46H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | N | sing | 1.47Å | 1.49Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| N | C5 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 110.9° | 109.3° |
| C3 | C2 | C1 | 111.1° | 109.2° |
| C2 | C3 | H18 | 109.1° | 109.5° |
| C2 | C3 | H19 | 109.1° | 109.5° |
| C3 | C2 | H20 | 109.0° | 109.5° |
| C3 | C2 | H21 | 109.0° | 109.5° |
| C3 | C4 | N | 110.3° | 109.5° |
| C3 | C4 | H1 | 109.3° | 109.5° |
| C3 | C4 | H2 | 109.3° | 109.4° |
| C4 | C3 | H18 | 109.1° | 109.5° |
| C4 | C3 | H19 | 109.1° | 109.5° |
| C2 | C1 | C | 109.4° | 109.5° |
| C2 | C1 | C5 | 110.0° | 109.3° |
| C2 | C1 | H15 | 109.3° | 109.5° |
| C1 | C2 | H20 | 109.1° | 109.5° |
| C1 | C2 | H21 | 109.1° | 109.5° |
| C4 | N | C5 | 112.3° | 111.2° |
| N | C4 | H1 | 109.3° | 109.4° |
| N | C4 | H2 | 109.3° | 109.5° |
| C4 | N | H16 | 108.8° | 111.0° |
| N1 | C6 | C7 | 110.3° | 108.8° |
| C6 | N1 | C10 | 112.7° | 118.8° |
| C6 | N1 | C | 127.5° | 120.6° |
| N1 | C6 | H5 | 109.3° | 109.6° |
| N1 | C6 | H6 | 109.2° | 109.6° |
| C6 | C7 | C8 | 111.1° | 109.3° |
| C7 | C6 | H5 | 109.3° | 109.6° |
| C7 | C6 | H6 | 109.3° | 109.6° |
| C6 | C7 | H7 | 109.1° | 109.5° |
| C6 | C7 | H8 | 109.1° | 109.5° |
| C10 | N1 | C | 119.8° | 120.6° |
| N1 | C10 | C9 | 110.2° | 108.8° |
| N1 | C10 | H13 | 109.3° | 109.6° |
| N1 | C10 | H14 | 109.3° | 109.6° |
| N1 | C | C1 | 117.9° | 119.9° |
| N1 | C | O | 121.3° | 120.0° |
| C10 | C9 | C8 | 110.8° | 109.3° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C10 | C9 | H12 | 109.1° | 109.5° |
| C9 | C10 | H13 | 109.3° | 109.5° |
| C9 | C10 | H14 | 109.3° | 109.6° |
| C | C1 | C5 | 109.6° | 109.5° |
| C1 | C | O | 120.9° | 120.0° |
| C | C1 | H15 | 109.5° | 109.5° |
| C1 | C5 | N | 113.0° | 109.5° |
| C1 | C5 | H3 | 108.6° | 109.5° |
| C1 | C5 | H4 | 108.6° | 109.4° |
| C5 | C1 | H15 | 109.0° | 109.5° |
| C7 | C8 | C9 | 110.6° | 109.6° |
| C8 | C7 | H7 | 109.1° | 109.5° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| C7 | C8 | H9 | 109.2° | 109.4° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| N | C5 | H3 | 108.6° | 109.5° |
| N | C5 | H4 | 108.6° | 109.5° |
| C5 | N | H16 | 108.7° | 111.0° |
| C9 | C8 | H9 | 109.2° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.1° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.7° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.8° |
| H18 | C3 | H19 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H18 | 120.2° | 119.9° |
| C2 | C3 | C4 | H19 | 120.2° | 120.0° |
| C3 | C2 | C1 | H20 | 120.2° | 119.9° |
| C3 | C2 | C1 | H21 | 120.2° | 119.9° |
| C2 | C3 | C4 | N | 66.4° | 59.2° |
| C3 | C2 | C1 | C | 136.4° | 177.5° |
| C3 | C2 | C1 | C5 | 15.9° | 57.6° |
| C2 | C3 | C4 | H1 | 53.8° | 60.8° |
| C2 | C3 | C4 | H2 | 173.5° | 179.2° |
