46J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N | C4 | sing | 1.47Å | 1.49Å | |
| N | C5 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N1 | C | sing | 1.35Å | 1.34Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 1.01Å | 1.00Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 110.8° | 109.4° |
| C7 | C8 | C9 | 111.3° | 109.6° |
| C7 | C8 | H10 | 109.0° | 109.4° |
| C7 | C8 | H11 | 109.0° | 109.4° |
| C8 | C7 | H12 | 109.1° | 109.5° |
| C8 | C7 | H13 | 109.1° | 109.5° |
| C7 | C6 | N1 | 109.2° | 109.0° |
| C6 | C7 | H12 | 109.1° | 109.6° |
| C6 | C7 | H13 | 109.1° | 109.4° |
| C7 | C6 | H14 | 109.5° | 109.6° |
| C7 | C6 | H15 | 109.6° | 109.6° |
| C8 | C9 | C10 | 111.1° | 109.3° |
| C8 | C9 | H8 | 109.1° | 109.5° |
| C8 | C9 | H9 | 109.1° | 109.6° |
| C9 | C8 | H10 | 109.0° | 109.5° |
| C9 | C8 | H11 | 109.0° | 109.5° |
| C4 | C3 | C2 | 110.7° | 109.2° |
| C3 | C4 | N | 110.3° | 109.5° |
| C4 | C3 | H4 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C3 | C4 | H20 | 109.3° | 109.5° |
| C3 | C4 | H21 | 109.3° | 109.4° |
| C3 | C2 | C1 | 111.1° | 109.2° |
| C3 | C2 | H2 | 109.1° | 109.6° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C2 | C3 | H4 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C6 | N1 | C | 125.2° | 120.6° |
| C6 | N1 | C10 | 112.2° | 118.7° |
| N1 | C6 | H14 | 109.6° | 109.6° |
| N1 | C6 | H15 | 109.6° | 109.2° |
| C4 | N | C5 | 111.7° | 111.2° |
| C4 | N | H18 | 108.9° | 110.9° |
| N | C4 | H20 | 109.3° | 109.5° |
| N | C4 | H21 | 109.3° | 109.5° |
| N | C5 | C1 | 109.2° | 109.5° |
| N | C5 | H16 | 109.5° | 109.4° |
| N | C5 | H17 | 109.5° | 109.5° |
| C5 | N | H18 | 108.9° | 111.0° |
| C2 | C1 | C5 | 110.2° | 109.3° |
| C2 | C1 | C | 110.2° | 109.5° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.6° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C5 | C1 | C | 110.3° | 109.5° |
| C5 | C1 | H1 | 108.5° | 109.5° |
| C1 | C5 | H16 | 109.5° | 109.5° |
| C1 | C5 | H17 | 109.5° | 109.5° |
| C1 | C | N1 | 117.1° | 120.0° |
| C1 | C | O | 121.3° | 120.0° |
| C | C1 | H1 | 108.9° | 109.5° |
| C9 | C10 | N1 | 109.4° | 108.8° |
| C9 | C10 | H6 | 109.5° | 109.6° |
| C9 | C10 | H7 | 109.5° | 109.7° |
| C10 | C9 | H8 | 109.1° | 109.5° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C | N1 | C10 | 122.4° | 120.6° |
| N1 | C | O | 121.6° | 120.0° |
| N1 | C10 | H6 | 109.5° | 109.6° |
| N1 | C10 | H7 | 109.5° | 109.6° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.6° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C6 | H15 | 109.4° | 109.7° |
| H16 | C5 | H17 | 109.5° | 109.5° |
| H20 | C4 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H12 | 120.2° | 120.1° |
| C8 | C7 | C6 | H13 | 120.2° | 119.9° |
| C7 | C8 | C9 | H10 | 120.3° | 120.0° |
| C7 | C8 | C9 | H11 | 120.3° | 120.0° |
| C8 | C7 | C6 | N1 | 56.6° | 54.4° |
