NJE
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 | 1.38Å | 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 | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.2° | 121.8° |
| N | C3 | C2 | 123.7° | 120.9° |
| N | C3 | H9 | 118.1° | 119.5° |
| N | C4 | C5 | 123.3° | 120.7° |
| N | C4 | H2 | 118.4° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C2 | C3 | H9 | 118.1° | 119.5° |
| C3 | C2 | H10 | 120.2° | 120.4° |
| C4 | C5 | C1 | 119.0° | 119.0° |
| C4 | C5 | N1 | 120.8° | 120.6° |
| C5 | C4 | H2 | 118.4° | 119.6° |
| C2 | C1 | C5 | 117.2° | 118.4° |
| C2 | C1 | C | 120.6° | 120.8° |
| C1 | C2 | H10 | 120.2° | 120.3° |
| C1 | C5 | N1 | 120.2° | 120.5° |
| C5 | C1 | C | 122.1° | 120.8° |
| C5 | N1 | C6 | 124.7° | 120.0° |
| C5 | N1 | H1 | 117.7° | 120.1° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| O | C6 | N1 | 124.2° | 120.0° |
| O | C6 | C7 | 120.9° | 120.0° |
| N1 | C6 | C7 | 114.8° | 120.0° |
| C6 | N1 | H1 | 117.7° | 120.0° |
| C6 | C7 | N2 | 110.6° | 109.5° |
| C6 | C7 | H3 | 109.2° | 109.5° |
| C6 | C7 | H4 | 109.2° | 109.5° |
| C9 | C8 | N2 | 111.1° | 109.5° |
| C8 | C9 | C10 | 111.0° | 109.3° |
| C9 | C8 | H5 | 109.1° | 109.5° |
| C9 | C8 | H6 | 109.0° | 109.5° |
| C8 | C9 | H19 | 109.1° | 109.5° |
| C8 | C9 | H20 | 109.1° | 109.5° |
| C8 | N2 | C7 | 110.3° | 111.0° |
| C8 | N2 | C12 | 109.7° | 111.2° |
| N2 | C8 | H5 | 109.1° | 109.4° |
| N2 | C8 | H6 | 109.1° | 109.5° |
| C9 | C10 | C11 | 110.9° | 109.1° |
| C9 | C10 | H7 | 109.1° | 109.5° |
| C9 | C10 | H8 | 109.1° | 109.5° |
| C10 | C9 | H19 | 109.1° | 109.5° |
| C10 | C9 | H20 | 109.1° | 109.5° |
| C7 | N2 | C12 | 111.4° | 111.0° |
| N2 | C7 | H3 | 109.2° | 109.4° |
| N2 | C7 | H4 | 109.2° | 109.5° |
| N2 | C12 | C11 | 111.5° | 109.5° |
| N2 | C12 | H15 | 109.0° | 109.5° |
| N2 | C12 | H16 | 109.0° | 109.5° |
| C10 | C11 | C12 | 111.2° | 109.3° |
| C11 | C10 | H7 | 109.1° | 109.5° |
| C11 | C10 | H8 | 109.1° | 109.5° |
| C10 | C11 | H17 | 109.0° | 109.5° |
| C10 | C11 | H18 | 109.0° | 109.5° |
| C11 | C12 | H15 | 109.0° | 109.4° |
| C11 | C12 | H16 | 108.9° | 109.4° |
| C12 | C11 | H17 | 109.0° | 109.5° |
| C12 | C11 | H18 | 109.0° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.6° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H9 | 180.0° | 180.0° |
| C3 | N | C4 | C5 | 0.6° | 0.0° |
| N | C3 | C2 | C1 | 0.2° | 0.2° |
| C3 | N | C4 | H2 | 179.4° | 179.7° |
| N | C3 | C2 | H10 | 179.8° | 180.0° |
