LJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.52Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.52Å | 1.52Å | |
| C8 | C13 | sing | 1.52Å | 1.50Å | |
| C7 | C13 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.3° | 121.8° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H17 | 118.2° | 119.5° |
| N | C4 | C5 | 123.8° | 120.7° |
| N | C4 | H2 | 118.1° | 119.7° |
| C3 | C2 | C1 | 119.7° | 119.2° |
| C2 | C3 | H17 | 118.2° | 119.6° |
| C3 | C2 | H18 | 120.2° | 120.4° |
| C4 | C5 | C1 | 118.0° | 119.0° |
| C4 | C5 | N1 | 122.2° | 120.6° |
| C5 | C4 | H2 | 118.1° | 119.7° |
| C2 | C1 | C5 | 117.5° | 118.4° |
| C2 | C1 | C | 120.7° | 120.8° |
| C1 | C2 | H18 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.7° | 120.5° |
| C5 | C1 | C | 121.8° | 120.8° |
| C5 | N1 | C6 | 122.6° | 120.0° |
| C5 | N1 | H1 | 118.7° | 120.0° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| N1 | C6 | O | 123.6° | 120.0° |
| N1 | C6 | C7 | 114.5° | 120.0° |
| C6 | N1 | H1 | 118.7° | 120.0° |
| O | C6 | C7 | 121.9° | 120.0° |
| C6 | C7 | C8 | 116.5° | 117.5° |
| C6 | C7 | C13 | 116.4° | 117.5° |
| C6 | C7 | H3 | 117.5° | 115.5° |
| C8 | C9 | C10 | 117.1° | 110.5° |
| C9 | C8 | C7 | 117.3° | 119.8° |
| C9 | C8 | C13 | 120.1° | 120.0° |
| C9 | C8 | H4 | 115.5° | 114.2° |
| C8 | C9 | H12 | 107.6° | 109.3° |
| C8 | C9 | H13 | 107.5° | 109.3° |
| C9 | C10 | C11 | 111.8° | 108.6° |
| C9 | C10 | H5 | 108.9° | 109.6° |
| C9 | C10 | H6 | 108.9° | 109.8° |
| C10 | C9 | H12 | 107.5° | 109.2° |
| C10 | C9 | H13 | 107.5° | 109.3° |
| C7 | C8 | C13 | 60.5° | 60.7° |
| C8 | C7 | C13 | 58.9° | 59.6° |
| C8 | C7 | H3 | 117.3° | 117.7° |
| C7 | C8 | H4 | 115.8° | 115.9° |
| C8 | C13 | C7 | 60.6° | 59.8° |
| C8 | C13 | C12 | 118.3° | 120.6° |
| C13 | C8 | H4 | 116.3° | 116.0° |
| C8 | C13 | H7 | 116.4° | 117.2° |
| C7 | C13 | C12 | 118.8° | 116.0° |
| C13 | C7 | H3 | 117.3° | 117.5° |
| C7 | C13 | H7 | 115.9° | 117.2° |
| C10 | C11 | C12 | 111.3° | 108.6° |
| C11 | C10 | H5 | 108.9° | 109.6° |
| C11 | C10 | H6 | 108.9° | 109.6° |
| C10 | C11 | H10 | 109.0° | 109.7° |
| C10 | C11 | H11 | 109.0° | 109.6° |
| C13 | C12 | C11 | 113.8° | 110.1° |
| C12 | C13 | H7 | 115.7° | 114.9° |
| C13 | C12 | H8 | 108.4° | 109.4° |
| C13 | C12 | H9 | 108.4° | 109.3° |
| C11 | C12 | H8 | 108.4° | 109.4° |
| C11 | C12 | H9 | 108.4° | 109.3° |
| C12 | C11 | H10 | 109.0° | 109.6° |
| C12 | C11 | H11 | 109.0° | 109.6° |
| H5 | C10 | H6 | 109.4° | 109.6° |
| H8 | C12 | H9 | 109.5° | 109.3° |
| H10 | C11 | H11 | 109.5° | 109.7° |
| H12 | C9 | H13 | 109.5° | 109.2° |
| H14 | C | H15 | 109.5° | 109.4° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H17 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 0.1° | 0.0° |
