7R1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C9 | O10 | sing | 1.36Å | 1.38Å | |
| C13 | O14 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N16 | sing | 1.32Å | 1.35Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C17 | N16 | sing | 1.33Å | 1.34Å | |
| C17 | S18 | doub | 1.71Å | 1.65Å | |
| C17 | S4 | sing | 1.77Å | 1.75Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | S4 | sing | 1.83Å | 1.79Å | |
| C11 | O10 | sing | 1.43Å | 1.43Å | |
| C15 | O14 | sing | 1.43Å | 1.40Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.9° | 120.1° |
| C7 | C8 | C9 | 119.2° | 120.0° |
| C8 | C7 | H1 | 119.6° | 119.9° |
| C7 | C8 | H2 | 120.4° | 120.0° |
| C7 | C6 | C13 | 116.8° | 120.1° |
| C7 | C6 | C5 | 126.5° | 120.0° |
| C6 | C7 | H1 | 119.5° | 120.0° |
| C8 | C9 | C12 | 120.8° | 120.0° |
| C8 | C9 | O10 | 124.6° | 120.0° |
| C9 | C8 | H2 | 120.4° | 120.0° |
| C9 | C12 | C13 | 117.8° | 119.9° |
| C12 | C9 | O10 | 114.6° | 120.0° |
| C9 | C12 | H3 | 121.1° | 120.1° |
| C12 | C13 | C6 | 124.5° | 119.9° |
| C12 | C13 | O14 | 120.1° | 120.0° |
| C13 | C12 | H3 | 121.1° | 120.0° |
| C13 | C6 | C5 | 116.7° | 119.9° |
| C6 | C13 | O14 | 115.5° | 120.1° |
| C6 | C5 | C3 | 110.5° | 109.5° |
| C6 | C5 | H11 | 109.2° | 109.5° |
| C6 | C5 | H12 | 109.2° | 109.5° |
| C9 | O10 | C11 | 110.8° | 117.0° |
| C13 | O14 | C15 | 86.3° | 117.0° |
| C3 | C2 | N16 | 117.0° | 113.8° |
| C3 | C2 | O1 | 120.3° | 123.1° |
| C2 | C3 | C5 | 110.3° | 110.7° |
| C2 | C3 | S4 | 104.3° | 103.0° |
| C2 | C3 | H4 | 110.5° | 110.7° |
| N16 | C2 | O1 | 122.7° | 123.1° |
| C2 | N16 | C17 | 112.1° | 121.3° |
| C2 | N16 | H13 | 123.9° | 119.4° |
| N16 | C17 | S18 | 126.1° | 126.1° |
| N16 | C17 | S4 | 114.9° | 107.7° |
| C17 | N16 | H13 | 124.0° | 119.4° |
| S18 | C17 | S4 | 118.8° | 126.2° |
| C17 | S4 | C3 | 91.5° | 94.3° |
| C5 | C3 | S4 | 114.3° | 110.7° |
| C5 | C3 | H4 | 110.2° | 110.7° |
| C3 | C5 | H11 | 109.2° | 109.5° |
| C3 | C5 | H12 | 109.2° | 109.5° |
| S4 | C3 | H4 | 107.1° | 110.8° |
| O10 | C11 | H5 | 109.5° | 109.5° |
| O10 | C11 | H6 | 109.5° | 109.4° |
| O10 | C11 | H7 | 109.5° | 109.5° |
| O14 | C15 | H8 | 109.5° | 109.5° |
| O14 | C15 | H9 | 109.5° | 109.5° |
| O14 | C15 | H10 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H1 | 180.0° | 179.8° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C12 | 0.9° | 0.1° |
| C8 | C7 | C6 | C13 | 1.6° | 0.0° |
| C8 | C7 | C6 | C5 | 179.4° | 180.0° |
| C7 | C8 | C9 | O10 | 179.5° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C6 | C13 | C12 | 1.8° | 0.0° |
| C7 | C6 | C13 | C5 | 178.0° | 180.0° |
| C7 | C6 | C13 | O14 | 179.9° | 180.0° |
| C7 | C6 | C5 | C3 | 90.8° | 95.0° |
| C6 | C7 | C8 | H2 | 179.8° | 180.0° |
| C7 | C6 | C5 | H11 | 149.0° | 25.0° |
| C7 | C6 | C5 | H12 | 29.3° | 145.0° |
| C8 | C9 | C12 | O10 | 179.6° | 179.9° |
