R40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | doub | 1.30Å | 1.33Å | |
| N1 | C | sing | 1.38Å | 1.33Å | |
| C | N2 | sing | 1.37Å | 1.35Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| N3 | C4 | sing | 1.46Å | 1.44Å | |
| N3 | C6 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| O2 | C6 | sing | 1.35Å | 1.32Å | |
| O2 | C7 | sing | 1.45Å | 1.45Å | |
| C6 | O3 | doub | 1.21Å | 1.21Å | |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C5 | O | doub | 1.21Å | 1.31Å | |
| C5 | O1 | sing | 1.34Å | 1.19Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 118.2° | 120.0° |
| N | C | N2 | 124.1° | 120.0° |
| C | N | H1 | 112.0° | 120.0° |
| N1 | C | N2 | 117.7° | 120.0° |
| C | N1 | H20 | 120.0° | 120.0° |
| C | N1 | H21 | 120.0° | 120.0° |
| C | N2 | C1 | 124.9° | 120.0° |
| C | N2 | H19 | 117.5° | 120.0° |
| C1 | C2 | C3 | 113.2° | 109.4° |
| C2 | C1 | N2 | 112.1° | 109.4° |
| C1 | C2 | H15 | 108.5° | 109.5° |
| C1 | C2 | H16 | 108.5° | 109.5° |
| C2 | C1 | H17 | 108.8° | 109.5° |
| C2 | C1 | H18 | 108.8° | 109.5° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C2 | C3 | H13 | 108.7° | 109.5° |
| C2 | C3 | H14 | 108.6° | 109.5° |
| C3 | C2 | H15 | 108.5° | 109.5° |
| C3 | C2 | H16 | 108.5° | 109.4° |
| N2 | C1 | H17 | 108.8° | 109.5° |
| N2 | C1 | H18 | 108.8° | 109.5° |
| C1 | N2 | H19 | 117.6° | 120.0° |
| C3 | C4 | N3 | 111.4° | 109.5° |
| C3 | C4 | C5 | 112.4° | 109.5° |
| C3 | C4 | H11 | 106.6° | 109.5° |
| C4 | C3 | H13 | 108.6° | 109.5° |
| C4 | C3 | H14 | 108.7° | 109.4° |
| C4 | N3 | C6 | 118.8° | 120.0° |
| N3 | C4 | C5 | 111.9° | 109.5° |
| C4 | N3 | H10 | 120.6° | 120.0° |
| N3 | C4 | H11 | 107.6° | 109.5° |
| N3 | C6 | O2 | 111.9° | 120.0° |
| N3 | C6 | O3 | 124.8° | 120.0° |
| C6 | N3 | H10 | 120.6° | 120.0° |
| C4 | C5 | O | 114.2° | 120.0° |
| C4 | C5 | O1 | 121.1° | 120.0° |
| C5 | C4 | H11 | 106.6° | 109.5° |
| C6 | O2 | C7 | 111.5° | 117.0° |
| O2 | C6 | O3 | 123.2° | 120.0° |
| O2 | C7 | C8 | 111.3° | 109.5° |
| O2 | C7 | H3 | 109.0° | 109.5° |
| O2 | C7 | H4 | 109.0° | 109.5° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C10 | C11 | H7 | 119.9° | 120.0° |
| C11 | C10 | H8 | 119.7° | 120.1° |
| C9 | C8 | C13 | 118.4° | 120.0° |
| C9 | C8 | C7 | 121.2° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H6 | 120.0° | 120.0° |
| C12 | C11 | H7 | 120.0° | 119.9° |
| C12 | C13 | C8 | 120.5° | 120.0° |
| C12 | C13 | H5 | 119.7° | 120.0° |
| C13 | C12 | H6 | 120.0° | 120.0° |
| C13 | C8 | C7 | 120.4° | 120.0° |
| C8 | C13 | H5 | 119.8° | 120.0° |
| C8 | C7 | H3 | 109.0° | 109.5° |
