8C2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | N03 | sing | 1.35Å | 1.33Å | Aromatic |
| C02 | C07 | doub | 1.35Å | 1.38Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.36Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| N04 | C05 | doub | 1.31Å | 1.30Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.52Å | |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C15 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| N09 | H15 | sing | 1.01Å | 1.00Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 125.2° | 126.2° |
| C01 | C02 | C07 | 127.4° | 126.1° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| N03 | C02 | C07 | 107.2° | 107.7° |
| C02 | N03 | N04 | 107.5° | 108.0° |
| C02 | N03 | H9 | 126.3° | 126.0° |
| C02 | C07 | C08 | 126.4° | 126.1° |
| C02 | C07 | C05 | 107.1° | 107.9° |
| N03 | N04 | C05 | 110.2° | 108.2° |
| N04 | N03 | H9 | 126.2° | 126.0° |
| C08 | C07 | C05 | 126.4° | 126.0° |
| C07 | C08 | N09 | 112.7° | 109.5° |
| C07 | C08 | H13 | 108.7° | 109.5° |
| C07 | C08 | H14 | 108.7° | 109.5° |
| C07 | C05 | N04 | 107.7° | 108.2° |
| C07 | C05 | C06 | 124.9° | 125.9° |
| C08 | N09 | C10 | 115.6° | 111.0° |
| N09 | C08 | H13 | 108.6° | 109.5° |
| N09 | C08 | H14 | 108.7° | 109.5° |
| C08 | N09 | H15 | 107.9° | 111.0° |
| N04 | C05 | C06 | 127.3° | 125.9° |
| C05 | C06 | H10 | 109.5° | 109.5° |
| C05 | C06 | H11 | 109.5° | 109.5° |
| C05 | C06 | H12 | 109.5° | 109.4° |
| N09 | C10 | C15 | 109.7° | 109.5° |
| N09 | C10 | C11 | 109.5° | 109.5° |
| N09 | C10 | H1 | 108.2° | 109.5° |
| C10 | N09 | H15 | 107.9° | 111.0° |
| C15 | C10 | C11 | 114.6° | 109.4° |
| C10 | C15 | C14 | 116.9° | 109.5° |
| C15 | C10 | H1 | 107.3° | 109.4° |
| C10 | C15 | H4 | 107.6° | 109.5° |
| C10 | C15 | H5 | 107.6° | 109.4° |
| C10 | C11 | C12 | 110.8° | 109.5° |
| C11 | C10 | H1 | 107.3° | 109.5° |
| C10 | C11 | H17 | 109.1° | 109.5° |
| C10 | C11 | H18 | 109.1° | 109.5° |
| C15 | C14 | C13 | 111.6° | 109.4° |
| C14 | C15 | H4 | 107.6° | 109.5° |
| C14 | C15 | H5 | 107.6° | 109.4° |
| C15 | C14 | H21 | 108.9° | 109.5° |
| C15 | C14 | H22 | 108.9° | 109.5° |
| C11 | C12 | C13 | 110.9° | 109.5° |
| C12 | C11 | H17 | 109.1° | 109.5° |
| C12 | C11 | H18 | 109.2° | 109.4° |
| C11 | C12 | H19 | 109.1° | 109.5° |
| C11 | C12 | H20 | 109.1° | 109.4° |
| C14 | C13 | C12 | 114.3° | 109.5° |
| C14 | C13 | H2 | 108.2° | 109.5° |
| C14 | C13 | H3 | 108.2° | 109.5° |
| C13 | C14 | H21 | 108.9° | 109.4° |
| C13 | C14 | H22 | 108.9° | 109.5° |
| C12 | C13 | H2 | 108.2° | 109.5° |
| C12 | C13 | H3 | 108.2° | 109.5° |
| C13 | C12 | H19 | 109.1° | 109.5° |
| C13 | C12 | H20 | 109.1° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.4° | 109.4° |
| H10 | C06 | H12 | 109.4° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.4° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C07 | 175.7° | 179.8° |
| C01 | C02 | N03 | N04 | 178.7° | 180.0° |
| C01 | C02 | C07 | C08 | 4.0° | 0.0° |
