NPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.31Å | |
| N1 | HN11 | sing | 0.97Å | 1.10Å | |
| N1 | HN12 | sing | 0.97Å | 0.98Å | |
| C2 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | N12 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | O5 | doub | 1.22Å | 1.22Å | |
| C4 | C6 | sing | 1.42Å | 1.50Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.51Å | |
| C6 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.29Å | 1.37Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C13 | sing | 1.51Å | 1.55Å | |
| C9 | N10 | sing | 1.47Å | 1.44Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| N10 | C11 | sing | 1.38Å | 1.44Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | N12 | sing | 1.36Å | 1.46Å | Aromatic |
| N12 | H12 | sing | 0.97Å | 1.05Å | |
| C13 | O14 | sing | 1.43Å | 1.40Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C15 | O16 | sing | 1.43Å | 1.41Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C15 | H15 | sing | 1.09Å | 1.36Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C17 | O18 | sing | 1.43Å | 1.40Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 118.4° | 120.0° |
| C2 | N1 | HN12 | 109.6° | 120.0° |
| N1 | C2 | N3 | 124.8° | 119.1° |
| N1 | C2 | N12 | 117.5° | 119.1° |
| HN11 | N1 | HN12 | 105.9° | 120.0° |
| N3 | C2 | N12 | 117.7° | 121.7° |
| C2 | N3 | C4 | 124.3° | 121.5° |
| C2 | N12 | C11 | 121.4° | 119.8° |
| C2 | N12 | H12 | 117.7° | 120.1° |
| N3 | C4 | O5 | 123.0° | 120.4° |
| N3 | C4 | C6 | 119.3° | 119.2° |
| O5 | C4 | C6 | 117.7° | 120.4° |
| C4 | C6 | N7 | 125.3° | 121.6° |
| C4 | C6 | C11 | 115.0° | 118.4° |
| N7 | C6 | C11 | 119.7° | 120.0° |
| C6 | N7 | C8 | 119.5° | 121.7° |
| C6 | C11 | N10 | 122.6° | 118.7° |
| C6 | C11 | N12 | 122.4° | 119.4° |
| N7 | C8 | C9 | 121.1° | 121.3° |
| N7 | C8 | C13 | 130.1° | 119.3° |
| C9 | C8 | C13 | 108.7° | 119.4° |
| C8 | C9 | N10 | 116.3° | 108.9° |
| C8 | C9 | H91 | 109.7° | 109.6° |
| C8 | C9 | H92 | 109.7° | 109.5° |
| C8 | C13 | O14 | 111.9° | 109.5° |
| C8 | C13 | C15 | 119.4° | 109.5° |
| C8 | C13 | H13 | 105.2° | 109.5° |
| N10 | C9 | H91 | 109.7° | 109.6° |
| N10 | C9 | H92 | 109.8° | 109.6° |
| C9 | N10 | C11 | 120.8° | 117.4° |
| C9 | N10 | H10 | 108.2° | 121.3° |
| H91 | C9 | H92 | 100.5° | 109.7° |
| C11 | N10 | H10 | 108.2° | 121.3° |
| N10 | C11 | N12 | 115.0° | 121.9° |
| C11 | N12 | H12 | 98.1° | 120.1° |
| O14 | C13 | C15 | 120.2° | 109.5° |
