1J1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O8 | C1 | doub | 1.21Å | 1.26Å | |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| N7 | C10 | sing | 1.35Å | 1.38Å | |
| C1 | O9 | sing | 1.34Å | 1.25Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | O16 | doub | 1.21Å | 1.23Å | |
| C11 | N17 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| N17 | C14 | doub | 1.27Å | 1.47Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| O9 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N18 | H11 | sing | 1.01Å | 1.00Å | |
| N18 | H12 | sing | 1.01Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C2 | C3 | 110.9° | 109.5° |
| N18 | C2 | C1 | 111.8° | 109.4° |
| N18 | C2 | H10 | 108.4° | 109.4° |
| C2 | N18 | H11 | 109.5° | 111.0° |
| C2 | N18 | H12 | 109.5° | 111.0° |
| C3 | C2 | C1 | 109.7° | 109.5° |
| C2 | C3 | C4 | 114.2° | 109.5° |
| C3 | C2 | H10 | 107.8° | 109.5° |
| C2 | C3 | H14 | 108.3° | 109.5° |
| C2 | C3 | H15 | 108.3° | 109.4° |
| C2 | C1 | O8 | 119.3° | 120.0° |
| C2 | C1 | O9 | 118.1° | 120.0° |
| C1 | C2 | H10 | 108.1° | 109.5° |
| C3 | C4 | C5 | 109.3° | 109.5° |
| C3 | C4 | H1 | 109.5° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C4 | C3 | H14 | 108.3° | 109.5° |
| C4 | C3 | H15 | 108.3° | 109.5° |
| C4 | C5 | C6 | 112.0° | 109.5° |
| C5 | C4 | H1 | 109.5° | 109.5° |
| C5 | C4 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 108.8° | 109.4° |
| C4 | C5 | H4 | 108.8° | 109.5° |
| O8 | C1 | O9 | 122.6° | 120.0° |
| N7 | C6 | C5 | 109.4° | 109.5° |
| C6 | N7 | C10 | 115.2° | 120.0° |
| N7 | C6 | H5 | 109.5° | 109.4° |
| N7 | C6 | H6 | 109.5° | 109.5° |
| C6 | N7 | H16 | 122.4° | 119.9° |
| C6 | C5 | H3 | 108.8° | 109.5° |
| C6 | C5 | H4 | 108.8° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| N7 | C10 | C11 | 117.3° | 120.0° |
| N7 | C10 | O16 | 122.7° | 120.0° |
| C10 | N7 | H16 | 122.4° | 120.0° |
| C1 | O9 | H9 | 109.5° | 117.0° |
| C11 | C10 | O16 | 120.0° | 120.0° |
| C10 | C11 | N17 | 111.1° | 110.3° |
| C10 | C11 | C12 | 109.4° | 110.3° |
| C10 | C11 | H17 | 109.4° | 110.3° |
| N17 | C11 | C12 | 108.1° | 105.1° |
| C11 | N17 | C14 | 108.7° | 112.5° |
| N17 | C11 | H17 | 109.7° | 110.3° |
| C11 | C12 | C13 | 106.4° | 100.8° |
| C12 | C11 | H17 | 109.1° | 110.4° |
| C11 | C12 | H18 | 110.3° | 111.1° |
| C11 | C12 | H19 | 110.2° | 111.1° |
| N17 | C14 | C13 | 107.8° | 111.3° |
| N17 | C14 | H20 | 126.1° | 124.4° |
| C12 | C13 | C14 | 105.7° | 103.8° |
| C12 | C13 | H7 | 110.4° | 110.6° |
| C12 | C13 | H8 | 110.4° | 110.7° |
| C13 | C12 | H18 | 110.2° | 111.2° |
| C13 | C12 | H19 | 110.3° | 111.2° |
| C14 | C13 | H7 | 110.4° | 110.6° |
| C14 | C13 | H8 | 110.4° | 110.6° |
| C13 | C14 | H20 | 126.1° | 124.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 110.5° |
