8JI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.53Å | |
| O09 | C08 | doub | 1.21Å | 1.26Å | |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C07 | N11 | sing | 1.46Å | 1.47Å | |
| C08 | O10 | sing | 1.34Å | 1.27Å | |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| N11 | C12 | sing | 1.35Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| O10 | H12 | sing | 0.97Å | 0.95Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 120.7° | 120.0° |
| C01 | C06 | C05 | 119.2° | 120.0° |
| C06 | C01 | H3 | 119.6° | 120.0° |
| C01 | C06 | H7 | 120.4° | 120.0° |
| C01 | C02 | C03 | 119.9° | 120.1° |
| C02 | C01 | H3 | 119.6° | 120.1° |
| C01 | C02 | H4 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.1° | 120.0° |
| C06 | C05 | H6 | 120.0° | 120.0° |
| C05 | C06 | H7 | 120.4° | 120.0° |
| C02 | C03 | C04 | 119.5° | 120.0° |
| C03 | C02 | H4 | 120.0° | 120.0° |
| C02 | C03 | H5 | 120.2° | 120.1° |
| C05 | C04 | C03 | 120.5° | 120.0° |
| C05 | C04 | C07 | 120.2° | 120.0° |
| C04 | C05 | H6 | 119.9° | 120.0° |
| C03 | C04 | C07 | 119.2° | 120.0° |
| C04 | C03 | H5 | 120.2° | 120.0° |
| C04 | C07 | C08 | 113.7° | 109.5° |
| C04 | C07 | N11 | 109.8° | 109.5° |
| C04 | C07 | H8 | 104.7° | 109.4° |
| O09 | C08 | C07 | 118.3° | 120.0° |
| O09 | C08 | O10 | 119.5° | 120.0° |
| C08 | C07 | N11 | 117.4° | 109.5° |
| C07 | C08 | O10 | 122.1° | 120.0° |
| C08 | C07 | H8 | 104.6° | 109.5° |
| C07 | N11 | C12 | 128.4° | 120.0° |
| N11 | C07 | H8 | 105.4° | 109.5° |
| C07 | N11 | H11 | 115.8° | 120.0° |
| C08 | O10 | H12 | 109.5° | 117.0° |
| O13 | C12 | N11 | 122.1° | 120.0° |
| O13 | C12 | C14 | 121.1° | 120.0° |
| N11 | C12 | C14 | 116.8° | 120.0° |
| C12 | N11 | H11 | 115.8° | 120.0° |
| C16 | C15 | C14 | 112.9° | 109.5° |
| C15 | C16 | O17 | 119.2° | 120.0° |
| C15 | C16 | O18 | 120.5° | 120.0° |
| C16 | C15 | H1 | 108.6° | 109.4° |
| C16 | C15 | H2 | 108.6° | 109.5° |
| C15 | C14 | C12 | 110.6° | 109.5° |
| C14 | C15 | H1 | 108.6° | 109.5° |
| C14 | C15 | H2 | 108.6° | 109.5° |
| C15 | C14 | H9 | 109.2° | 109.4° |
| C15 | C14 | H10 | 109.2° | 109.5° |
| C12 | C14 | H9 | 109.2° | 109.5° |
| C12 | C14 | H10 | 109.2° | 109.5° |
| O17 | C16 | O18 | 120.3° | 120.0° |
| C16 | O18 | H13 | 109.5° | 117.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H3 | 180.0° | 179.6° |
| C01 | C06 | C05 | H7 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.7° | 0.1° |
| C01 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C01 | C02 | H4 | 179.3° | 180.0° |
| C01 | C06 | C05 | H6 | 179.6° | 179.9° |
| C02 | C01 | C06 | C05 | 0.7° | 0.0° |
| C01 | C02 | C03 | H4 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C01 | C02 | C03 | H5 | 179.7° | 179.9° |
| C02 | C01 | C06 | H7 | 179.3° | 180.0° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 1.4° | 0.0° |
| C06 | C05 | C04 | C07 | 178.8° | 180.0° |
| C05 | C06 | C01 | H3 | 179.3° | 179.7° |
| C02 | C03 | C04 | C05 | 1.4° | 0.0° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 178.8° | 180.0° |
| C03 | C02 | C01 | H3 | 179.2° | 179.7° |
| C05 | C04 | C03 | C07 | 177.4° | 180.0° |
