REG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.44Å | 1.42Å | |
| O1 | C10 | sing | 1.44Å | 1.39Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.55Å | 1.49Å | |
| C10 | C9 | sing | 1.54Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| C9 | C8 | sing | 1.55Å | 1.42Å | |
| C5 | O | doub | 1.22Å | 1.19Å | |
| C5 | N | sing | 1.35Å | 1.32Å | |
| N | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.55Å | 1.44Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C2 | C1 | sing | 1.54Å | 1.48Å | |
| C1 | C | sing | 1.54Å | 1.43Å | |
| C4 | C | sing | 1.54Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | C10 | 107.1° | 105.3° |
| O1 | C7 | C6 | 107.2° | 110.4° |
| O1 | C7 | C8 | 105.9° | 104.8° |
| O1 | C7 | H6 | 110.8° | 110.5° |
| O1 | C10 | C9 | 105.2° | 104.8° |
| O1 | C10 | H11 | 110.5° | 110.4° |
| O1 | C10 | H12 | 110.6° | 110.4° |
| C7 | C6 | N1 | 113.9° | 109.5° |
| C6 | C7 | C8 | 113.7° | 110.4° |
| C7 | C6 | H3 | 108.4° | 109.5° |
| C7 | C6 | H4 | 108.4° | 109.5° |
| C6 | C7 | H6 | 109.5° | 110.3° |
| C6 | N1 | C5 | 119.0° | 120.0° |
| N1 | C6 | H3 | 108.3° | 109.5° |
| N1 | C6 | H4 | 108.3° | 109.4° |
| C6 | N1 | H5 | 120.5° | 119.9° |
| C7 | C8 | C9 | 102.1° | 104.0° |
| C8 | C7 | H6 | 109.7° | 110.3° |
| C7 | C8 | H7 | 111.3° | 110.5° |
| C7 | C8 | H8 | 111.3° | 110.6° |
| C10 | C9 | C8 | 102.1° | 104.1° |
| C10 | C9 | H9 | 111.3° | 110.5° |
| C10 | C9 | H10 | 111.3° | 110.6° |
| C9 | C10 | H11 | 110.5° | 110.4° |
| C9 | C10 | H12 | 110.5° | 110.4° |
| N1 | C5 | O | 120.3° | 120.0° |
| N1 | C5 | N | 118.1° | 120.0° |
| C5 | N1 | H5 | 120.5° | 120.0° |
| C9 | C8 | H7 | 111.3° | 110.5° |
| C9 | C8 | H8 | 111.3° | 110.6° |
| C8 | C9 | H9 | 111.3° | 110.5° |
| C8 | C9 | H10 | 111.2° | 110.4° |
| O | C5 | N | 121.5° | 119.9° |
| C5 | N | C3 | 120.4° | 120.0° |
| C5 | N | H13 | 119.8° | 120.0° |
| N | C3 | C2 | 111.4° | 110.8° |
| N | C3 | C4 | 114.3° | 110.8° |
| C3 | N | H13 | 119.8° | 120.0° |
| N | C3 | H14 | 109.4° | 110.6° |
| C2 | C3 | C4 | 103.4° | 102.8° |
| C3 | C2 | C1 | 104.6° | 104.2° |
| C2 | C3 | H14 | 109.6° | 110.9° |
| C3 | C2 | H15 | 110.7° | 110.4° |
| C3 | C2 | H16 | 110.7° | 110.5° |
| C3 | C4 | C | 105.3° | 104.2° |
| C3 | C4 | H1 | 110.5° | 110.5° |