| H11 | N18 | H12 | 109.4° | 111.0° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C2 | C3 | C1 | 124.0° | 120.0° |
| N18 | C2 | C3 | H10 | 118.5° | 120.0° |
| N18 | C2 | C1 | H10 | 119.2° | 120.0° |
| N18 | C2 | C3 | C4 | 62.7° | 65.0° |
| N18 | C2 | C1 | O8 | 27.1° | 20.0° |
| N18 | C2 | C1 | O9 | 152.9° | 160.0° |
| C2 | N18 | H11 | H12 | 120.0° | 123.9° |
| N18 | C2 | C3 | H14 | 58.0° | 175.0° |
| N18 | C2 | C3 | H15 | 176.6° | 55.0° |
| C3 | C2 | C1 | H10 | 117.4° | 120.0° |
| C2 | C3 | C4 | H14 | 120.7° | 120.0° |
| C2 | C3 | C4 | H15 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 178.8° | 180.0° |
| C3 | C2 | C1 | O8 | 96.3° | 100.0° |
| C3 | C2 | C1 | O9 | 83.6° | 80.0° |
| C2 | C3 | C4 | H1 | 61.3° | 60.0° |
| C2 | C3 | C4 | H2 | 58.8° | 60.0° |
| C3 | C2 | N18 | H11 | 180.0° | 60.0° |
| C3 | C2 | N18 | H12 | 60.0° | 63.9° |
| C2 | C3 | H14 | H15 | 117.9° | 120.0° |
| C1 | C2 | C3 | C4 | 173.3° | 175.0° |
| C2 | C1 | O8 | O9 | 179.9° | 180.0° |
| C2 | C1 | O9 | H9 | 179.9° | 179.9° |
| C1 | C2 | N18 | H11 | 57.2° | 60.0° |
| C1 | C2 | N18 | H12 | 62.8° | 176.1° |
| C1 | C2 | C3 | H14 | 66.0° | 55.0° |
| C1 | C2 | C3 | H15 | 52.6° | 65.0° |
| C3 | C4 | C5 | H1 | 120.0° | 120.0° |
| C3 | C4 | C5 | H2 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 169.2° | 180.0° |
| C3 | C4 | H1 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | H3 | 70.4° | 60.0° |
| C3 | C4 | C5 | H4 | 48.9° | 60.0° |
| C4 | C3 | C2 | H10 | 55.8° | 55.0° |
| C4 | C3 | H14 | H15 | 117.9° | 120.0° |
| C4 | C5 | C6 | N7 | 159.0° | 180.0° |
| C4 | C5 | C6 | H3 | 120.4° | 119.9° |
| C4 | C5 | C6 | H4 | 120.4° | 120.0° |
| C5 | C4 | H1 | H2 | 120.1° | 120.1° |
| C4 | C5 | H3 | H4 | 118.9° | 120.0° |
| C4 | C5 | C6 | H5 | 39.0° | 60.0° |
| C4 | C5 | C6 | H6 | 81.0° | 60.0° |
| C5 | C4 | C3 | H14 | 58.1° | 60.0° |
| C5 | C4 | C3 | H15 | 60.5° | 60.0° |
| O8 | C1 | O9 | H9 | 0.0° | 0.1° |
| O8 | C1 | C2 | H10 | 146.3° | 140.0° |
| N7 | C6 | C5 | H5 | 120.0° | 120.0° |
| N7 | C6 | C5 | H6 | 120.0° | 120.1° |
| C6 | N7 | C10 | H16 | 180.0° | 180.0° |
| C6 | N7 | C10 | C11 | 169.8° | 179.9° |
| C6 | N7 | C10 | O16 | 9.7° | 0.0° |
| N7 | C6 | C5 | H3 | 38.7° | 60.1° |
| N7 | C6 | C5 | H4 | 80.6° | 59.9° |
| N7 | C6 | H5 | H6 | 120.1° | 120.0° |
| C5 | C6 | N7 | C10 | 105.9° | 180.0° |
| C6 | C5 | C4 | H1 | 49.3° | 60.0° |
| C6 | C5 | C4 | H2 | 70.8° | 60.0° |
| C6 | C5 | H3 | H4 | 118.8° | 120.1° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | N7 | H16 | 74.1° | 0.1° |
| N7 | C10 | C11 | O16 | 179.5° | 179.9° |
| N7 | C10 | C11 | N17 | 152.2° | 161.4° |
| N7 | C10 | C11 | C12 | 88.6° | 82.9° |
| C10 | N7 | C6 | H5 | 134.1° | 60.0° |
| C10 | N7 | C6 | H6 | 14.1° | 60.0° |
| N7 | C10 | C11 | H17 | 30.9° | 39.3° |