| C01 | C02 | C07 | C05 | 180.0° | 179.8° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 119.9° |
| C02 | C01 | H7 | H8 | 120.0° | 119.9° |
| C01 | C02 | N03 | H9 | 1.3° | 0.1° |
| C02 | N03 | N04 | H9 | 180.0° | 179.9° |
| N03 | C02 | C07 | C08 | 179.6° | 179.9° |
| N03 | C02 | C07 | C05 | 4.5° | 0.3° |
| C02 | N03 | N04 | C05 | 4.9° | 0.1° |
| N03 | C02 | C01 | H6 | 92.5° | 89.9° |
| N03 | C02 | C01 | H7 | 147.5° | 150.0° |
| N03 | C02 | C01 | H8 | 27.5° | 30.1° |
| C07 | C02 | N03 | N04 | 5.6° | 0.2° |
| C02 | C07 | C08 | C05 | 175.2° | 179.7° |
| C02 | C07 | C08 | N09 | 76.9° | 89.9° |
| C02 | C07 | C05 | N04 | 1.5° | 0.4° |
| C02 | C07 | C05 | C06 | 178.3° | 179.8° |
| C07 | C02 | C01 | H6 | 92.7° | 90.3° |
| C07 | C02 | C01 | H7 | 27.3° | 29.8° |
| C07 | C02 | C01 | H8 | 147.3° | 149.7° |
| C07 | C02 | N03 | H9 | 174.4° | 179.7° |
| C02 | C07 | C08 | H13 | 162.6° | 150.0° |
| C02 | C07 | C08 | H14 | 43.6° | 30.1° |
| N03 | N04 | C05 | C07 | 2.0° | 0.3° |
| N03 | N04 | C05 | C06 | 178.2° | 180.0° |
| C07 | C08 | N09 | H13 | 120.5° | 120.0° |
| C07 | C08 | N09 | H14 | 120.5° | 120.0° |
| C08 | C07 | C05 | N04 | 177.4° | 179.8° |
| C08 | C07 | C05 | C06 | 2.4° | 0.1° |
| C07 | C08 | N09 | C10 | 40.3° | 180.0° |
| C07 | C08 | H13 | H14 | 118.5° | 119.9° |
| C07 | C08 | N09 | H15 | 161.2° | 56.0° |
| C05 | C07 | C08 | N09 | 98.3° | 89.8° |
| C07 | C05 | N04 | C06 | 179.8° | 179.7° |
| C07 | C05 | C06 | H10 | 179.7° | 89.7° |
| C07 | C05 | C06 | H11 | 60.3° | 30.3° |
| C07 | C05 | C06 | H12 | 59.7° | 150.3° |
| C05 | C07 | C08 | H13 | 22.2° | 30.3° |
| C05 | C07 | C08 | H14 | 141.2° | 150.2° |
| C08 | N09 | C10 | H15 | 120.9° | 124.0° |
| C08 | N09 | C10 | C15 | 141.6° | 155.0° |
| C08 | N09 | C10 | C11 | 91.8° | 85.0° |
| C08 | N09 | C10 | H1 | 24.9° | 35.0° |
| N09 | C08 | H13 | H14 | 118.5° | 120.0° |
| C05 | N04 | N03 | H9 | 175.1° | 180.0° |
| N04 | C05 | C06 | H10 | 0.0° | 90.0° |
| N04 | C05 | C06 | H11 | 120.0° | 150.0° |
| N04 | C05 | C06 | H12 | 120.0° | 30.0° |
| C05 | C06 | H10 | H11 | 120.0° | 120.0° |
| C05 | C06 | H10 | H12 | 120.0° | 120.0° |
| C05 | C06 | H11 | H12 | 120.0° | 120.0° |
| N09 | C10 | C15 | C11 | 123.7° | 120.0° |
| N09 | C10 | C15 | H1 | 117.3° | 120.1° |
| N09 | C10 | C11 | H1 | 117.3° | 120.1° |
| N09 | C10 | C15 | C14 | 165.7° | 180.0° |
| N09 | C10 | C11 | C12 | 173.9° | 180.0° |
| N09 | C10 | C15 | H4 | 44.6° | 60.0° |
| N09 | C10 | C15 | H5 | 73.2° | 60.0° |
| C10 | N09 | C08 | H13 | 80.2° | 60.0° |
| C10 | N09 | C08 | H14 | 160.8° | 60.0° |
| N09 | C10 | C11 | H17 | 65.9° | 60.0° |
| N09 | C10 | C11 | H18 | 53.7° | 60.0° |
| C15 | C10 | C11 | H1 | 119.0° | 119.9° |
| C10 | C15 | C14 | H4 | 121.1° | 120.1° |
| C10 | C15 | C14 | H5 | 121.1° | 119.9° |
| C15 | C10 | C11 | C12 | 50.2° | 60.0° |
| C10 | C15 | C14 | C13 | 38.8° | 60.0° |
| C10 | C15 | H4 | H5 | 116.6° | 120.0° |
| C15 | C10 | N09 | H15 | 97.5° | 81.0° |