| C05 | C04 | C07 | C08 | 71.4° | 80.0° |
| C05 | C04 | C07 | N11 | 154.8° | 40.0° |
| C05 | C04 | C03 | H5 | 178.7° | 179.9° |
| C04 | C05 | C06 | H7 | 179.7° | 180.0° |
| C05 | C04 | C07 | H8 | 42.1° | 160.0° |
| C03 | C04 | C07 | C08 | 111.1° | 100.0° |
| C03 | C04 | C07 | N11 | 22.6° | 140.0° |
| C04 | C03 | C02 | H4 | 179.7° | 180.0° |
| C03 | C04 | C05 | H6 | 178.6° | 179.9° |
| C03 | C04 | C07 | H8 | 135.3° | 20.0° |
| C04 | C07 | C08 | O09 | 13.5° | 120.0° |
| C04 | C07 | C08 | N11 | 130.0° | 120.0° |
| C04 | C07 | C08 | H8 | 113.6° | 120.0° |
| C04 | C07 | N11 | H8 | 112.3° | 120.0° |
| C04 | C07 | C08 | O10 | 169.5° | 60.0° |
| C04 | C07 | N11 | C12 | 84.3° | 155.0° |
| C07 | C04 | C03 | H5 | 1.2° | 0.0° |
| C07 | C04 | C05 | H6 | 1.2° | 0.0° |
| C04 | C07 | N11 | H11 | 95.7° | 25.0° |
| O09 | C08 | C07 | O10 | 177.0° | 180.0° |
| O09 | C08 | C07 | N11 | 143.5° | 0.0° |
| O09 | C08 | C07 | H8 | 100.2° | 120.0° |
| O09 | C08 | O10 | H12 | 0.0° | 0.0° |
| C08 | C07 | N11 | H8 | 115.9° | 120.0° |
| C08 | C07 | N11 | C12 | 47.5° | 85.0° |
| C08 | C07 | N11 | H11 | 132.5° | 95.0° |
| C07 | C08 | O10 | H12 | 176.9° | 180.0° |
| N11 | C07 | C08 | O10 | 39.5° | 180.0° |
| C07 | N11 | C12 | O13 | 0.3° | 0.0° |
| C07 | N11 | C12 | H11 | 180.0° | 180.0° |
| C07 | N11 | C12 | C14 | 179.9° | 180.0° |
| O10 | C08 | C07 | H8 | 76.8° | 59.9° |
| O13 | C12 | N11 | C14 | 179.9° | 180.0° |
| O13 | C12 | C14 | C15 | 104.4° | 0.0° |
| O13 | C12 | C14 | H9 | 15.7° | 120.0° |
| O13 | C12 | C14 | H10 | 135.4° | 120.0° |
| O13 | C12 | N11 | H11 | 179.7° | 180.0° |
| N11 | C12 | C14 | C15 | 75.7° | 180.0° |
| C12 | N11 | C07 | H8 | 163.4° | 35.0° |
| N11 | C12 | C14 | H9 | 164.1° | 60.0° |
| N11 | C12 | C14 | H10 | 44.5° | 60.0° |
| C16 | C15 | C14 | H1 | 120.5° | 119.9° |
| C16 | C15 | C14 | H2 | 120.5° | 120.0° |
| C16 | C15 | C14 | C12 | 149.9° | 179.9° |
| C15 | C16 | O17 | O18 | 179.7° | 179.9° |
| C16 | C15 | H1 | H2 | 118.5° | 120.0° |
| C16 | C15 | C14 | H9 | 89.9° | 59.9° |
| C16 | C15 | C14 | H10 | 29.7° | 60.0° |
| C15 | C16 | O18 | H13 | 179.6° | 180.0° |
| C15 | C14 | C12 | H9 | 120.2° | 120.0° |
| C15 | C14 | C12 | H10 | 120.2° | 120.0° |
| C14 | C15 | C16 | O17 | 119.8° | 0.0° |
| C14 | C15 | C16 | O18 | 60.6° | 180.0° |
| C14 | C15 | H1 | H2 | 118.4° | 120.0° |
| C15 | C14 | H9 | H10 | 119.5° | 119.9° |
| C12 | C14 | C15 | H1 | 29.4° | 60.0° |
| C12 | C14 | C15 | H2 | 89.6° | 60.0° |
| C12 | C14 | H9 | H10 | 119.5° | 120.1° |
| C14 | C12 | N11 | H11 | 0.1° | 0.0° |
| O17 | C16 | C15 | H1 | 0.7° | 120.0° |
| O17 | C16 | C15 | H2 | 119.7° | 120.0° |
| O17 | C16 | O18 | H13 | 0.0° | 0.0° |
| O18 | C16 | C15 | H1 | 178.9° | 60.0° |
| O18 | C16 | C15 | H2 | 59.9° | 60.0° |
| H1 | C15 | C14 | H9 | 149.5° | 60.0° |
| H1 | C15 | C14 | H10 | 90.8° | 179.9° |
| H2 | C15 | C14 | H9 | 30.6° | 180.0° |
| H2 | C15 | C14 | H10 | 150.3° | 60.0° |
| H3 | C01 | C02 | H4 | 0.7° | 0.4° |
| H3 | C01 | C06 | H7 | 0.7° | 0.4° |
| H4 | C02 | C03 | H5 | 0.3° | 0.0° |
| H6 | C05 | C06 | H7 | 0.4° | 0.0° |
| H8 | C07 | N11 | H11 | 16.6° | 145.0° |