| O9 | C1 | C2 | H10 | 33.8° | 40.0° |
| C10 | C11 | N17 | C12 | 120.0° | 118.9° |
| C10 | C11 | N17 | H17 | 121.1° | 122.1° |
| C10 | C11 | C12 | H17 | 119.7° | 122.2° |
| C10 | C11 | N17 | C14 | 116.7° | 135.0° |
| C10 | C11 | C12 | C13 | 129.6° | 142.9° |
| C11 | C10 | N7 | H16 | 10.2° | 0.0° |
| C10 | C11 | C12 | H18 | 110.9° | 25.0° |
| C10 | C11 | C12 | H19 | 10.1° | 99.3° |
| O16 | C10 | C11 | N17 | 28.3° | 18.5° |
| O16 | C10 | C11 | C12 | 91.0° | 97.2° |
| O16 | C10 | N7 | H16 | 170.3° | 179.9° |
| O16 | C10 | C11 | H17 | 149.5° | 140.6° |
| N17 | C11 | C12 | H17 | 119.3° | 118.9° |
| N17 | C11 | C12 | C13 | 8.5° | 24.0° |
| C11 | N17 | C14 | C13 | 13.8° | 0.0° |
| N17 | C11 | C12 | H18 | 128.0° | 93.9° |
| N17 | C11 | C12 | H19 | 111.0° | 141.8° |
| C11 | N17 | C14 | H20 | 166.1° | 179.8° |
| C12 | C11 | N17 | C14 | 3.3° | 16.2° |
| C11 | C12 | C13 | H18 | 119.6° | 117.8° |
| C11 | C12 | C13 | H19 | 119.5° | 117.8° |
| C11 | C12 | C13 | C14 | 16.5° | 23.6° |
| C11 | C12 | C13 | H7 | 102.9° | 95.1° |
| C11 | C12 | C13 | H8 | 135.9° | 142.2° |
| C11 | C12 | H18 | H19 | 121.4° | 124.3° |
| N17 | C14 | C13 | C12 | 18.9° | 16.0° |
| N17 | C14 | C13 | H20 | 180.0° | 179.9° |
| N17 | C14 | C13 | H7 | 100.5° | 102.6° |
| N17 | C14 | C13 | H8 | 138.3° | 134.7° |
| C14 | N17 | C11 | H17 | 122.2° | 102.8° |
| C12 | C13 | C14 | H7 | 119.4° | 118.6° |
| C12 | C13 | C14 | H8 | 119.4° | 118.7° |
| C12 | C13 | H7 | H8 | 121.8° | 122.8° |
| C13 | C12 | C11 | H17 | 110.7° | 95.0° |
| C13 | C12 | H18 | H19 | 121.4° | 124.4° |
| C12 | C13 | C14 | H20 | 161.1° | 164.1° |
| C14 | C13 | H7 | H8 | 121.7° | 122.8° |
| C14 | C13 | C12 | H18 | 136.1° | 94.3° |
| C14 | C13 | C12 | H19 | 103.0° | 141.4° |
| H1 | C4 | C5 | H3 | 169.7° | 59.9° |
| H1 | C4 | C5 | H4 | 71.1° | 179.9° |
| H1 | C4 | C3 | H14 | 178.1° | 180.0° |
| H1 | C4 | C3 | H15 | 59.4° | 59.9° |
| H2 | C4 | C5 | H3 | 49.6° | 180.0° |
| H2 | C4 | C5 | H4 | 168.9° | 60.0° |
| H2 | C4 | C3 | H14 | 61.9° | 60.0° |
| H2 | C4 | C3 | H15 | 179.5° | 179.9° |
| H3 | C5 | C6 | H5 | 81.3° | 180.0° |
| H3 | C5 | C6 | H6 | 158.6° | 60.0° |
| H4 | C5 | C6 | H5 | 159.4° | 60.0° |
| H4 | C5 | C6 | H6 | 39.4° | NaN° |
| H5 | C6 | N7 | H16 | 45.8° | 120.1° |
| H6 | C6 | N7 | H16 | 165.9° | 120.0° |
| H7 | C13 | C12 | H18 | 16.7° | 147.1° |
| H7 | C13 | C12 | H19 | 137.6° | 22.8° |
| H7 | C13 | C14 | H20 | 79.5° | 77.3° |
| H8 | C13 | C12 | H18 | 104.5° | 24.3° |
| H8 | C13 | C12 | H19 | 16.4° | 100.0° |
| H8 | C13 | C14 | H20 | 41.7° | 45.5° |
| H10 | C2 | N18 | H11 | 61.9° | 180.0° |
| H10 | C2 | N18 | H12 | 178.2° | 56.0° |
| H10 | C2 | C3 | H14 | 176.5° | 65.1° |
| H10 | C2 | C3 | H15 | 64.9° | 175.0° |
| H17 | C11 | C12 | H18 | 8.8° | 147.2° |
| H17 | C11 | C12 | H19 | 129.7° | 22.9° |
