89G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | O22 | sing | 1.36Å | 1.39Å | |
| C9 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O22 | C12 | sing | 1.36Å | 1.39Å | |
| C12 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | O23 | sing | 1.43Å | 1.43Å | |
| O23 | C15 | sing | 1.35Å | 1.39Å | |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.48Å | |
| C15 | C14 | sing | 1.46Å | 1.47Å | |
| C15 | C13 | doub | 1.37Å | 1.35Å | |
| C14 | N19 | doub | 1.31Å | 1.29Å | |
| C13 | C16 | sing | 1.40Å | 1.49Å | |
| N19 | N20 | sing | 1.40Å | 1.36Å | |
| C16 | N20 | sing | 1.35Å | 1.37Å | |
| C16 | O21 | doub | 1.22Å | 1.23Å | |
| N20 | C17 | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 120.6° | 120.1° |
| C1 | C3 | C7 | 119.5° | 120.1° |
| C3 | C1 | H10 | 119.7° | 119.9° |
| C1 | C3 | H12 | 120.3° | 119.9° |
| C1 | C4 | C8 | 120.1° | 120.1° |
| C1 | C4 | H1 | 119.9° | 119.9° |
| C4 | C1 | H10 | 119.7° | 120.0° |
| C3 | C7 | C11 | 119.8° | 119.9° |
| C3 | C7 | H4 | 120.1° | 120.1° |
| C7 | C3 | H12 | 120.3° | 120.0° |
| C4 | C8 | C11 | 119.1° | 119.9° |
| C8 | C4 | H1 | 120.0° | 120.0° |
| C4 | C8 | H5 | 120.4° | 120.0° |
| C7 | C11 | C8 | 120.9° | 119.9° |
| C7 | C11 | O22 | 116.0° | 120.1° |
| C11 | C7 | H4 | 120.1° | 120.0° |
| C8 | C11 | O22 | 123.0° | 120.0° |
| C11 | C8 | H5 | 120.5° | 120.1° |
| C11 | O22 | C12 | 121.8° | 118.0° |
| C12 | C9 | C5 | 118.4° | 120.1° |
| C9 | C12 | O22 | 122.5° | 120.1° |
| C9 | C12 | C10 | 120.3° | 119.8° |
| C12 | C9 | H13 | 120.8° | 120.0° |
| C9 | C5 | C2 | 121.2° | 120.3° |
| C9 | C5 | H2 | 119.4° | 119.8° |
| C5 | C9 | H13 | 120.8° | 120.0° |
| O22 | C12 | C10 | 117.2° | 120.1° |
| C12 | C10 | C6 | 121.3° | 119.7° |
| C12 | C10 | C14 | 120.1° | 120.2° |
| C5 | C2 | C6 | 120.4° | 120.2° |
| C2 | C5 | H2 | 119.4° | 119.8° |
| C5 | C2 | H11 | 119.8° | 119.9° |
| C18 | O23 | C15 | 109.5° | 117.0° |
| O23 | C18 | H14 | 109.5° | 109.5° |
| O23 | C18 | H15 | 109.5° | 109.5° |
| O23 | C18 | H16 | 109.5° | 109.5° |
| O23 | C15 | C14 | 116.6° | 120.5° |
| O23 | C15 | C13 | 126.4° | 120.5° |
| C2 | C6 | C10 | 118.4° | 119.9° |
| C2 | C6 | H3 | 120.8° | 120.0° |
| C6 | C2 | H11 | 119.8° | 119.9° |
| C6 | C10 | C14 | 118.6° | 120.2° |
| C10 | C6 | H3 | 120.8° | 120.1° |
| C10 | C14 | C15 | 116.5° | 120.2° |
| C10 | C14 | N19 | 118.5° | 120.2° |
| C14 | C15 | C13 | 116.9° | 119.0° |
| C15 | C14 | N19 | 125.0° | 119.7° |
| C15 | C13 | C16 | 119.0° | 119.3° |
| C15 | C13 | H6 | 120.5° | 120.3° |