| N | C3 | C2 | C1 | 1.5° | 0.8° |
| C3 | N | C4 | H2 | 179.9° | 179.7° |
| N | C3 | C2 | H18 | 178.5° | 179.9° |
| C4 | N | C3 | C2 | 0.6° | 0.6° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.2° | 0.3° |
| N | C4 | C5 | N1 | 177.4° | 179.8° |
| C4 | N | C3 | H17 | 179.4° | 180.0° |
| C3 | C2 | C1 | H18 | 180.0° | 179.2° |
| C3 | C2 | C1 | C5 | 1.7° | 0.5° |
| C3 | C2 | C1 | C | 176.9° | 179.5° |
| C4 | C5 | C1 | C2 | 1.0° | 0.0° |
| C4 | C5 | C1 | N1 | 177.7° | 179.9° |
| C4 | C5 | C1 | C | 177.6° | 179.9° |
| C4 | C5 | N1 | C6 | 79.1° | 24.7° |
| C4 | C5 | N1 | H1 | 101.0° | 154.9° |
| C2 | C1 | C5 | C | 178.6° | 180.0° |
| C2 | C1 | C5 | N1 | 176.6° | 179.9° |
| C2 | C1 | C | H14 | 89.3° | 90.0° |
| C2 | C1 | C | H15 | 150.7° | 29.9° |
| C2 | C1 | C | H16 | 30.7° | 150.0° |
| C1 | C2 | C3 | H17 | 178.4° | 179.8° |
| C1 | C5 | N1 | C6 | 98.5° | 155.2° |
| C1 | C5 | N1 | H1 | 81.5° | 25.1° |
| C1 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C1 | C | H14 | 89.2° | 90.1° |
| C5 | C1 | C | H15 | 30.8° | 150.0° |
| C5 | C1 | C | H16 | 150.8° | 30.0° |
| C5 | C1 | C2 | H18 | 178.3° | 179.8° |
| N1 | C5 | C1 | C | 4.8° | 0.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.6° |
| C5 | N1 | C6 | O | 4.2° | 5.7° |
| C5 | N1 | C6 | C7 | 175.1° | 174.3° |
| N1 | C5 | C4 | H2 | 2.6° | 0.1° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.1° |
| C | C1 | C2 | H18 | 3.1° | 0.3° |
| N1 | C6 | O | C7 | 179.2° | 180.0° |
| N1 | C6 | C7 | C8 | 153.4° | 111.8° |
| N1 | C6 | C7 | C13 | 140.0° | 180.0° |
| N1 | C6 | C7 | H3 | 6.5° | 34.2° |
| O | C6 | C7 | C8 | 25.9° | 68.1° |
| O | C6 | C7 | C13 | 40.7° | 0.0° |
| O | C6 | N1 | H1 | 175.8° | 174.6° |
| O | C6 | C7 | H3 | 172.7° | 145.8° |
| C6 | C7 | C8 | C9 | 142.9° | 142.8° |
| C6 | C7 | C8 | C13 | 106.1° | 107.4° |
| C6 | C7 | C8 | H3 | 146.9° | 145.3° |
| C6 | C7 | C13 | H3 | 146.6° | 145.1° |
| C6 | C7 | C13 | C12 | 145.4° | 140.9° |
| C7 | C6 | N1 | H1 | 5.0° | 5.3° |
| C6 | C7 | C8 | H4 | 0.8° | 0.8° |
| C6 | C7 | C13 | H7 | 0.6° | 0.1° |
| C8 | C9 | C10 | H12 | 121.1° | 120.3° |
| C8 | C9 | C10 | H13 | 121.1° | 120.3° |
| C9 | C8 | C7 | C13 | 110.9° | 109.8° |
| C9 | C8 | C7 | H4 | 142.1° | 143.6° |
| C9 | C8 | C13 | H4 | 147.4° | 144.0° |
| C8 | C9 | C10 | C11 | 34.1° | 54.9° |
| C9 | C8 | C13 | C12 | 2.5° | 5.3° |
| C9 | C8 | C7 | H3 | 4.0° | 2.5° |
| C8 | C9 | C10 | H5 | 86.3° | 174.6° |
| C8 | C9 | C10 | H6 | 154.5° | 64.9° |
| C9 | C8 | C13 | H7 | 147.4° | 143.4° |
| C8 | C9 | H12 | H13 | 116.6° | 119.5° |
| C10 | C9 | C8 | C7 | 66.8° | 49.5° |
| C10 | C9 | C8 | C13 | 3.4° | 21.7° |
| C9 | C10 | C11 | H5 | 120.4° | 119.8° |