| O14 | C13 | H13 | 103.9° | 109.4° |
| C13 | O14 | H14 | 111.9° | 106.7° |
| C15 | C13 | H13 | 90.6° | 109.4° |
| C13 | C15 | O16 | 110.4° | 109.4° |
| C13 | C15 | C17 | 109.0° | 109.5° |
| C13 | C15 | H15 | 80.5° | 109.4° |
| O16 | C15 | C17 | 106.1° | 109.5° |
| O16 | C15 | H15 | 77.7° | 109.5° |
| C15 | O16 | H16 | 110.4° | 106.8° |
| C17 | C15 | H15 | 51.2° | 109.5° |
| C15 | C17 | O18 | 115.3° | 109.5° |
| C15 | C17 | H171 | 110.1° | 109.4° |
| C15 | C17 | H172 | 110.1° | 109.5° |
| O18 | C17 | H171 | 110.1° | 109.5° |
| O18 | C17 | H172 | 110.1° | 109.5° |
| C17 | O18 | H18 | 115.3° | 106.8° |
| H171 | C17 | H172 | 100.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 123.4° | 179.7° |
| N1 | C2 | N3 | N12 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 179.7° | 179.9° |
| N1 | C2 | N12 | C11 | 179.6° | 179.8° |
| N1 | C2 | N12 | H12 | 59.2° | 0.3° |
| HN11 | N1 | C2 | N3 | 179.9° | 0.0° |
| HN11 | N1 | C2 | N12 | 0.1° | 179.7° |
| HN12 | N1 | C2 | N3 | 58.5° | 179.7° |
| HN12 | N1 | C2 | N12 | 121.4° | 0.6° |
| C2 | N3 | C4 | O5 | 179.2° | 179.8° |
| C2 | N3 | C4 | C6 | 0.7° | 0.0° |
| N3 | C2 | N12 | C11 | 0.4° | 0.4° |
| N3 | C2 | N12 | H12 | 120.8° | 179.9° |
| N12 | C2 | N3 | C4 | 0.3° | 0.4° |
| C2 | N12 | C11 | C6 | 0.5° | 0.0° |
| C2 | N12 | C11 | N10 | 179.2° | 179.6° |
| C2 | N12 | C11 | H12 | 129.5° | 179.5° |
| N3 | C4 | O5 | C6 | 179.9° | 179.9° |
| N3 | C4 | C6 | N7 | 178.6° | 179.7° |
| N3 | C4 | C6 | C11 | 1.5° | 0.5° |
| O5 | C4 | C6 | N7 | 1.6° | 0.2° |
| O5 | C4 | C6 | C11 | 178.4° | 179.4° |
| C4 | C6 | N7 | C11 | 179.9° | 179.2° |
| C4 | C6 | N7 | C8 | 179.4° | 167.0° |
| C4 | C6 | C11 | N10 | 178.3° | 179.2° |
| C4 | C6 | C11 | N12 | 1.4° | 0.4° |
| C6 | N7 | C8 | C9 | 0.0° | 1.6° |
| C6 | N7 | C8 | C13 | 175.8° | 178.3° |
| N7 | C6 | C11 | N10 | 1.6° | 0.1° |
| N7 | C6 | C11 | N12 | 178.7° | 179.7° |
| C11 | C6 | N7 | C8 | 0.5° | 13.7° |
| C6 | C11 | N10 | C9 | 2.3° | 28.3° |
| C6 | C11 | N10 | N12 | 179.7° | 179.6° |
| C6 | C11 | N10 | H10 | 123.0° | 151.8° |
| C6 | C11 | N12 | H12 | 129.0° | 179.5° |
| N7 | C8 | C9 | C13 | 176.6° | 179.9° |
| N7 | C8 | C9 | N10 | 0.5° | 27.1° |
| N7 | C8 | C9 | H91 | 125.8° | 146.9° |
| N7 | C8 | C9 | H92 | 124.8° | 92.7° |
| N7 | C8 | C13 | O14 | 58.8° | 120.0° |
| N7 | C8 | C13 | C15 | 89.3° | 0.1° |
| N7 | C8 | C13 | H13 | 171.1° | 120.1° |
| C8 | C9 | N10 | H91 | 125.3° | 119.8° |
| C8 | C9 | N10 | H92 | 125.3° | 119.8° |