| C14 | N19 | N20 | 117.2° | 120.7° |
| C13 | C16 | N20 | 116.2° | 120.4° |
| C13 | C16 | O21 | 120.2° | 119.9° |
| C16 | C13 | H6 | 120.5° | 120.4° |
| N19 | N20 | C16 | 125.5° | 121.1° |
| N19 | N20 | C17 | 115.5° | 119.5° |
| N20 | C16 | O21 | 123.6° | 119.8° |
| C16 | N20 | C17 | 118.9° | 119.5° |
| N20 | C17 | H7 | 109.5° | 109.5° |
| N20 | C17 | H8 | 109.5° | 109.5° |
| N20 | C17 | H9 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | H10 | 180.0° | 180.0° |
| C1 | C3 | C7 | H12 | 180.0° | 180.0° |
| C3 | C1 | C4 | C8 | 0.2° | 0.0° |
| C1 | C3 | C7 | C11 | 1.0° | 0.3° |
| C3 | C1 | C4 | H1 | 179.8° | 179.7° |
| C1 | C3 | C7 | H4 | 179.0° | 179.7° |
| C4 | C1 | C3 | C7 | 1.2° | 0.0° |
| C1 | C4 | C8 | H1 | 180.0° | 179.8° |
| C1 | C4 | C8 | C11 | 1.8° | 0.2° |
| C1 | C4 | C8 | H5 | 178.2° | 179.7° |
| C4 | C1 | C3 | H12 | 178.8° | 180.0° |
| C3 | C7 | C11 | H4 | 180.0° | 179.4° |
| C3 | C7 | C11 | C8 | 0.6° | 0.5° |
| C3 | C7 | C11 | O22 | 177.4° | 180.0° |
| C7 | C3 | C1 | H10 | 178.8° | 180.0° |
| C4 | C8 | C11 | C7 | 2.0° | 0.5° |
| C4 | C8 | C11 | H5 | 180.0° | 179.9° |
| C4 | C8 | C11 | O22 | 178.6° | 180.0° |
| C8 | C4 | C1 | H10 | 179.8° | 180.0° |
| C7 | C11 | C8 | O22 | 176.6° | 179.5° |
| C7 | C11 | O22 | C12 | 137.9° | 75.7° |
| C7 | C11 | C8 | H5 | 178.0° | 179.4° |
| C11 | C7 | C3 | H12 | 179.0° | 179.7° |
| C8 | C11 | O22 | C12 | 45.3° | 104.8° |
| C11 | C8 | C4 | H1 | 178.2° | 180.0° |
| C8 | C11 | C7 | H4 | 179.4° | 179.9° |
| C11 | O22 | C12 | C9 | 38.6° | 5.7° |
| C11 | O22 | C12 | C10 | 143.3° | 174.4° |
| O22 | C11 | C7 | H4 | 2.6° | 0.6° |
| O22 | C11 | C8 | H5 | 1.4° | 0.1° |
| C12 | C9 | C5 | H13 | 180.0° | 180.0° |
| C9 | C12 | O22 | C10 | 178.1° | 180.0° |
| C12 | C9 | C5 | C2 | 0.8° | 0.0° |
| C9 | C12 | C10 | C6 | 0.4° | 0.2° |
| C9 | C12 | C10 | C14 | 178.0° | 179.8° |
| C12 | C9 | C5 | H2 | 179.2° | 179.7° |
| C5 | C9 | C12 | O22 | 179.3° | 180.0° |
| C5 | C9 | C12 | C10 | 1.3° | 0.0° |
| C9 | C5 | C2 | H2 | 180.0° | 179.7° |
| C9 | C5 | C2 | C6 | 0.6° | 0.3° |
| C9 | C5 | C2 | H11 | 179.4° | 179.8° |
| O22 | C12 | C10 | C6 | 178.5° | 179.8° |
| O22 | C12 | C10 | C14 | 0.1° | 0.2° |
| O22 | C12 | C9 | H13 | 0.7° | 0.0° |
| C12 | C10 | C6 | C2 | 1.0° | 0.5° |
| C12 | C10 | C6 | C14 | 178.4° | 180.0° |
| C12 | C10 | C14 | C15 | 82.7° | 65.5° |
| C12 | C10 | C14 | N19 | 97.6° | 114.5° |
| C12 | C10 | C6 | H3 | 179.0° | 180.0° |
| C10 | C12 | C9 | H13 | 178.7° | 179.9° |
| C5 | C2 | C6 | H11 | 180.0° | 180.0° |
| C5 | C2 | C6 | C10 | 1.5° | 0.5° |
