483
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.46Å | 1.46Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| N2 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C6 | 111.7° | 109.5° |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | H16 | 107.8° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C6 | C1 | C2 | 109.6° | 109.5° |
| C1 | C6 | C5 | 112.2° | 109.5° |
| C1 | C6 | H4 | 108.8° | 109.5° |
| C1 | C6 | H5 | 108.8° | 109.5° |
| C6 | C1 | H16 | 107.9° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C1 | C2 | H14 | 108.8° | 109.4° |
| C1 | C2 | H15 | 108.8° | 109.5° |
| C2 | C1 | H16 | 107.9° | 109.4° |
| C6 | C5 | C4 | 111.0° | 109.5° |
| C6 | C5 | H2 | 109.1° | 109.5° |
| C6 | C5 | H3 | 109.1° | 109.5° |
| C5 | C6 | H4 | 108.8° | 109.4° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C4 | C3 | 110.5° | 109.5° |
| C5 | C4 | N | 110.1° | 109.5° |
| C5 | C4 | H1 | 108.1° | 109.4° |
| C4 | C5 | H2 | 109.1° | 109.4° |
| C4 | C5 | H3 | 109.1° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C2 | C3 | H12 | 109.0° | 109.5° |
| C2 | C3 | H13 | 109.0° | 109.5° |
| C3 | C2 | H14 | 108.8° | 109.5° |
| C3 | C2 | H15 | 108.8° | 109.5° |
| C3 | C4 | N | 111.1° | 109.5° |
| C3 | C4 | H1 | 108.1° | 109.5° |
| C4 | C3 | H12 | 109.0° | 109.5° |
| C4 | C3 | H13 | 109.0° | 109.4° |
| C4 | N | C7 | 123.5° | 120.0° |
| N | C4 | H1 | 108.8° | 109.5° |
| C4 | N | H11 | 118.3° | 120.0° |
| N | C7 | C8 | 115.6° | 120.0° |
| N | C7 | O | 123.3° | 120.0° |
| C7 | N | H11 | 118.3° | 120.0° |
| C8 | C7 | O | 121.0° | 120.0° |
| C7 | C8 | N1 | 112.6° | 109.4° |
| C7 | C8 | H6 | 108.7° | 109.4° |
| C7 | C8 | H7 | 108.7° | 109.4° |
| C8 | N1 | C11 | 127.3° | 126.4° |
| C8 | N1 | C9 | 126.2° | 126.4° |
| N1 | C8 | H6 | 108.7° | 109.5° |
| N1 | C8 | H7 | 108.7° | 109.5° |
| C11 | N1 | C9 | 106.5° | 107.2° |
| N1 | C11 | N2 | 112.2° | 108.7° |
| N1 | C11 | H10 | 123.9° | 125.6° |
| N1 | C9 | C10 | 106.1° | 106.9° |
| N1 | C9 | H8 | 126.9° | 126.6° |
| C11 | N2 | C10 | 104.8° | 109.3° |
| N2 | C11 | H10 | 123.9° | 125.7° |
| C9 | C10 | N2 | 110.4° | 108.0° |
| C10 | C9 | H8 | 126.9° | 126.5° |
| C9 | C10 | H9 | 124.8° | 126.0° |
| N2 | C10 | H9 | 124.8° | 126.0° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.4° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C6 | C2 | 124.4° | 120.0° |
| C | C1 | C6 | H16 | 118.3° | 120.0° |
| C | C1 | C2 | H16 | 118.4° | 120.0° |
| C | C1 | C6 | C5 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 178.9° | NaN° |
| C | C1 | C6 | H4 | 59.3° | 60.0° |
| C | C1 | C6 | H5 | 59.8° | 60.0° |