| C4 | N | C3 | C2 | 0.5° | 0.0° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.1° | 0.3° |
| N | C4 | C5 | N1 | 178.4° | 179.7° |
| C4 | N | C3 | H9 | 179.5° | 179.9° |
| C3 | C2 | C1 | H10 | 180.0° | 179.8° |
| C3 | C2 | C1 | C5 | 0.9° | 0.5° |
| C3 | C2 | C1 | C | 177.4° | 180.0° |
| C4 | C5 | C1 | C2 | 0.8° | 0.5° |
| C4 | C5 | C1 | N1 | 178.3° | 180.0° |
| C4 | C5 | C1 | C | 177.5° | 180.0° |
| C4 | C5 | N1 | C6 | 53.0° | 24.8° |
| C4 | C5 | N1 | H1 | 127.0° | 155.0° |
| C2 | C1 | C5 | C | 178.3° | 179.5° |
| C2 | C1 | C5 | N1 | 179.1° | 179.5° |
| C1 | C2 | C3 | H9 | 179.8° | 179.7° |
| C2 | C1 | C | H11 | 90.8° | 89.5° |
| C2 | C1 | C | H12 | 149.1° | 30.5° |
| C2 | C1 | C | H13 | 29.2° | 150.5° |
| C1 | C5 | N1 | C6 | 125.3° | 155.2° |
| C1 | C5 | N1 | H1 | 54.7° | 25.0° |
| C1 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C1 | C2 | H10 | 179.1° | 179.7° |
| C5 | C1 | C | H11 | 90.9° | 90.0° |
| C5 | C1 | C | H12 | 29.1° | 150.0° |
| C5 | C1 | C | H13 | 149.1° | 30.0° |
| N1 | C5 | C1 | C | 0.9° | 0.0° |
| C5 | N1 | C6 | O | 0.4° | 5.7° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 176.9° | 174.3° |
| N1 | C5 | C4 | H2 | 1.6° | 0.1° |
| C | C1 | C2 | H10 | 2.6° | 0.2° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| O | C6 | N1 | C7 | 176.4° | 180.0° |
| O | C6 | C7 | N2 | 9.1° | 0.0° |
| O | C6 | N1 | H1 | 179.6° | 174.6° |
| O | C6 | C7 | H3 | 111.1° | 120.0° |
| O | C6 | C7 | H4 | 129.3° | 120.0° |
| N1 | C6 | C7 | N2 | 174.3° | 180.0° |
| N1 | C6 | C7 | H3 | 65.5° | 60.0° |
| N1 | C6 | C7 | H4 | 54.1° | 60.0° |
| C6 | C7 | N2 | C8 | 79.5° | 170.0° |
| C6 | C7 | N2 | H3 | 120.2° | 120.0° |
| C6 | C7 | N2 | H4 | 120.2° | 120.0° |
| C6 | C7 | N2 | C12 | 158.5° | 65.8° |
| C7 | C6 | N1 | H1 | 3.1° | 5.4° |
| C6 | C7 | H3 | H4 | 119.5° | 120.0° |
| C9 | C8 | N2 | H5 | 120.3° | 120.0° |
| C9 | C8 | N2 | H6 | 120.2° | 120.0° |
| C8 | C9 | C10 | H19 | 120.2° | 119.9° |
| C8 | C9 | C10 | H20 | 120.2° | 120.0° |
| C9 | C8 | N2 | C7 | 176.3° | 174.2° |
| C9 | C8 | N2 | C12 | 60.7° | 61.7° |
| C8 | C9 | C10 | C11 | 52.2° | 57.7° |
| C9 | C8 | H5 | H6 | 119.2° | 120.0° |
| C8 | C9 | C10 | H7 | 68.0° | 177.6° |
| C8 | C9 | C10 | H8 | 172.4° | 62.2° |
| C8 | C9 | H19 | H20 | 119.3° | 120.1° |
| N2 | C8 | C9 | C10 | 57.2° | 59.2° |
| C8 | N2 | C7 | C12 | 122.0° | 124.2° |
| C8 | N2 | C12 | C11 | 59.8° | 61.7° |
| C8 | N2 | C7 | H3 | 160.4° | 70.0° |
| C8 | N2 | C7 | H4 | 40.7° | 50.0° |
| N2 | C8 | H5 | H6 | 119.2° | 120.0° |