| C3 | C2 | C1 | H15 | 103.7° | 62.3° |
| C2 | C3 | H18 | H19 | 119.3° | 120.1° |
| C3 | C2 | H20 | H21 | 119.2° | 120.2° |
| C4 | C3 | C2 | C1 | 44.0° | 57.7° |
| C3 | C4 | N | H1 | 120.2° | 120.0° |
| C3 | C4 | N | H2 | 120.2° | 120.0° |
| C3 | C4 | N | C5 | 22.0° | 61.7° |
| C3 | C4 | H1 | H2 | 119.6° | 120.0° |
| C3 | C4 | N | H16 | 142.4° | 62.3° |
| C4 | C3 | H18 | H19 | 119.3° | 120.1° |
| C4 | C3 | C2 | H20 | 164.3° | 177.6° |
| C4 | C3 | C2 | H21 | 76.2° | 62.2° |
| C2 | C1 | C | N1 | 84.5° | 94.9° |
| C2 | C1 | C | C5 | 120.7° | 119.8° |
| C2 | C1 | C | H15 | 119.7° | 120.2° |
| C2 | C1 | C5 | H15 | 119.8° | 120.0° |
| C2 | C1 | C | O | 96.4° | 85.1° |
| C2 | C1 | C5 | N | 60.1° | 59.2° |
| C2 | C1 | C5 | H3 | 60.4° | 60.8° |
| C2 | C1 | C5 | H4 | 179.3° | 179.2° |
| C1 | C2 | C3 | H18 | 164.2° | 177.6° |
| C1 | C2 | C3 | H19 | 76.2° | 62.3° |
| C1 | C2 | H20 | H21 | 119.3° | 120.1° |
| C4 | N | C5 | C1 | 39.2° | 61.8° |
| C4 | N | C5 | H16 | 120.4° | 124.1° |
| N | C4 | H1 | H2 | 119.6° | 120.0° |
| C4 | N | C5 | H3 | 81.3° | 58.3° |
| C4 | N | C5 | H4 | 159.8° | 178.3° |
| N | C4 | C3 | H18 | 173.4° | 179.1° |
| N | C4 | C3 | H19 | 53.9° | 60.8° |
| N1 | C6 | C7 | H5 | 120.1° | 119.7° |
| N1 | C6 | C7 | H6 | 120.1° | 119.8° |
| C6 | N1 | C10 | C | 177.7° | 179.9° |
| C6 | N1 | C10 | C9 | 58.9° | 53.6° |
| C6 | N1 | C | C1 | 3.5° | 174.6° |
| C6 | N1 | C | O | 175.6° | 5.4° |
| N1 | C6 | C7 | C8 | 55.0° | 54.6° |
| N1 | C6 | H5 | H6 | 119.6° | 120.4° |
| N1 | C6 | C7 | H7 | 175.2° | 174.6° |
| N1 | C6 | C7 | H8 | 65.2° | 65.4° |
| C6 | N1 | C10 | H13 | 179.1° | 173.3° |
| C6 | N1 | C10 | H14 | 61.2° | 66.2° |
| C7 | C6 | N1 | C10 | 58.2° | 53.6° |
| C7 | C6 | N1 | C | 119.3° | 126.4° |
| C6 | C7 | C8 | H7 | 120.2° | 120.0° |
| C6 | C7 | C8 | H8 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 53.9° | 61.3° |
| C7 | C6 | H5 | H6 | 119.6° | 120.4° |
| C6 | C7 | H7 | H8 | 119.3° | 120.1° |
| C6 | C7 | C8 | H9 | 66.3° | 58.7° |
| C6 | C7 | C8 | H10 | 174.1° | 178.6° |
| N1 | C10 | C9 | H13 | 120.1° | 119.8° |
| N1 | C10 | C9 | H14 | 120.1° | 119.8° |
| C10 | N1 | C | C1 | 179.1° | 5.4° |
| C10 | N1 | C | O | 1.7° | 174.6° |
| N1 | C10 | C9 | C8 | 56.4° | 54.6° |
| C10 | N1 | C6 | H5 | 61.9° | 66.2° |
| C10 | N1 | C6 | H6 | 178.4° | 173.4° |
| N1 | C10 | C9 | H11 | 63.8° | 174.5° |
| N1 | C10 | C9 | H12 | 176.6° | 65.3° |
| N1 | C10 | H13 | H14 | 119.6° | 120.4° |
| C | N1 | C10 | C9 | 118.8° | 126.4° |
| N1 | C | C1 | O | 179.1° | 180.0° |
| N1 | C | C1 | C5 | 154.8° | 145.3° |
| C | N1 | C6 | H5 | 120.6° | 113.9° |
| C | N1 | C6 | H6 | 0.8° | 6.5° |
| C | N1 | C10 | H13 | 1.3° | 6.6° |
| C | N1 | C10 | H14 | 121.1° | 113.9° |
| N1 | C | C1 | H15 | 35.3° | 25.2° |
| C10 | C9 | C8 | C7 | 54.5° | 61.3° |