| C3 | C4 | H2 | 110.5° | 110.6° |
| C4 | C3 | H14 | 108.6° | 110.8° |
| C2 | C1 | C | 104.6° | 106.6° |
| C1 | C2 | H15 | 110.7° | 110.5° |
| C1 | C2 | H16 | 110.7° | 110.5° |
| C2 | C1 | H17 | 110.7° | 110.0° |
| C2 | C1 | H18 | 110.7° | 110.0° |
| C1 | C | C4 | 105.5° | 106.6° |
| C | C1 | H17 | 110.7° | 110.1° |
| C | C1 | H18 | 110.7° | 110.1° |
| C1 | C | H19 | 110.4° | 110.0° |
| C1 | C | H20 | 110.5° | 110.0° |
| C | C4 | H1 | 110.5° | 110.5° |
| C | C4 | H2 | 110.5° | 110.5° |
| C4 | C | H19 | 110.5° | 110.0° |
| C4 | C | H20 | 110.5° | 110.0° |
| H1 | C4 | H2 | 109.5° | 110.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 110.5° |
| H9 | C9 | H10 | 109.5° | 110.5° |
| H11 | C10 | H12 | 109.5° | 110.4° |
| H15 | C2 | H16 | 109.5° | 110.6° |
| H17 | C1 | H18 | 109.4° | 110.1° |
| H19 | C | H20 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C6 | C8 | 116.7° | 115.4° |
| O1 | C7 | C6 | H6 | 120.3° | 122.4° |
| O1 | C7 | C6 | N1 | 83.4° | 69.7° |
| O1 | C7 | C8 | H6 | 119.6° | 119.0° |
| C7 | O1 | C10 | C9 | 25.0° | 40.5° |
| O1 | C7 | C8 | C9 | 24.8° | 23.9° |
| O1 | C7 | C6 | H3 | 37.3° | 50.4° |
| O1 | C7 | C6 | H4 | 156.0° | 170.4° |
| O1 | C7 | C8 | H7 | 94.0° | 94.6° |
| O1 | C7 | C8 | H8 | 143.7° | 142.7° |
| C7 | O1 | C10 | H11 | 144.3° | 159.4° |
| C7 | O1 | C10 | H12 | 94.3° | 78.3° |
| C10 | O1 | C7 | C6 | 121.4° | 159.3° |
| C10 | O1 | C7 | C8 | 0.3° | 40.5° |
| O1 | C10 | C9 | H11 | 119.3° | 118.8° |
| O1 | C10 | C9 | H12 | 119.3° | 118.9° |
| O1 | C10 | C9 | C8 | 40.9° | 24.0° |
| C10 | O1 | C7 | H6 | 119.1° | 78.3° |
| O1 | C10 | C9 | H9 | 77.9° | 94.7° |
| O1 | C10 | C9 | H10 | 159.7° | 142.6° |
| O1 | C10 | H11 | H12 | 122.0° | 122.3° |
| C7 | C6 | N1 | H3 | 120.7° | 120.1° |
| C7 | C6 | N1 | H4 | 120.7° | 120.0° |
| C6 | C7 | C8 | H6 | 123.0° | 122.2° |
| C7 | C6 | N1 | C5 | 113.0° | 180.0° |
| C6 | C7 | C8 | C9 | 142.3° | 142.8° |
| C7 | C6 | H3 | H4 | 118.0° | 120.0° |
| C7 | C6 | N1 | H5 | 67.0° | 0.0° |
| C6 | C7 | C8 | H7 | 23.5° | 24.2° |
| C6 | C7 | C8 | H8 | 98.9° | 98.4° |
| N1 | C6 | C7 | C8 | 33.3° | 174.9° |
| C6 | N1 | C5 | H5 | 180.0° | 180.0° |
| C6 | N1 | C5 | O | 23.4° | 0.0° |
| C6 | N1 | C5 | N | 160.0° | 180.0° |
| N1 | C6 | H3 | H4 | 117.9° | 119.9° |
| N1 | C6 | C7 | H6 | 156.3° | 52.8° |