| C9 | C10 | C11 | H6 | 120.3° | 119.9° |
| C9 | C10 | C11 | C12 | 59.5° | 74.4° |
| C10 | C9 | C8 | H4 | 151.0° | 166.3° |
| C9 | C10 | H5 | H6 | 118.9° | 120.6° |
| C9 | C10 | C11 | H10 | 179.8° | 165.8° |
| C9 | C10 | C11 | H11 | 60.8° | 45.3° |
| C10 | C9 | H12 | H13 | 116.5° | 119.5° |
| C7 | C8 | C13 | H4 | 106.2° | 106.5° |
| C8 | C7 | C13 | H3 | 106.9° | 107.5° |
| C7 | C8 | C13 | C12 | 108.9° | 104.2° |
| C7 | C8 | C13 | H7 | 106.2° | 107.1° |
| C7 | C8 | C9 | H12 | 54.3° | 70.7° |
| C7 | C8 | C9 | H13 | 172.1° | 169.8° |
| C8 | C13 | C12 | H7 | 145.1° | 149.3° |
| C8 | C13 | C12 | C11 | 22.5° | 21.4° |
| C8 | C13 | C12 | H8 | 143.2° | 141.7° |
| C8 | C13 | C12 | H9 | 98.1° | 98.7° |
| C13 | C8 | C9 | H12 | 124.5° | 141.9° |
| C13 | C8 | C9 | H13 | 117.7° | 98.6° |
| C7 | C13 | C12 | H7 | 144.8° | 141.9° |
| C7 | C13 | C12 | C11 | 92.6° | 90.2° |
| C7 | C13 | C12 | H8 | 146.7° | 149.6° |
| C7 | C13 | C12 | H9 | 28.0° | 29.9° |
| C10 | C11 | C12 | C13 | 54.0° | 54.5° |
| C10 | C11 | C12 | H10 | 120.3° | 119.8° |
| C10 | C11 | C12 | H11 | 120.3° | 119.7° |
| C11 | C10 | H5 | H6 | 119.0° | 120.3° |
| C10 | C11 | C12 | H8 | 174.6° | 174.7° |
| C10 | C11 | C12 | H9 | 66.7° | 65.7° |
| C10 | C11 | H10 | H11 | 119.2° | 120.5° |
| C11 | C10 | C9 | H12 | 155.2° | 175.1° |
| C11 | C10 | C9 | H13 | 87.0° | 65.4° |
| C13 | C12 | C11 | H8 | 120.6° | 120.2° |
| C13 | C12 | C11 | H9 | 120.7° | 120.1° |
| C12 | C13 | C7 | H3 | 1.3° | 4.2° |
| C12 | C13 | C8 | H4 | 144.9° | 149.2° |
| C13 | C12 | H8 | H9 | 118.0° | 119.6° |
| C13 | C12 | C11 | H10 | 174.2° | 174.2° |
| C13 | C12 | C11 | H11 | 66.3° | 65.3° |
| C12 | C11 | C10 | H5 | 60.9° | 165.8° |
| C12 | C11 | C10 | H6 | 179.8° | 45.5° |
| C11 | C12 | C13 | H7 | 122.6° | 127.9° |
| C11 | C12 | H8 | H9 | 118.0° | 119.6° |
| C12 | C11 | H10 | H11 | 119.1° | 120.4° |
| H3 | C7 | C8 | H4 | 146.1° | 146.1° |
| H3 | C7 | C13 | H7 | 146.0° | 145.3° |
| H4 | C8 | C13 | H7 | 0.1° | 0.6° |
| H4 | C8 | C9 | H12 | 87.9° | 73.5° |
| H4 | C8 | C9 | H13 | 30.0° | 46.0° |
| H5 | C10 | C11 | H10 | 59.4° | 46.1° |
| H5 | C10 | C11 | H11 | 178.9° | 74.5° |
| H5 | C10 | C9 | H12 | 34.8° | 65.1° |
| H5 | C10 | C9 | H13 | 152.6° | 54.3° |
| H6 | C10 | C11 | H10 | 59.9° | 74.3° |
| H6 | C10 | C11 | H11 | 59.6° | 165.2° |
| H6 | C10 | C9 | H12 | 84.4° | 55.4° |
| H6 | C10 | C9 | H13 | 33.4° | 174.8° |
| H7 | C13 | C12 | H8 | 1.9° | 7.6° |
| H7 | C13 | C12 | H9 | 116.8° | 112.0° |
| H8 | C12 | C11 | H10 | 65.1° | 65.5° |
| H8 | C12 | C11 | H11 | 54.3° | 55.0° |
| H9 | C12 | C11 | H10 | 53.6° | 54.1° |
| H9 | C12 | C11 | H11 | 173.0° | 174.6° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H17 | C3 | C2 | H18 | 1.6° | 0.5° |