| C15 | C10 | C11 | H17 | 170.4° | 180.0° |
| C15 | C10 | C11 | H18 | 70.0° | 60.0° |
| C10 | C15 | C14 | H21 | 159.2° | 59.9° |
| C10 | C15 | C14 | H22 | 81.5° | 180.0° |
| C11 | C10 | C15 | C14 | 42.1° | 60.0° |
| C10 | C11 | C12 | H17 | 120.2° | 120.0° |
| C10 | C11 | C12 | H18 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 57.1° | 60.0° |
| C11 | C10 | C15 | H4 | 79.0° | 60.0° |
| C11 | C10 | C15 | H5 | 163.2° | 179.9° |
| C11 | C10 | N09 | H15 | 29.1° | 39.0° |
| C10 | C11 | H17 | H18 | 119.4° | 120.0° |
| C10 | C11 | C12 | H19 | 63.1° | 180.0° |
| C10 | C11 | C12 | H20 | 177.3° | 60.0° |
| C15 | C14 | C13 | H21 | 120.3° | 120.0° |
| C15 | C14 | C13 | H22 | 120.3° | 120.0° |
| C15 | C14 | C13 | C12 | 46.3° | 60.0° |
| C14 | C15 | C10 | H1 | 77.0° | 59.9° |
| C15 | C14 | C13 | H2 | 74.4° | 180.0° |
| C15 | C14 | C13 | H3 | 167.0° | 60.0° |
| C14 | C15 | H4 | H5 | 116.6° | 120.0° |
| C15 | C14 | H21 | H22 | 119.0° | 120.0° |
| C11 | C12 | C13 | C14 | 56.9° | 60.0° |
| C11 | C12 | C13 | H19 | 120.2° | 120.0° |
| C11 | C12 | C13 | H20 | 120.2° | 120.0° |
| C12 | C11 | C10 | H1 | 68.8° | 60.0° |
| C11 | C12 | C13 | H2 | 63.8° | 180.0° |
| C11 | C12 | C13 | H3 | 177.6° | 60.0° |
| C12 | C11 | H17 | H18 | 119.4° | 120.0° |
| C11 | C12 | H19 | H20 | 119.3° | 120.0° |
| C14 | C13 | C12 | H2 | 120.7° | 120.0° |
| C14 | C13 | C12 | H3 | 120.7° | 120.0° |
| C14 | C13 | H2 | H3 | 117.8° | 120.0° |
| C13 | C14 | C15 | H4 | 82.3° | 60.0° |
| C13 | C14 | C15 | H5 | 159.9° | 180.0° |
| C14 | C13 | C12 | H19 | 63.3° | 180.0° |
| C14 | C13 | C12 | H20 | 177.1° | 60.0° |
| C13 | C14 | H21 | H22 | 119.0° | 120.0° |
| C12 | C13 | H2 | H3 | 117.8° | 120.0° |
| C13 | C12 | C11 | H17 | 177.3° | 180.0° |
| C13 | C12 | C11 | H18 | 63.1° | 60.0° |
| C13 | C12 | H19 | H20 | 119.3° | 120.0° |
| C12 | C13 | C14 | H21 | 166.7° | 60.0° |
| C12 | C13 | C14 | H22 | 74.0° | 180.0° |
| H1 | C10 | C15 | H4 | 161.9° | 180.0° |
| H1 | C10 | C15 | H5 | 44.1° | 60.0° |
| H1 | C10 | N09 | H15 | 145.8° | 159.0° |
| H1 | C10 | C11 | H17 | 51.3° | 60.1° |
| H1 | C10 | C11 | H18 | 170.9° | 179.9° |
| H2 | C13 | C12 | H19 | 176.0° | 60.0° |
| H2 | C13 | C12 | H20 | 56.4° | 60.0° |
| H2 | C13 | C14 | H21 | 46.0° | 60.0° |
| H2 | C13 | C14 | H22 | 165.3° | 60.0° |
| H3 | C13 | C12 | H19 | 57.3° | 60.0° |
| H3 | C13 | C12 | H20 | 62.2° | 180.0° |
| H3 | C13 | C14 | H21 | 72.6° | 180.0° |
| H3 | C13 | C14 | H22 | 46.7° | 60.0° |
| H4 | C15 | C14 | H21 | 38.1° | NaN° |
| H4 | C15 | C14 | H22 | 157.4° | 59.9° |
| H5 | C15 | C14 | H21 | 79.8° | 60.0° |
| H5 | C15 | C14 | H22 | 39.6° | 60.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H10 | C06 | H11 | H12 | 120.0° | 120.0° |
| H13 | C08 | N09 | H15 | 40.7° | 176.1° |
| H14 | C08 | N09 | H15 | 78.3° | 64.0° |
| H17 | C11 | C12 | H19 | 57.1° | 59.9° |
| H17 | C11 | C12 | H20 | 62.5° | 60.0° |
| H18 | C11 | C12 | H19 | 176.7° | 60.0° |
| H18 | C11 | C12 | H20 | 57.1° | 180.0° |
