89J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N14 | sing | 1.47Å | 1.45Å | |
| O16 | C10 | doub | 1.22Å | 1.23Å | |
| N14 | C10 | sing | 1.34Å | 1.37Å | |
| N14 | N13 | sing | 1.28Å | 1.35Å | |
| C10 | C7 | sing | 1.40Å | 1.48Å | |
| N13 | C8 | doub | 1.31Å | 1.29Å | |
| C7 | C9 | doub | 1.39Å | 1.35Å | |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C8 | C6 | sing | 1.48Å | 1.47Å | |
| C9 | N15 | sing | 1.38Å | 1.38Å | |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| N15 | C12 | sing | 1.47Å | 1.44Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N14 | C10 | 119.2° | 118.6° |
| C11 | N14 | N13 | 115.2° | 118.5° |
| N14 | C11 | H7 | 109.5° | 109.4° |
| N14 | C11 | H8 | 109.5° | 109.5° |
| N14 | C11 | H9 | 109.4° | 109.4° |
| O16 | C10 | N14 | 124.6° | 119.8° |
| O16 | C10 | C7 | 119.2° | 119.9° |
| C10 | N14 | N13 | 125.4° | 122.9° |
| N14 | C10 | C7 | 116.1° | 120.3° |
| N14 | N13 | C8 | 117.5° | 122.4° |
| C10 | C7 | C9 | 119.3° | 117.7° |
| C10 | C7 | H3 | 120.4° | 121.2° |
| N13 | C8 | C9 | 124.0° | 119.3° |
| N13 | C8 | C6 | 115.5° | 120.3° |
| C7 | C9 | C8 | 117.1° | 117.4° |
| C7 | C9 | N15 | 125.2° | 121.3° |
| C9 | C7 | H3 | 120.3° | 121.2° |
| C3 | C5 | C6 | 119.5° | 119.9° |
| C5 | C3 | C1 | 119.4° | 120.1° |
| C3 | C5 | H2 | 120.2° | 120.0° |
| C5 | C3 | H6 | 120.3° | 119.9° |
| C5 | C6 | C8 | 119.1° | 120.1° |
| C5 | C6 | C4 | 121.2° | 119.7° |
| C6 | C5 | H2 | 120.2° | 120.1° |
| C9 | C8 | C6 | 120.3° | 120.4° |
| C8 | C9 | N15 | 117.7° | 121.3° |
| C8 | C6 | C4 | 119.7° | 120.2° |
| C9 | N15 | C12 | 119.6° | 120.0° |
| C9 | N15 | H13 | 106.9° | 120.0° |
| C3 | C1 | C2 | 120.9° | 120.3° |
| C3 | C1 | H4 | 119.5° | 119.8° |
| C1 | C3 | H6 | 120.3° | 120.0° |
| C6 | C4 | C2 | 119.0° | 119.9° |
| C6 | C4 | H1 | 120.5° | 120.0° |
| N15 | C12 | H10 | 109.5° | 109.5° |
| N15 | C12 | H11 | 109.5° | 109.4° |
| N15 | C12 | H12 | 109.5° | 109.5° |
| C12 | N15 | H13 | 106.9° | 120.0° |
| C1 | C2 | C4 | 119.9° | 120.1° |
| C2 | C1 | H4 | 119.6° | 119.9° |
| C1 | C2 | H5 | 120.0° | 120.0° |
| C2 | C4 | H1 | 120.5° | 120.1° |
| C4 | C2 | H5 | 120.0° | 119.9° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H7 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N14 | C10 | O16 | 1.6° | 0.0° |
| C11 | N14 | C10 | N13 | 174.3° | 180.0° |
| C11 | N14 | C10 | C7 | 177.0° | 180.0° |
| C11 | N14 | N13 | C8 | 177.0° | 179.7° |
| N14 | C11 | H7 | H8 | 120.0° | 120.0° |
| N14 | C11 | H7 | H9 | 120.0° | 119.9° |
| N14 | C11 | H8 | H9 | 120.0° | 120.0° |
| O16 | C10 | N14 | C7 | 175.3° | 179.9° |
| O16 | C10 | N14 | N13 | 176.0° | 180.0° |
| O16 | C10 | C7 | C9 | 177.5° | 180.0° |
| O16 | C10 | C7 | H3 | 2.6° | 0.3° |
| C10 | N14 | N13 | C8 | 8.5° | 0.3° |
| N14 | C10 | C7 | C9 | 1.9° | 0.1° |
| N14 | C10 | C7 | H3 | 178.2° | 179.8° |