| C8 | N2 | C12 | H15 | 179.9° | 178.3° |
| C8 | N2 | C12 | H16 | 60.5° | 58.2° |
| N2 | C8 | C9 | H19 | 177.5° | 179.1° |
| N2 | C8 | C9 | H20 | 63.0° | 60.8° |
| C9 | C10 | C11 | H7 | 120.2° | 119.9° |
| C9 | C10 | C11 | H8 | 120.2° | 119.9° |
| C9 | C10 | C11 | C12 | 51.3° | 57.7° |
| C10 | C9 | C8 | H5 | 177.5° | 60.8° |
| C10 | C9 | C8 | H6 | 63.0° | 179.2° |
| C9 | C10 | H7 | H8 | 119.3° | 120.2° |
| C9 | C10 | C11 | H17 | 171.6° | 177.6° |
| C9 | C10 | C11 | H18 | 68.9° | 62.3° |
| C10 | C9 | H19 | H20 | 119.3° | 120.1° |
| C7 | N2 | C12 | C11 | 177.8° | 174.1° |
| N2 | C7 | H3 | H4 | 119.5° | 120.0° |
| C7 | N2 | C8 | H5 | 56.0° | 65.8° |
| C7 | N2 | C8 | H6 | 63.4° | 54.1° |
| C7 | N2 | C12 | H15 | 57.5° | 54.2° |
| C7 | N2 | C12 | H16 | 61.9° | 65.9° |
| N2 | C12 | C11 | C10 | 55.7° | 59.2° |
| N2 | C12 | C11 | H15 | 120.3° | 120.0° |
| N2 | C12 | C11 | H16 | 120.3° | 120.0° |
| C12 | N2 | C7 | H3 | 38.4° | 54.2° |
| C12 | N2 | C7 | H4 | 81.3° | 174.2° |
| C12 | N2 | C8 | H5 | 179.0° | 58.3° |
| C12 | N2 | C8 | H6 | 59.6° | 178.2° |
| N2 | C12 | H15 | H16 | 119.1° | 120.0° |
| N2 | C12 | C11 | H17 | 176.0° | 179.1° |
| N2 | C12 | C11 | H18 | 64.6° | 60.8° |
| C10 | C11 | C12 | H17 | 120.3° | 119.9° |
| C10 | C11 | C12 | H18 | 120.3° | 120.0° |
| C11 | C10 | H7 | H8 | 119.3° | 120.2° |
| C10 | C11 | C12 | H15 | 176.0° | 179.2° |
| C10 | C11 | C12 | H16 | 64.6° | 60.8° |
| C10 | C11 | H17 | H18 | 119.2° | 120.1° |
| C11 | C10 | C9 | H19 | 172.4° | 177.6° |
| C11 | C10 | C9 | H20 | 68.0° | 62.3° |
| C12 | C11 | C10 | H7 | 68.9° | 177.5° |
| C12 | C11 | C10 | H8 | 171.5° | 62.2° |
| C11 | C12 | H15 | H16 | 119.1° | 120.0° |
| C12 | C11 | H17 | H18 | 119.2° | 120.1° |
| H5 | C8 | C9 | H19 | 62.3° | 59.1° |
| H5 | C8 | C9 | H20 | 57.3° | 179.3° |
| H6 | C8 | C9 | H19 | 57.2° | 60.9° |
| H6 | C8 | C9 | H20 | 176.8° | 59.3° |
| H7 | C10 | C11 | H17 | 51.4° | 62.5° |
| H7 | C10 | C11 | H18 | 170.9° | 57.6° |
| H7 | C10 | C9 | H19 | 52.2° | 62.6° |
| H7 | C10 | C9 | H20 | 171.8° | 57.6° |
| H8 | C10 | C11 | H17 | 68.2° | 57.8° |
| H8 | C10 | C11 | H18 | 51.3° | 177.8° |
| H8 | C10 | C9 | H19 | 67.4° | 57.7° |
| H8 | C10 | C9 | H20 | 52.2° | 177.8° |
| H9 | C3 | C2 | H10 | 0.2° | 0.1° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
| H15 | C12 | C11 | H17 | 63.7° | 60.9° |
| H15 | C12 | C11 | H18 | 55.7° | 59.2° |
| H16 | C12 | C11 | H17 | 55.6° | 59.1° |
| H16 | C12 | C11 | H18 | 175.1° | 179.2° |