| C7 | C8 | C9 | C10 | 52.2° | 61.4° |
| C7 | C8 | C9 | H8 | 172.4° | 178.7° |
| C7 | C8 | C9 | H9 | 68.0° | 58.6° |
| C7 | C8 | H10 | H11 | 119.1° | 119.9° |
| C8 | C7 | H12 | H13 | 119.3° | 120.1° |
| C8 | C7 | C6 | H14 | 176.6° | 174.4° |
| C8 | C7 | C6 | H15 | 63.4° | 65.1° |
| C6 | C7 | C8 | C9 | 52.8° | 61.2° |
| C7 | C6 | N1 | H14 | 120.0° | 120.0° |
| C7 | C6 | N1 | H15 | 120.0° | 119.7° |
| C7 | C6 | N1 | C | 114.2° | 126.4° |
| C7 | C6 | N1 | C10 | 62.2° | 53.3° |
| C6 | C7 | C8 | H10 | 67.5° | 58.8° |
| C6 | C7 | C8 | H11 | 173.0° | 178.7° |
| C6 | C7 | H12 | H13 | 119.4° | 119.9° |
| C7 | C6 | H14 | H15 | 120.1° | 120.4° |
| C8 | C9 | C10 | H8 | 120.2° | 119.9° |
| C8 | C9 | C10 | H9 | 120.3° | 120.0° |
| C8 | C9 | C10 | N1 | 55.5° | 54.6° |
| C8 | C9 | C10 | H6 | 64.5° | 65.1° |
| C8 | C9 | C10 | H7 | 175.5° | 174.5° |
| C8 | C9 | H8 | H9 | 119.3° | 120.1° |
| C9 | C8 | H10 | H11 | 119.2° | 120.0° |
| C9 | C8 | C7 | H12 | 67.5° | 178.7° |
| C9 | C8 | C7 | H13 | 173.0° | 58.6° |
| C4 | C3 | C2 | H4 | 120.2° | 119.9° |
| C4 | C3 | C2 | H5 | 120.2° | 120.0° |
| C3 | C4 | N | H20 | 120.1° | 120.0° |
| C3 | C4 | N | H21 | 120.1° | 120.0° |
| C3 | C4 | N | C5 | 60.6° | 61.8° |
| C4 | C3 | C2 | C1 | 54.7° | 57.7° |
| C4 | C3 | C2 | H2 | 174.9° | 62.3° |
| C4 | C3 | C2 | H3 | 65.6° | 177.6° |
| C4 | C3 | H4 | H5 | 119.4° | 120.1° |
| C3 | C4 | N | H18 | 179.1° | 174.2° |
| C3 | C4 | H20 | H21 | 119.6° | 119.9° |
| C2 | C3 | C4 | N | 56.8° | 59.2° |
| C3 | C2 | C1 | H2 | 120.3° | 120.0° |
| C3 | C2 | C1 | H3 | 120.3° | 119.9° |
| C3 | C2 | C1 | C5 | 54.6° | 57.7° |
| C3 | C2 | C1 | C | 176.6° | 177.6° |
| C3 | C2 | C1 | H1 | 64.1° | 62.3° |
| C3 | C2 | H2 | H3 | 119.3° | 120.2° |
| C2 | C3 | H4 | H5 | 119.5° | 120.1° |
| C2 | C3 | C4 | H20 | 63.3° | 60.8° |
| C2 | C3 | C4 | H21 | 176.9° | 179.2° |
| C6 | N1 | C | C1 | 3.0° | 175.9° |
| C6 | N1 | C10 | C9 | 61.5° | 53.4° |
| C6 | N1 | C | C10 | 176.0° | 179.7° |
| C6 | N1 | C | O | 177.0° | 4.1° |
| C6 | N1 | C10 | H6 | 58.4° | 66.4° |
| C6 | N1 | C10 | H7 | 178.5° | 173.2° |
| N1 | C6 | C7 | H12 | 63.6° | 174.5° |
| N1 | C6 | C7 | H13 | 176.8° | 65.6° |
| N1 | C6 | H14 | H15 | 120.1° | 120.0° |
| C4 | N | C5 | H18 | 120.4° | 124.0° |
| C4 | N | C5 | C1 | 60.1° | 61.8° |
| N | C4 | C3 | H4 | 63.4° | 179.1° |
| N | C4 | C3 | H5 | 177.0° | 60.7° |
| C4 | N | C5 | H16 | 59.8° | 178.2° |
| C4 | N | C5 | H17 | 179.9° | 58.2° |
| N | C4 | H20 | H21 | 119.6° | 120.1° |
| N | C5 | C1 | C2 | 56.6° | 59.2° |
| N | C5 | C1 | H16 | 120.0° | 120.0° |
| N | C5 | C1 | H17 | 119.9° | 120.0° |
| N | C5 | C1 | C | 178.5° | 179.1° |
| N | C5 | C1 | H1 | 62.3° | 60.8° |
| N | C5 | H16 | H17 | 120.1° | 120.0° |
| C5 | N | C4 | H20 | 59.5° | 58.2° |
| C5 | N | C4 | H21 | 179.3° | 178.3° |
| C2 | C1 | C5 | C | 122.0° | 119.9° |
| C2 | C1 | C5 | H1 | 118.9° | 120.0° |