| C | C1 | C2 | H14 | 60.7° | 60.0° |
| C | C1 | C2 | H15 | 58.4° | 60.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.1° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C6 | C1 | C2 | H16 | 117.2° | 120.0° |
| C1 | C6 | C5 | H4 | 120.4° | 120.0° |
| C1 | C6 | C5 | H5 | 120.4° | 120.0° |
| C1 | C6 | C5 | C4 | 57.0° | 60.0° |
| C6 | C1 | C2 | C3 | 54.5° | 60.0° |
| C1 | C6 | C5 | H2 | 177.2° | 60.0° |
| C1 | C6 | C5 | H3 | 63.3° | 180.0° |
| C1 | C6 | H4 | H5 | 118.8° | 120.0° |
| C6 | C1 | C2 | H14 | 174.9° | 60.0° |
| C6 | C1 | C2 | H15 | 66.0° | 180.0° |
| C6 | C1 | C | H17 | 180.0° | 60.0° |
| C6 | C1 | C | H18 | 60.0° | 180.0° |
| C6 | C1 | C | H19 | 60.0° | 60.0° |
| C2 | C1 | C6 | C5 | 55.3° | 60.0° |
| C1 | C2 | C3 | H14 | 120.4° | 120.0° |
| C1 | C2 | C3 | H15 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 55.5° | 60.0° |
| C2 | C1 | C6 | H4 | 65.1° | 179.9° |
| C2 | C1 | C6 | H5 | 175.7° | 60.0° |
| C1 | C2 | C3 | H12 | 64.8° | 179.9° |
| C1 | C2 | C3 | H13 | 175.8° | 60.0° |
| C1 | C2 | H14 | H15 | 118.7° | 120.0° |
| C2 | C1 | C | H17 | 56.8° | 60.0° |
| C2 | C1 | C | H18 | 176.8° | 60.0° |
| C2 | C1 | C | H19 | 63.2° | 179.9° |
| C6 | C5 | C4 | H2 | 120.2° | 120.0° |
| C6 | C5 | C4 | H3 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 56.0° | 60.0° |
| C6 | C5 | C4 | N | 179.1° | 180.0° |
| C6 | C5 | C4 | H1 | 62.2° | 60.0° |
| C6 | C5 | H2 | H3 | 119.3° | 120.0° |
| C5 | C6 | H4 | H5 | 118.8° | 120.0° |
| C5 | C6 | C1 | H16 | 61.9° | 60.0° |
| C5 | C4 | C3 | C2 | 55.4° | 60.0° |
| C5 | C4 | C3 | N | 122.5° | 120.1° |
| C5 | C4 | C3 | H1 | 118.2° | 120.0° |
| C5 | C4 | N | H1 | 118.3° | 120.0° |
| C5 | C4 | N | C7 | 145.6° | 155.0° |
| C4 | C5 | H2 | H3 | 119.3° | 120.0° |
| C4 | C5 | C6 | H4 | 63.5° | 180.0° |
| C4 | C5 | C6 | H5 | 177.4° | 60.0° |
| C5 | C4 | N | H11 | 34.5° | 25.0° |
| C5 | C4 | C3 | H12 | 65.0° | 180.0° |
| C5 | C4 | C3 | H13 | 175.7° | 60.0° |
| C2 | C3 | C4 | H12 | 120.3° | 120.0° |
| C2 | C3 | C4 | H13 | 120.3° | 120.0° |
| C2 | C3 | C4 | N | 177.8° | 180.0° |
| C2 | C3 | C4 | H1 | 62.8° | 60.0° |
| C2 | C3 | H12 | H13 | 119.1° | 120.0° |
| C3 | C2 | H14 | H15 | 118.7° | 120.0° |
| C3 | C2 | C1 | H16 | 62.7° | 60.0° |
| C3 | C4 | N | H1 | 118.9° | 120.0° |
| C3 | C4 | N | C7 | 91.7° | 85.0° |
| C3 | C4 | C5 | H2 | 176.2° | 60.0° |
| C3 | C4 | C5 | H3 | 64.2° | 180.0° |
| C3 | C4 | N | H11 | 88.3° | 95.1° |
| C4 | C3 | H12 | H13 | 119.1° | 120.0° |
| C4 | C3 | C2 | H14 | 175.9° | 60.0° |
| C4 | C3 | C2 | H15 | 64.9° | 180.0° |
| C4 | N | C7 | H11 | 180.0° | 179.9° |
| C4 | N | C7 | C8 | 169.8° | 180.0° |
