2.7° | 0.0° |
| C1 | C9 | C5 | C10 | 124.7° | 120.0° |
| C1 | C9 | C5 | H15 | 121.8° | 120.0° |
| C1 | C9 | C5 | N4 | 163.1° | 120.0° |
| C1 | C9 | C10 | H15 | 117.0° | 120.0° |
| C1 | C9 | C10 | SG | 111.4° | 175.0° |
| C1 | C9 | C10 | H16 | 9.3° | 65.0° |
| C1 | C9 | C10 | H17 | 127.9° | 55.0° |
| C4 | N2 | C3 | H6 | 0.0° | 0.0° |
| N2 | C4 | H7 | H8 | 120.0° | 119.9° |
| N2 | C4 | H7 | H9 | 120.0° | 120.1° |
| N2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C7 | N4 | C5 | C9 | 175.6° | 180.0° |
| C7 | N4 | C5 | C8 | 179.3° | 179.9° |
| N4 | C7 | C6 | H10 | 179.5° | 179.9° |
| C7 | N4 | C8 | H12 | 180.0° | 90.1° |
| C7 | N4 | C8 | H13 | 60.0° | 29.9° |
| C7 | N4 | C8 | H14 | 60.0° | 149.9° |
| C5 | C9 | C10 | H15 | 113.8° | 120.0° |
| C9 | C5 | N4 | C8 | 5.1° | 0.0° |
| C5 | C9 | C10 | SG | 119.4° | 65.0° |
| C5 | C9 | C10 | H16 | 119.9° | 55.0° |
| C5 | C9 | C10 | H17 | 1.3° | 175.0° |
| N4 | C5 | C9 | C10 | 72.2° | 120.0° |
| C5 | N4 | C7 | H11 | 179.7° | 179.8° |
| C5 | N4 | C8 | H12 | 0.8° | 90.0° |
| C5 | N4 | C8 | H13 | 120.8° | 150.0° |
| C5 | N4 | C8 | H14 | 119.3° | 30.0° |
| N4 | C5 | C9 | H15 | 41.3° | 0.0° |
| C9 | C10 | SG | H16 | 120.7° | 120.0° |
| C9 | C10 | SG | H17 | 120.7° | 120.0° |
| C9 | C10 | SG | CB | 118.4° | 180.0° |
| C9 | C10 | H16 | H17 | 117.9° | 120.0° |
| C8 | N4 | C7 | H11 | 1.0° | 0.2° |
| N4 | C8 | H12 | H13 | 120.0° | 120.0° |
| N4 | C8 | H12 | H14 | 120.0° | 120.0° |
| N4 | C8 | H13 | H14 | 120.0° | 120.0° |
| C10 | SG | CB | CA | 97.7° | 180.0° |
| SG | C10 | C9 | H15 | 5.6° | 55.0° |
| SG | C10 | H16 | H17 | 117.9° | 120.0° |
| C10 | SG | CB | H19 | 22.2° | 60.0° |
| C10 | SG | CB | H20 | 142.5° | 60.0° |
| SG | CB | CA | H19 | 119.9° | 120.0° |
| SG | CB | CA | H20 | 119.9° | 120.0° |
| SG | CB | CA | C | 118.1° | 180.0° |
| SG | CB | CA | N | 118.1° | 60.0° |
| CB | SG | C10 | H16 | 120.9° | 60.0° |
| CB | SG | C10 | H17 | 2.3° | 60.0° |
| SG | CB | CA | HA | 1.0° | 60.0° |
| SG | CB | H19 | H20 | 120.4° | 120.0° |
| CB | CA | C | O | 64.1° | 99.9° |
| CB | CA | C | N | 122.0° | 120.0° |
| CB | CA | C | HA | 119.2° | 120.0° |
| CB | CA | N | HA | 116.6° | 120.0° |
| CB | CA | N | H2 | 180.0° | 60.0° |
| CB | CA | N | H | 60.0° | 64.0° |
| CA | CB | H19 | H20 | 120.3° | 120.0° |
| CB | CA | C | OXT | 137.7° | 79.7° |
| O | C | CA | OXT | 73.6° | 179.7° |
| O | C | CA | N | 57.9° | 20.0° |
| O | C | CA | HA | 176.7° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| C | CA | N | HA | 118.3° | 120.0° |
| C | CA | N | H2 | 54.9° | 60.0° |
| C | CA | N | H | 65.1° | 176.0° |
| C | CA | CB | H19 | 1.8° | 59.9° |
| C | CA | CB | H20 | 122.0° | 60.0° |
| CA | C | OXT | HXT | 90.0° | 179.7° |
| CA | N | H2 | H | 120.0° | 124.0° |
| N | CA | CB | H19 | 122.0° | 60.0° |
| N | CA | CB | H20 | 1.8° | 180.0° |
| N | CA | C | OXT | 15.7° | 160.3° |
| H2 | N | CA | HA | 63.4° | 180.0° |
| H | N | CA | HA | 176.6° | 56.0° |
| H5 | C2 | C3 | H6 | 0.4° | 0.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.1° |
| H10 | C6 | C7 | H11 | 0.5° | 0.2° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| H15 | C9 | C10 | H16 | 126.3° | 175.0° |
| H15 | C9 | C10 | H17 | 115.1° | 65.0° |
| HA | CA | CB | H19 | 120.9° | 180.0° |
| HA | CA | CB | H20 | 118.9° | 60.0° |
| HA | CA | C | OXT | 103.1° | 40.3° |