| C5 | C2 | C6 | H3 | 178.5° | 180.0° |
| C2 | C5 | C9 | H13 | 179.2° | 179.9° |
| C18 | O23 | C15 | C14 | 167.6° | 180.0° |
| C18 | O23 | C15 | C13 | 15.2° | 0.1° |
| O23 | C18 | H14 | H15 | 120.0° | 120.1° |
| O23 | C18 | H14 | H16 | 120.0° | 120.0° |
| O23 | C18 | H15 | H16 | 120.0° | 120.0° |
| O23 | C15 | C14 | C10 | 1.6° | 0.1° |
| O23 | C15 | C14 | C13 | 177.5° | 179.9° |
| O23 | C15 | C14 | N19 | 178.7° | 180.0° |
| O23 | C15 | C13 | C16 | 179.5° | 179.9° |
| O23 | C15 | C13 | H6 | 0.5° | 0.3° |
| C15 | O23 | C18 | H14 | 180.0° | 59.9° |
| C15 | O23 | C18 | H15 | 60.0° | 180.0° |
| C15 | O23 | C18 | H16 | 60.0° | 60.0° |
| C2 | C6 | C10 | H3 | 180.0° | 179.5° |
| C2 | C6 | C10 | C14 | 179.5° | 179.5° |
| C6 | C2 | C5 | H2 | 179.4° | 180.0° |
| C6 | C10 | C14 | C15 | 98.9° | 114.5° |
| C6 | C10 | C14 | N19 | 80.8° | 65.5° |
| C10 | C6 | C2 | H11 | 178.5° | 179.5° |
| C10 | C14 | C15 | N19 | 179.7° | 180.0° |
| C10 | C14 | C15 | C13 | 175.9° | 180.0° |
| C10 | C14 | N19 | N20 | 179.7° | 179.7° |
| C14 | C10 | C6 | H3 | 0.6° | 0.0° |
| C14 | C15 | C13 | C16 | 3.3° | 0.0° |
| C15 | C14 | N19 | N20 | 0.0° | 0.3° |
| C14 | C15 | C13 | H6 | 176.7° | 179.8° |
| C13 | C15 | C14 | N19 | 3.7° | 0.1° |
| C15 | C13 | C16 | H6 | 180.0° | 179.8° |
| C15 | C13 | C16 | N20 | 0.4° | 0.2° |
| C15 | C13 | C16 | O21 | 179.2° | 179.7° |
| C14 | N19 | N20 | C16 | 4.4° | 0.6° |
| C14 | N19 | N20 | C17 | 178.9° | 180.0° |
| C13 | C16 | N20 | N19 | 4.6° | 0.5° |
| C13 | C16 | N20 | O21 | 178.7° | 180.0° |
| C13 | C16 | N20 | C17 | 178.8° | 179.9° |
| N19 | N20 | C16 | C17 | 176.6° | 179.4° |
| N19 | N20 | C16 | O21 | 176.7° | 179.4° |
| N19 | N20 | C17 | H7 | 0.0° | 90.6° |
| N19 | N20 | C17 | H8 | 120.0° | 29.4° |
| N19 | N20 | C17 | H9 | 120.0° | 149.5° |
| N20 | C16 | C13 | H6 | 179.6° | 180.0° |
| C16 | N20 | C17 | H7 | 177.0° | 90.0° |
| C16 | N20 | C17 | H8 | 56.9° | 150.0° |
| C16 | N20 | C17 | H9 | 63.1° | 30.0° |
| O21 | C16 | N20 | C17 | 0.1° | 0.0° |
| O21 | C16 | C13 | H6 | 0.8° | 0.0° |
| N20 | C17 | H7 | H8 | 120.0° | 120.0° |
| N20 | C17 | H7 | H9 | 120.0° | 120.0° |
| N20 | C17 | H8 | H9 | 120.0° | 120.0° |
| H1 | C4 | C8 | H5 | 1.8° | 0.1° |
| H1 | C4 | C1 | H10 | 0.2° | 0.3° |
| H2 | C5 | C2 | H11 | 0.6° | 0.1° |
| H2 | C5 | C9 | H13 | 0.8° | 0.2° |
| H3 | C6 | C2 | H11 | 1.5° | 0.0° |
| H4 | C7 | C3 | H12 | 1.0° | 0.3° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | C3 | H12 | 1.2° | 0.0° |
| H14 | C18 | H15 | H16 | 120.0° | 119.9° |