| C10 | C9 | C8 | H11 | 120.2° | 119.9° |
| C10 | C9 | C8 | H12 | 120.2° | 120.0° |
| C10 | C9 | C8 | H9 | 65.7° | 58.7° |
| C10 | C9 | C8 | H10 | 174.7° | 178.6° |
| C10 | C9 | H11 | H12 | 119.4° | 120.1° |
| C9 | C10 | H13 | H14 | 119.7° | 120.3° |
| C | C1 | C5 | H15 | 119.8° | 120.1° |
| C | C1 | C5 | N | 179.5° | 179.1° |
| C | C1 | C5 | H3 | 60.0° | 59.1° |
| C | C1 | C5 | H4 | 59.0° | 60.9° |
| C | C1 | C2 | H20 | 16.1° | 62.5° |
| C | C1 | C2 | H21 | 103.4° | 57.7° |
| C5 | C1 | C | O | 24.3° | 34.7° |
| C1 | C5 | N | H3 | 120.5° | 120.0° |
| C1 | C5 | N | H4 | 120.5° | 120.0° |
| C1 | C5 | H3 | H4 | 118.4° | 120.0° |
| C1 | C5 | N | H16 | 81.2° | 62.3° |
| C5 | C1 | C2 | H20 | 104.3° | 177.6° |
| C5 | C1 | C2 | H21 | 136.1° | 62.2° |
| O | C | C1 | H15 | 143.9° | 154.8° |
| C7 | C8 | C9 | H9 | 120.2° | 120.0° |
| C7 | C8 | C9 | H10 | 120.2° | 120.1° |
| C8 | C7 | C6 | H5 | 65.1° | 65.2° |
| C8 | C7 | C6 | H6 | 175.1° | 174.4° |
| C8 | C7 | H7 | H8 | 119.3° | 120.0° |
| C7 | C8 | H9 | H10 | 119.5° | 120.0° |
| C7 | C8 | C9 | H11 | 65.7° | 178.7° |
| C7 | C8 | C9 | H12 | 174.7° | 58.6° |
| C5 | N | C4 | H1 | 98.2° | 58.3° |
| C5 | N | C4 | H2 | 142.1° | 178.3° |
| N | C5 | H3 | H4 | 118.4° | 120.0° |
| N | C5 | C1 | H15 | 59.7° | 60.8° |
| C9 | C8 | C7 | H7 | 174.1° | 178.7° |
| C9 | C8 | C7 | H8 | 66.4° | 58.6° |
| C9 | C8 | H9 | H10 | 119.5° | 120.0° |
| C8 | C9 | H11 | H12 | 119.4° | 120.1° |
| C8 | C9 | C10 | H13 | 176.5° | 174.4° |
| C8 | C9 | C10 | H14 | 63.7° | 65.2° |
| H1 | C4 | N | H16 | 22.2° | 177.6° |
| H1 | C4 | C3 | H18 | 66.4° | 59.1° |
| H1 | C4 | C3 | H19 | 174.0° | 179.2° |
| H2 | C4 | N | H16 | 97.5° | 57.6° |
| H2 | C4 | C3 | H18 | 53.3° | 60.9° |
| H2 | C4 | C3 | H19 | 66.3° | 59.2° |
| H3 | C5 | C1 | H15 | 179.8° | 179.2° |
| H3 | C5 | N | H16 | 158.3° | 177.6° |
| H4 | C5 | C1 | H15 | 60.9° | 59.2° |
| H4 | C5 | N | H16 | 39.4° | 57.7° |
| H5 | C6 | C7 | H7 | 55.1° | 54.8° |
| H5 | C6 | C7 | H8 | 174.6° | 174.9° |
| H6 | C6 | C7 | H7 | 64.7° | 65.6° |
| H6 | C6 | C7 | H8 | 54.9° | 54.5° |
| H7 | C7 | C8 | H9 | 53.9° | 61.3° |
| H7 | C7 | C8 | H10 | 65.7° | 58.6° |
| H8 | C7 | C8 | H9 | 173.5° | 178.6° |
| H8 | C7 | C8 | H10 | 53.8° | 61.4° |
| H9 | C8 | C9 | H11 | 174.1° | 61.3° |
| H9 | C8 | C9 | H12 | 54.5° | 178.6° |
| H10 | C8 | C9 | H11 | 54.5° | 58.7° |
| H10 | C8 | C9 | H12 | 65.1° | 61.5° |
| H11 | C9 | C10 | H13 | 56.3° | 65.7° |
| H11 | C9 | C10 | H14 | 176.1° | 54.8° |
| H12 | C9 | C10 | H13 | 63.3° | 54.4° |
| H12 | C9 | C10 | H14 | 56.5° | 174.9° |
| H15 | C1 | C2 | H20 | 136.0° | 57.6° |
| H15 | C1 | C2 | H21 | 16.5° | 177.8° |
| H18 | C3 | C2 | H20 | 75.5° | 62.5° |
| H18 | C3 | C2 | H21 | 44.0° | 57.7° |
| H19 | C3 | C2 | H20 | 44.0° | 57.6° |
| H19 | C3 | C2 | H21 | 163.5° | 177.8° |