| C7 | C8 | C9 | C10 | 39.1° | 0.1° |
| C7 | C8 | C9 | H7 | 118.8° | 118.6° |
| C7 | C8 | C9 | H8 | 118.8° | 118.7° |
| C8 | C7 | C6 | H3 | 153.9° | 65.0° |
| C8 | C7 | C6 | H4 | 87.3° | 55.0° |
| C7 | C8 | H7 | H8 | 123.4° | 122.7° |
| C7 | C8 | C9 | H9 | 79.7° | 118.6° |
| C7 | C8 | C9 | H10 | 157.8° | 118.8° |
| C10 | C9 | C8 | H9 | 118.8° | 118.7° |
| C10 | C9 | C8 | H10 | 118.8° | 118.7° |
| C10 | C9 | C8 | H7 | 79.8° | 118.6° |
| C10 | C9 | C8 | H8 | 157.9° | 118.7° |
| C10 | C9 | H9 | H10 | 123.4° | 122.8° |
| C9 | C10 | H11 | H12 | 122.0° | 122.3° |
| N1 | C5 | O | N | 176.5° | 180.0° |
| N1 | C5 | N | C3 | 175.0° | 180.0° |
| C5 | N1 | C6 | H3 | 126.3° | 59.9° |
| C5 | N1 | C6 | H4 | 7.6° | 60.0° |
| N1 | C5 | N | H13 | 5.0° | 0.0° |
| C9 | C8 | C7 | H6 | 94.8° | 95.0° |
| C9 | C8 | H7 | H8 | 123.4° | 122.8° |
| C8 | C9 | H9 | H10 | 123.4° | 122.6° |
| C8 | C9 | C10 | H11 | 160.3° | 142.8° |
| C8 | C9 | C10 | H12 | 78.4° | 94.9° |
| O | C5 | N | C3 | 8.4° | 0.0° |
| O | C5 | N1 | H5 | 156.6° | 180.0° |
| O | C5 | N | H13 | 171.6° | 180.0° |
| C5 | N | C3 | H13 | 180.0° | 180.0° |
| C5 | N | C3 | C2 | 148.2° | 155.0° |
| C5 | N | C3 | C4 | 95.1° | 91.6° |
| N | C5 | N1 | H5 | 20.0° | 0.0° |
| C5 | N | C3 | H14 | 26.9° | 31.6° |
| N | C3 | C2 | C4 | 123.1° | 118.4° |
| N | C3 | C2 | H14 | 121.2° | 123.2° |
| N | C3 | C4 | H14 | 122.4° | 123.2° |
| N | C3 | C2 | C1 | 86.1° | 156.3° |
| N | C3 | C4 | C | 101.6° | 156.3° |
| N | C3 | C4 | H1 | 139.1° | 85.0° |
| N | C3 | C4 | H2 | 17.7° | 37.5° |
| N | C3 | C2 | H15 | 33.1° | 37.7° |
| N | C3 | C2 | H16 | 154.7° | 85.0° |
| C2 | C3 | C4 | H14 | 116.3° | 118.5° |
| C3 | C2 | C1 | H15 | 119.2° | 118.6° |
| C3 | C2 | C1 | H16 | 119.2° | 118.7° |
| C3 | C2 | C1 | C | 41.7° | 23.6° |
| C2 | C3 | C4 | C | 19.6° | 37.9° |
| C2 | C3 | C4 | H1 | 99.7° | 156.6° |
| C2 | C3 | C4 | H2 | 138.9° | 80.8° |
| C2 | C3 | N | H13 | 31.8° | 25.1° |
| C3 | C2 | H15 | H16 | 122.3° | 122.6° |
| C3 | C2 | C1 | H17 | 77.6° | 142.9° |
| C3 | C2 | C1 | H18 | 160.9° | 95.7° |
| C4 | C3 | C2 | C1 | 37.1° | 37.9° |
| C3 | C4 | C | C1 | 5.4° | 23.6° |
| C3 | C4 | C | H1 | 119.3° | 118.7° |
| C3 | C4 | C | H2 | 119.3° | 118.8° |
| C3 | C4 | H1 | H2 | 121.9° | 122.7° |