| C10 | N14 | C11 | H7 | 174.9° | 90.0° |
| C10 | N14 | C11 | H8 | 54.9° | 150.0° |
| C10 | N14 | C11 | H9 | 65.1° | 30.0° |
| N13 | N14 | C10 | C7 | 8.7° | 0.0° |
| N14 | N13 | C8 | C9 | 1.4° | 0.5° |
| N14 | N13 | C8 | C6 | 176.1° | 180.0° |
| N13 | N14 | C11 | H7 | 0.0° | 90.0° |
| N13 | N14 | C11 | H8 | 120.0° | 30.0° |
| N13 | N14 | C11 | H9 | 120.0° | 150.1° |
| C10 | C7 | C9 | H3 | 180.0° | 179.7° |
| C10 | C7 | C9 | C8 | 4.1° | 0.3° |
| C10 | C7 | C9 | N15 | 178.2° | 179.7° |
| N13 | C8 | C9 | C7 | 4.7° | 0.5° |
| N13 | C8 | C6 | C5 | 108.7° | 143.0° |
| N13 | C8 | C9 | C6 | 174.5° | 179.5° |
| N13 | C8 | C9 | N15 | 177.5° | 179.5° |
| N13 | C8 | C6 | C4 | 68.7° | 37.0° |
| C7 | C9 | C8 | N15 | 177.8° | 180.0° |
| C7 | C9 | C8 | C6 | 169.8° | 180.0° |
| C7 | C9 | N15 | C12 | 8.4° | 5.8° |
| C7 | C9 | N15 | H13 | 113.0° | 174.2° |
| C3 | C5 | C6 | H2 | 180.0° | 179.8° |
| C3 | C5 | C6 | C8 | 178.4° | 180.0° |
| C5 | C3 | C1 | H6 | 180.0° | 179.8° |
| C3 | C5 | C6 | C4 | 1.0° | 0.0° |
| C5 | C3 | C1 | C2 | 0.0° | 0.5° |
| C5 | C3 | C1 | H4 | 180.0° | 179.9° |
| C5 | C6 | C8 | C9 | 66.2° | 37.5° |
| C5 | C6 | C8 | C4 | 177.5° | 180.0° |
| C6 | C5 | C3 | C1 | 0.4° | 0.2° |
| C5 | C6 | C4 | C2 | 1.3° | 0.0° |
| C5 | C6 | C4 | H1 | 178.7° | 179.6° |
| C6 | C5 | C3 | H6 | 179.7° | 180.0° |
| C9 | C8 | C6 | C4 | 116.3° | 142.5° |
| C8 | C9 | N15 | C12 | 173.9° | 174.2° |
| C8 | C9 | C7 | H3 | 175.8° | 180.0° |
| C8 | C9 | N15 | H13 | 64.7° | 5.8° |
| C6 | C8 | C9 | N15 | 8.0° | 0.0° |
| C8 | C6 | C4 | C2 | 178.7° | 180.0° |
| C8 | C6 | C4 | H1 | 1.3° | 0.4° |
| C8 | C6 | C5 | H2 | 1.6° | 0.2° |
| C9 | N15 | C12 | H13 | 121.4° | 180.0° |
| N15 | C9 | C7 | H3 | 1.8° | 0.0° |
| C9 | N15 | C12 | H10 | 180.0° | 59.9° |
| C9 | N15 | C12 | H11 | 60.0° | 60.0° |
| C9 | N15 | C12 | H12 | 60.0° | 180.0° |
| C3 | C1 | C2 | H4 | 180.0° | 179.4° |
| C3 | C1 | C2 | C4 | 0.3° | 0.6° |
| C1 | C3 | C5 | H2 | 179.6° | 179.9° |
| C3 | C1 | C2 | H5 | 179.7° | 179.4° |
| C6 | C4 | C2 | C1 | 0.9° | 0.3° |
| C6 | C4 | C2 | H1 | 180.0° | 179.6° |
| C4 | C6 | C5 | H2 | 179.0° | 179.8° |
| C6 | C4 | C2 | H5 | 179.1° | 179.6° |
| N15 | C12 | H10 | H11 | 120.0° | 119.9° |
| N15 | C12 | H10 | H12 | 120.0° | 120.1° |
| N15 | C12 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C4 | H5 | 180.0° | 179.9° |
| C1 | C2 | C4 | H1 | 179.1° | 179.9° |
| C2 | C1 | C3 | H6 | 180.0° | 179.7° |
| C4 | C2 | C1 | H4 | 179.7° | 180.0° |
| H1 | C4 | C2 | H5 | 0.9° | 0.0° |
| H2 | C5 | C3 | H6 | 0.3° | 0.2° |
| H4 | C1 | C2 | H5 | 0.3° | 0.0° |
| H4 | C1 | C3 | H6 | 0.1° | 0.3° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H10 | C12 | H11 | H12 | 120.0° | 120.1° |
| H10 | C12 | N15 | H13 | 58.6° | 120.1° |
| H11 | C12 | N15 | H13 | 178.6° | 120.0° |
| H12 | C12 | N15 | H13 | 61.5° | 0.0° |