| C8 | C9 | H91 | H92 | 115.5° | 120.2° |
| C8 | C9 | N10 | C11 | 1.6° | 39.6° |
| C8 | C9 | N10 | H10 | 123.6° | 140.5° |
| C9 | C8 | C13 | O14 | 117.3° | 59.9° |
| C9 | C8 | C13 | C15 | 94.5° | 180.0° |
| C9 | C8 | C13 | H13 | 5.1° | 60.0° |
| C13 | C8 | C9 | N10 | 176.0° | 152.8° |
| C13 | C8 | C9 | H91 | 50.8° | 33.0° |
| C13 | C8 | C9 | H92 | 58.7° | 87.3° |
| C8 | C13 | O14 | C15 | 147.9° | 120.1° |
| C8 | C13 | O14 | H13 | 113.0° | 120.0° |
| C8 | C13 | C15 | H13 | 107.9° | 120.0° |
| C8 | C13 | O14 | H14 | 180.0° | 60.0° |
| C8 | C13 | C15 | O16 | 11.1° | 60.0° |
| C8 | C13 | C15 | C17 | 127.3° | 180.0° |
| C8 | C13 | C15 | H15 | 84.1° | 60.1° |
| N10 | C9 | H91 | H92 | 115.6° | 120.3° |
| C9 | N10 | C11 | H10 | 125.3° | 180.0° |
| C9 | N10 | C11 | N12 | 178.0° | 152.1° |
| H91 | C9 | N10 | C11 | 126.9° | 159.4° |
| H91 | C9 | N10 | H10 | 1.6° | 20.6° |
| H92 | C9 | N10 | C11 | 123.6° | 80.2° |
| H92 | C9 | N10 | H10 | 111.1° | 99.8° |
| N10 | C11 | N12 | H12 | 51.3° | 0.9° |
| H10 | N10 | C11 | N12 | 56.7° | 27.8° |
| O14 | C13 | C15 | H13 | 106.6° | 119.9° |
| O14 | C13 | C15 | O16 | 156.7° | 180.0° |
| O14 | C13 | C15 | C17 | 87.2° | 60.0° |
| O14 | C13 | C15 | H15 | 130.4° | 60.0° |
| C15 | C13 | O14 | H14 | 32.1° | 60.0° |
| C13 | C15 | O16 | C17 | 117.9° | 120.0° |
| C13 | C15 | O16 | H15 | 74.9° | 120.0° |
| C13 | C15 | C17 | H15 | 60.0° | 120.0° |
| C13 | C15 | O16 | H16 | 180.0° | 60.0° |
| C13 | C15 | C17 | O18 | 174.9° | 175.0° |
| C13 | C15 | C17 | H171 | 59.9° | 55.0° |
| C13 | C15 | C17 | H172 | 49.6° | 65.0° |
| H13 | C13 | O14 | H14 | 67.0° | 180.0° |
| H13 | C13 | C15 | O16 | 96.8° | 60.1° |
| H13 | C13 | C15 | C17 | 19.4° | 59.9° |
| H13 | C13 | C15 | H15 | 23.8° | 179.9° |
| O16 | C15 | C17 | H15 | 58.8° | 120.1° |
| O16 | C15 | C17 | O18 | 66.2° | 65.0° |
| O16 | C15 | C17 | H171 | 59.0° | 175.0° |
| O16 | C15 | C17 | H172 | 168.5° | 55.0° |
| C17 | C15 | O16 | H16 | 62.1° | 60.0° |
| C15 | C17 | O18 | H171 | 125.3° | 120.0° |
| C15 | C17 | O18 | H172 | 125.3° | 120.0° |
| C15 | C17 | H171 | H172 | 115.9° | 120.0° |
| C15 | C17 | O18 | H18 | 180.0° | 180.0° |
| H15 | C15 | O16 | H16 | 105.1° | 180.0° |
| H15 | C15 | C17 | O18 | 125.1° | 55.0° |
| H15 | C15 | C17 | H171 | 0.2° | 65.0° |
| H15 | C15 | C17 | H172 | 109.7° | 175.1° |
| O18 | C17 | H171 | H172 | 115.9° | 120.0° |
| H171 | C17 | O18 | H18 | 54.7° | 60.0° |
| H172 | C17 | O18 | H18 | 54.7° | 60.0° |