| C4 | C3 | N | H13 | 84.9° | 88.4° |
| C4 | C3 | C2 | H15 | 156.3° | 80.7° |
| C4 | C3 | C2 | H16 | 82.2° | 156.6° |
| C3 | C4 | C | H19 | 124.7° | 95.7° |
| C3 | C4 | C | H20 | 114.0° | 142.9° |
| C2 | C1 | C | H17 | 119.3° | 119.2° |
| C2 | C1 | C | H18 | 119.3° | 119.3° |
| C2 | C1 | C | C4 | 27.9° | 0.0° |
| C1 | C2 | C3 | H14 | 152.7° | 80.5° |
| C1 | C2 | H15 | H16 | 122.2° | 122.7° |
| C2 | C1 | H17 | H18 | 122.2° | 121.4° |
| C2 | C1 | C | H19 | 147.3° | 119.3° |
| C2 | C1 | C | H20 | 91.4° | 119.3° |
| C1 | C | C4 | H19 | 119.4° | 119.3° |
| C1 | C | C4 | H20 | 119.4° | 119.3° |
| C1 | C | C4 | H1 | 124.7° | 142.3° |
| C1 | C | C4 | H2 | 113.9° | 95.2° |
| C | C1 | C2 | H15 | 160.9° | 95.0° |
| C | C1 | C2 | H16 | 77.6° | 142.3° |
| C | C1 | H17 | H18 | 122.2° | 121.5° |
| C1 | C | H19 | H20 | 121.8° | 121.4° |
| C | C4 | H1 | H2 | 122.0° | 122.5° |
| C | C4 | C3 | H14 | 135.9° | 80.6° |
| C4 | C | C1 | H17 | 91.3° | 119.3° |
| C4 | C | C1 | H18 | 147.2° | 119.3° |
| C4 | C | H19 | H20 | 121.9° | 121.4° |
| H1 | C4 | C3 | H14 | 16.6° | 38.1° |
| H1 | C4 | C | H19 | 116.0° | 23.0° |
| H1 | C4 | C | H20 | 5.3° | 98.4° |
| H2 | C4 | C3 | H14 | 104.7° | 160.7° |
| H2 | C4 | C | H19 | 5.4° | 145.5° |
| H2 | C4 | C | H20 | 126.7° | 24.1° |
| H3 | C6 | N1 | H5 | 53.7° | 120.0° |
| H3 | C6 | C7 | H6 | 83.0° | 172.8° |
| H4 | C6 | N1 | H5 | 172.4° | 120.0° |
| H4 | C6 | C7 | H6 | 35.7° | 67.2° |
| H6 | C7 | C8 | H7 | 146.4° | 146.4° |
| H6 | C7 | C8 | H8 | 24.1° | 23.8° |
| H7 | C8 | C9 | H9 | 161.4° | 0.1° |
| H7 | C8 | C9 | H10 | 39.0° | 122.7° |
| H8 | C8 | C9 | H9 | 39.1° | 122.6° |
| H8 | C8 | C9 | H10 | 83.3° | 0.0° |
| H9 | C9 | C10 | H11 | 41.5° | 24.1° |
| H9 | C9 | C10 | H12 | 162.8° | 146.4° |
| H10 | C9 | C10 | H11 | 81.0° | 98.6° |
| H10 | C9 | C10 | H12 | 40.4° | 23.7° |
| H13 | N | C3 | H14 | 153.1° | 148.4° |
| H14 | C3 | C2 | H15 | 88.1° | 160.9° |
| H14 | C3 | C2 | H16 | 33.5° | 38.2° |
| H15 | C2 | C1 | H17 | 41.7° | 24.3° |
| H15 | C2 | C1 | H18 | 79.8° | 145.7° |
| H16 | C2 | C1 | H17 | 163.2° | 98.4° |
| H16 | C2 | C1 | H18 | 41.7° | 23.0° |
| H17 | C1 | C | H19 | 28.1° | 121.5° |
| H17 | C1 | C | H20 | 149.3° | 0.0° |
| H18 | C1 | C | H19 | 93.4° | 0.0° |
| H18 | C1 | C | H20 | 27.8° | 121.4° |