| C8 | C7 | H4 | 109.0° | 109.4° |
| O | C5 | O1 | 124.7° | 120.0° |
| C5 | O1 | H12 | 109.5° | 117.0° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.4° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H20 | N1 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | N2 | 178.9° | 179.9° |
| N | C | N2 | C1 | 13.3° | 0.1° |
| N | C | N2 | H19 | 166.7° | 180.0° |
| N | C | N1 | H20 | 178.9° | 0.0° |
| N | C | N1 | H21 | 1.1° | 179.9° |
| N1 | C | N2 | C1 | 165.5° | 180.0° |
| N1 | C | N | H1 | 178.8° | 180.0° |
| N1 | C | N2 | H19 | 14.5° | 0.0° |
| C | N1 | H20 | H21 | 180.0° | 179.9° |
| C | N2 | C1 | C2 | 145.1° | 180.0° |
| C | N2 | C1 | H19 | 180.0° | 180.0° |
| N2 | C | N | H1 | 0.0° | 0.1° |
| C | N2 | C1 | H17 | 94.6° | 60.0° |
| C | N2 | C1 | H18 | 24.7° | 60.0° |
| N2 | C | N1 | H20 | 0.0° | 179.9° |
| N2 | C | N1 | H21 | 180.0° | 0.0° |
| C1 | C2 | C3 | H15 | 120.6° | 120.0° |
| C1 | C2 | C3 | H16 | 120.6° | 120.0° |
| C2 | C1 | N2 | H17 | 120.4° | 120.0° |
| C2 | C1 | N2 | H18 | 120.4° | 120.1° |
| C1 | C2 | C3 | C4 | 72.8° | 180.0° |
| C1 | C2 | C3 | H13 | 47.7° | 60.0° |
| C1 | C2 | C3 | H14 | 166.8° | 60.0° |
| C1 | C2 | H15 | H16 | 118.3° | 120.1° |
| C2 | C1 | H17 | H18 | 118.8° | 120.1° |
| C2 | C1 | N2 | H19 | 34.9° | 0.0° |
| C3 | C2 | C1 | N2 | 74.8° | 180.0° |
| C2 | C3 | C4 | H13 | 120.5° | 120.0° |
| C2 | C3 | C4 | H14 | 120.5° | 120.0° |
| C2 | C3 | C4 | N3 | 61.4° | 65.0° |
| C2 | C3 | C4 | C5 | 172.1° | 175.0° |
| C2 | C3 | C4 | H11 | 55.7° | 55.0° |
| C2 | C3 | H13 | H14 | 118.5° | 120.0° |
| C3 | C2 | H15 | H16 | 118.3° | 119.9° |
| C3 | C2 | C1 | H17 | 45.6° | 60.0° |
| C3 | C2 | C1 | H18 | 164.8° | 60.0° |
| N2 | C1 | C2 | H15 | 45.8° | 60.0° |
| N2 | C1 | C2 | H16 | 164.6° | 60.0° |
| N2 | C1 | H17 | H18 | 118.8° | 120.0° |
| C3 | C4 | N3 | C5 | 126.7° | 120.0° |
| C3 | C4 | N3 | H11 | 116.5° | 120.0° |
| C3 | C4 | N3 | C6 | 170.7° | 155.0° |
| C3 | C4 | C5 | H11 | 116.4° | 120.0° |
| C3 | C4 | C5 | O | 84.0° | 120.0° |
| C3 | C4 | C5 | O1 | 95.8° | 60.0° |
| C3 | C4 | N3 | H10 | 9.3° | 25.0° |
| C4 | C3 | H13 | H14 | 118.5° | 120.0° |
| C4 | C3 | C2 | H15 | 166.7° | 60.0° |
| C4 | C3 | C2 | H16 | 47.8° | 60.0° |
| C4 | N3 | C6 | H10 | 180.0° | 180.0° |
| N3 | C4 | C5 | H11 | 117.4° | 120.0° |
| C4 | N3 | C6 | O2 | 159.0° | 180.0° |
| C4 | N3 | C6 | O3 | 16.6° | 0.0° |
| N3 | C4 | C5 | O | 42.1° | 0.0° |
| N3 | C4 | C5 | O1 | 138.0° | 180.0° |
| N3 | C4 | C3 | H13 | 178.1° | 55.0° |
| N3 | C4 | C3 | H14 | 59.1° | 175.0° |
| C6 | N3 | C4 | C5 | 62.6° | 85.0° |
| N3 | C6 | O2 | O3 | 175.7° | 180.0° |