| C4 | N | C7 | O | 8.7° | 0.0° |
| N | C4 | C5 | H2 | 60.7° | 60.0° |
| N | C4 | C5 | H3 | 58.8° | 60.0° |
| N | C4 | C3 | H12 | 57.5° | 60.0° |
| N | C4 | C3 | H13 | 61.9° | 60.0° |
| N | C7 | C8 | O | 178.5° | 180.0° |
| N | C7 | C8 | N1 | 155.8° | 180.0° |
| C7 | N | C4 | H1 | 27.2° | 35.0° |
| N | C7 | C8 | H6 | 83.7° | 60.0° |
| N | C7 | C8 | H7 | 35.4° | 60.1° |
| C7 | C8 | N1 | H6 | 120.5° | 119.9° |
| C7 | C8 | N1 | H7 | 120.5° | 120.0° |
| C7 | C8 | N1 | C11 | 82.1° | 90.0° |
| C7 | C8 | N1 | C9 | 100.4° | 89.7° |
| C7 | C8 | H6 | H7 | 118.6° | 120.0° |
| C8 | C7 | N | H11 | 10.3° | 0.1° |
| O | C7 | C8 | N1 | 25.7° | 0.0° |
| O | C7 | C8 | H6 | 94.8° | 120.0° |
| O | C7 | C8 | H7 | 146.2° | 120.0° |
| O | C7 | N | H11 | 171.3° | 180.0° |
| C8 | N1 | C11 | C9 | 177.8° | 179.8° |
| C8 | N1 | C11 | N2 | 177.2° | 179.8° |
| C8 | N1 | C9 | C10 | 177.3° | 179.8° |
| N1 | C8 | H6 | H7 | 118.6° | 120.1° |
| C8 | N1 | C9 | H8 | 2.7° | 0.3° |
| C8 | N1 | C11 | H10 | 2.8° | 0.2° |
| N1 | C11 | N2 | H10 | 180.0° | 180.0° |
| C11 | N1 | C9 | C10 | 0.6° | 0.0° |
| N1 | C11 | N2 | C10 | 0.4° | 0.0° |
| C11 | N1 | C8 | H6 | 157.4° | 150.0° |
| C11 | N1 | C8 | H7 | 38.3° | 29.9° |
| C11 | N1 | C9 | H8 | 179.4° | 180.0° |
| C9 | N1 | C11 | N2 | 0.7° | 0.0° |
| N1 | C9 | C10 | H8 | 180.0° | 180.0° |
| N1 | C9 | C10 | N2 | 0.3° | 0.0° |
| C9 | N1 | C8 | H6 | 20.0° | 30.2° |
| C9 | N1 | C8 | H7 | 139.1° | 150.3° |
| N1 | C9 | C10 | H9 | 179.6° | 180.0° |
| C9 | N1 | C11 | H10 | 179.3° | 180.0° |
| C11 | N2 | C10 | C9 | 0.1° | 0.0° |
| C11 | N2 | C10 | H9 | 180.0° | 180.0° |
| C9 | C10 | N2 | H9 | 180.0° | 179.9° |
| N2 | C10 | C9 | H8 | 179.7° | 179.9° |
| C10 | N2 | C11 | H10 | 179.6° | 179.9° |
| H1 | C4 | C5 | H2 | 58.0° | 180.0° |
| H1 | C4 | C5 | H3 | 177.6° | 60.0° |
| H1 | C4 | N | H11 | 152.8° | 145.0° |
| H1 | C4 | C3 | H12 | 176.9° | 60.0° |
| H1 | C4 | C3 | H13 | 57.5° | 180.0° |
| H2 | C5 | C6 | H4 | 56.7° | 60.0° |
| H2 | C5 | C6 | H5 | 62.4° | 180.0° |
| H3 | C5 | C6 | H4 | 176.3° | 60.0° |
| H3 | C5 | C6 | H5 | 57.1° | 60.0° |
| H4 | C6 | C1 | H16 | 177.7° | 60.0° |
| H5 | C6 | C1 | H16 | 58.5° | 180.0° |
| H8 | C9 | C10 | H9 | 0.4° | 0.0° |
| H12 | C3 | C2 | H14 | 55.6° | 60.0° |
| H12 | C3 | C2 | H15 | 174.8° | 60.0° |
| H13 | C3 | C2 | H14 | 63.8° | 180.0° |
| H13 | C3 | C2 | H15 | 55.4° | 60.0° |
| H14 | C2 | C1 | H16 | 57.7° | 180.0° |
| H15 | C2 | C1 | H16 | 176.9° | 60.0° |
| H16 | C1 | C | H17 | 61.7° | 179.9° |
| H16 | C1 | C | H18 | 58.4° | 60.0° |
| H16 | C1 | C | H19 | 178.4° | 60.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