| C2 | C1 | C | H1 | 119.1° | 120.1° |
| C2 | C1 | C | N1 | 151.4° | 157.9° |
| C2 | C1 | C | O | 28.6° | 22.0° |
| C1 | C2 | H2 | H3 | 119.3° | 120.1° |
| C1 | C2 | C3 | H4 | 65.5° | 177.6° |
| C1 | C2 | C3 | H5 | 174.9° | 62.3° |
| C2 | C1 | C5 | H16 | 63.4° | 179.2° |
| C2 | C1 | C5 | H17 | 176.5° | 60.8° |
| C5 | C1 | C | H1 | 119.0° | 120.1° |
| C5 | C1 | C | N1 | 86.6° | 82.3° |
| C5 | C1 | C | O | 93.3° | 97.7° |
| C5 | C1 | C2 | H2 | 174.9° | 62.3° |
| C5 | C1 | C2 | H3 | 65.7° | 177.6° |
| C1 | C5 | H16 | H17 | 120.1° | 120.0° |
| C1 | C5 | N | H18 | 179.5° | 174.2° |
| C1 | C | N1 | O | 180.0° | 180.0° |
| C1 | C | N1 | C10 | 179.0° | 4.3° |
| C | C1 | C2 | H2 | 63.1° | 57.6° |
| C | C1 | C2 | H3 | 56.3° | 62.5° |
| C | C1 | C5 | H16 | 58.6° | 60.9° |
| C | C1 | C5 | H17 | 61.5° | 59.1° |
| C9 | C10 | N1 | C | 114.9° | 126.4° |
| C9 | C10 | N1 | H6 | 120.0° | 119.8° |
| C9 | C10 | N1 | H7 | 120.0° | 119.9° |
| C9 | C10 | H6 | H7 | 120.1° | 120.4° |
| C10 | C9 | H8 | H9 | 119.3° | 120.1° |
| C10 | C9 | C8 | H10 | 68.1° | 58.6° |
| C10 | C9 | C8 | H11 | 172.5° | 178.6° |
| N1 | C | C1 | H1 | 32.3° | 37.8° |
| C | N1 | C10 | H6 | 125.1° | 113.8° |
| C | N1 | C10 | H7 | 5.1° | 6.5° |
| C | N1 | C6 | H14 | 5.8° | 6.4° |
| C | N1 | C6 | H15 | 125.8° | 113.8° |
| C10 | N1 | C | O | 1.0° | 175.7° |
| N1 | C10 | H6 | H7 | 120.1° | 120.3° |
| N1 | C10 | C9 | H8 | 175.7° | 174.6° |
| N1 | C10 | C9 | H9 | 64.8° | 65.4° |
| C10 | N1 | C6 | H14 | 177.9° | 173.3° |
| C10 | N1 | C6 | H15 | 57.8° | 66.4° |
| O | C | C1 | H1 | 147.7° | 142.2° |
| H1 | C1 | C2 | H2 | 56.1° | 177.8° |
| H1 | C1 | C2 | H3 | 175.6° | 57.7° |
| H1 | C1 | C5 | H16 | 177.8° | 59.2° |
| H1 | C1 | C5 | H17 | 57.7° | 179.2° |
| H2 | C2 | C3 | H4 | 54.8° | 57.7° |
| H2 | C2 | C3 | H5 | 64.9° | 177.8° |
| H3 | C2 | C3 | H4 | 174.3° | 62.5° |
| H3 | C2 | C3 | H5 | 54.6° | 57.6° |
| H4 | C3 | C4 | H20 | 176.5° | 59.1° |
| H4 | C3 | C4 | H21 | 56.7° | 60.8° |
| H5 | C3 | C4 | H20 | 56.9° | 179.3° |
| H5 | C3 | C4 | H21 | 62.9° | 59.3° |
| H6 | C10 | C9 | H8 | 55.7° | 54.8° |
| H6 | C10 | C9 | H9 | 175.3° | 174.9° |
| H7 | C10 | C9 | H8 | 64.3° | 65.6° |
| H7 | C10 | C9 | H9 | 55.2° | 54.5° |
| H8 | C9 | C8 | H10 | 52.2° | 61.3° |
| H8 | C9 | C8 | H11 | 67.3° | 58.7° |
| H9 | C9 | C8 | H10 | 171.7° | 178.6° |
| H9 | C9 | C8 | H11 | 52.2° | 61.4° |
| H10 | C8 | C7 | H12 | 172.3° | 61.3° |
| H10 | C8 | C7 | H13 | 52.7° | 178.6° |
| H11 | C8 | C7 | H12 | 52.8° | 58.6° |
| H11 | C8 | C7 | H13 | 66.8° | 61.5° |
| H12 | C7 | C6 | H14 | 56.4° | 65.5° |
| H12 | C7 | C6 | H15 | 176.4° | 55.0° |
| H13 | C7 | C6 | H14 | 63.2° | 54.4° |
| H13 | C7 | C6 | H15 | 56.8° | 174.9° |
| H16 | C5 | N | H18 | 60.5° | 54.1° |
| H17 | C5 | N | H18 | 59.6° | 65.8° |
| H18 | N | C4 | H20 | 60.8° | 65.8° |
| H18 | N | C4 | H21 | 58.9° | 54.2° |