| N3 | C6 | O2 | C7 | 142.9° | 180.0° |
| C6 | N3 | C4 | H11 | 54.2° | 35.0° |
| C4 | C5 | O | O1 | 179.8° | 179.9° |
| C5 | C4 | N3 | H10 | 117.5° | 95.0° |
| C4 | C5 | O1 | H12 | 179.8° | 180.0° |
| C5 | C4 | C3 | H13 | 51.6° | 65.0° |
| C5 | C4 | C3 | H14 | 67.4° | 55.0° |
| C6 | O2 | C7 | C8 | 160.9° | 180.0° |
| C6 | O2 | C7 | H3 | 78.9° | 60.0° |
| C6 | O2 | C7 | H4 | 40.6° | 60.0° |
| O2 | C6 | N3 | H10 | 21.0° | 0.0° |
| C7 | O2 | C6 | O3 | 32.8° | 0.0° |
| O2 | C7 | C8 | C9 | 105.6° | 90.3° |
| O2 | C7 | C8 | C13 | 75.9° | 90.0° |
| O2 | C7 | C8 | H3 | 120.3° | 120.0° |
| O2 | C7 | C8 | H4 | 120.3° | 120.0° |
| O2 | C7 | H3 | H4 | 119.1° | 120.0° |
| O3 | C6 | N3 | H10 | 163.4° | 179.9° |
| C9 | C10 | C11 | H8 | 180.0° | 179.4° |
| C10 | C9 | C8 | H9 | 180.0° | 179.4° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C10 | C9 | C8 | C13 | 0.2° | 0.6° |
| C10 | C9 | C8 | C7 | 178.7° | 179.7° |
| C9 | C10 | C11 | H7 | 178.9° | 179.7° |
| C11 | C10 | C9 | C8 | 0.8° | 0.6° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | H6 | 179.3° | 180.0° |
| C11 | C10 | C9 | H9 | 179.1° | 180.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.3° |
| C9 | C8 | C13 | C7 | 178.5° | 179.7° |
| C9 | C8 | C7 | H3 | 14.6° | 149.7° |
| C9 | C8 | C7 | H4 | 134.1° | 29.8° |
| C9 | C8 | C13 | H5 | 179.8° | 179.7° |
| C8 | C9 | C10 | H8 | 179.2° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | H8 | 178.9° | 179.7° |
| C12 | C13 | C8 | H5 | 180.0° | 180.0° |
| C12 | C13 | C8 | C7 | 178.3° | 180.0° |
| C13 | C12 | C11 | H7 | 179.3° | 180.0° |
| C13 | C8 | C7 | H3 | 163.9° | 30.0° |
| C13 | C8 | C7 | H4 | 44.4° | 150.0° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | H3 | H4 | 119.2° | 120.0° |
| C7 | C8 | C13 | H5 | 1.7° | 0.0° |
| C7 | C8 | C9 | H9 | 1.3° | 0.3° |
| O | C5 | C4 | H11 | 159.5° | 120.0° |
| O | C5 | O1 | H12 | 0.0° | 0.1° |
| O1 | C5 | C4 | H11 | 20.6° | 60.0° |
| H5 | C13 | C12 | H6 | 0.0° | 0.0° |
| H6 | C12 | C11 | H7 | 0.7° | 0.0° |
| H7 | C11 | C10 | H8 | 1.1° | 0.3° |
| H8 | C10 | C9 | H9 | 0.8° | 0.6° |
| H10 | N3 | C4 | H11 | 125.7° | 145.0° |
| H11 | C4 | C3 | H13 | 64.8° | 175.0° |
| H11 | C4 | C3 | H14 | 176.1° | 65.0° |
| H13 | C3 | C2 | H15 | 72.9° | 180.0° |
| H13 | C3 | C2 | H16 | 168.3° | 60.1° |
| H14 | C3 | C2 | H15 | 46.2° | 60.0° |
| H14 | C3 | C2 | H16 | 72.7° | 180.0° |
| H15 | C2 | C1 | H17 | 166.2° | 180.0° |
| H15 | C2 | C1 | H18 | 74.6° | 60.0° |
| H16 | C2 | C1 | H17 | 75.0° | 59.9° |
| H16 | C2 | C1 | H18 | 44.2° | 179.9° |
| H17 | C1 | N2 | H19 | 85.5° | 120.0° |
| H18 | C1 | N2 | H19 | 155.3° | 120.1° |