| C8 | C9 | C12 | C13 | 0.7° | 0.0° |
| C8 | C9 | O10 | C11 | 9.9° | 0.0° |
| C9 | C8 | C7 | H1 | 179.7° | 179.8° |
| C8 | C9 | C12 | H3 | 179.3° | 179.9° |
| C9 | C12 | C13 | H3 | 180.0° | 179.9° |
| C9 | C12 | C13 | C6 | 0.7° | 0.0° |
| C9 | C12 | C13 | O14 | 178.9° | 180.0° |
| C12 | C9 | O10 | C11 | 169.7° | 180.0° |
| C12 | C9 | C8 | H2 | 179.1° | 180.0° |
| C12 | C13 | C6 | O14 | 178.3° | 180.0° |
| C12 | C13 | C6 | C5 | 179.9° | 180.0° |
| C13 | C12 | C9 | O10 | 179.6° | 180.0° |
| C12 | C13 | O14 | C15 | 101.5° | 0.1° |
| C13 | C6 | C5 | C3 | 87.0° | 85.0° |
| C6 | C13 | O14 | C15 | 76.8° | 179.9° |
| C13 | C6 | C7 | H1 | 178.5° | 179.8° |
| C6 | C13 | C12 | H3 | 179.3° | 179.9° |
| C13 | C6 | C5 | H11 | 33.2° | 155.0° |
| C13 | C6 | C5 | H12 | 152.8° | 35.0° |
| C5 | C6 | C13 | O14 | 1.9° | 0.0° |
| C6 | C5 | C3 | C2 | 168.2° | 175.0° |
| C6 | C5 | C3 | H11 | 120.1° | 120.0° |
| C6 | C5 | C3 | H12 | 120.2° | 120.0° |
| C6 | C5 | C3 | S4 | 51.1° | 71.4° |
| C5 | C6 | C7 | H1 | 0.6° | 0.2° |
| C6 | C5 | C3 | H4 | 69.5° | 51.9° |
| C6 | C5 | H11 | H12 | 119.5° | 120.0° |
| O10 | C9 | C8 | H2 | 0.5° | 0.1° |
| O10 | C9 | C12 | H3 | 0.4° | 0.0° |
| C9 | O10 | C11 | H5 | 180.0° | 60.0° |
| C9 | O10 | C11 | H6 | 60.0° | 60.0° |
| C9 | O10 | C11 | H7 | 60.0° | 180.0° |
| O14 | C13 | C12 | H3 | 1.1° | 0.1° |
| C13 | O14 | C15 | H8 | 180.0° | 60.0° |
| C13 | O14 | C15 | H9 | 60.0° | 60.1° |
| C13 | O14 | C15 | H10 | 60.0° | 180.0° |
| C3 | C2 | N16 | O1 | 179.1° | 179.7° |
| C3 | C2 | N16 | C17 | 0.5° | 0.0° |
| C2 | C3 | S4 | C17 | 3.9° | 0.0° |
| C2 | C3 | C5 | S4 | 117.1° | 113.6° |
| C2 | C3 | C5 | H4 | 122.3° | 123.1° |
| C2 | C3 | S4 | H4 | 117.2° | 118.4° |
| C2 | C3 | C5 | H11 | 48.1° | 65.0° |
| C2 | C3 | C5 | H12 | 71.6° | 55.0° |
| C3 | C2 | N16 | H13 | 179.5° | 180.0° |
| C2 | N16 | C17 | H13 | 180.0° | 180.0° |
| C2 | N16 | C17 | S18 | 178.2° | 180.0° |
| C2 | N16 | C17 | S4 | 2.9° | 0.0° |
| N16 | C2 | C3 | C5 | 119.8° | 118.4° |
| N16 | C2 | C3 | S4 | 3.3° | 0.0° |
| N16 | C2 | C3 | H4 | 118.1° | 118.5° |
| O1 | C2 | N16 | C17 | 178.6° | 179.7° |
| O1 | C2 | C3 | C5 | 61.1° | 61.3° |
| O1 | C2 | C3 | S4 | 175.8° | 179.7° |
| O1 | C2 | C3 | H4 | 61.0° | 61.8° |
| O1 | C2 | N16 | H13 | 1.4° | 0.3° |
| N16 | C17 | S18 | S4 | 175.2° | 179.9° |
| N16 | C17 | S4 | C3 | 4.2° | 0.0° |
| S18 | C17 | S4 | C3 | 179.9° | 180.0° |
| S18 | C17 | N16 | H13 | 1.8° | 0.0° |
| C17 | S4 | C3 | C5 | 116.6° | 118.4° |
| C17 | S4 | C3 | H4 | 121.0° | 118.4° |
| S4 | C17 | N16 | H13 | 177.1° | 180.0° |
| C5 | C3 | S4 | H4 | 122.4° | 123.2° |
| C3 | C5 | H11 | H12 | 119.5° | 120.0° |
| S4 | C3 | C5 | H11 | 69.0° | 48.6° |
| S4 | C3 | C5 | H12 | 171.3° | 168.6° |
| O10 | C11 | H5 | H6 | 120.0° | 120.0° |
| O10 | C11 | H5 | H7 | 120.0° | 120.0° |
| O10 | C11 | H6 | H7 | 120.0° | 120.1° |
| O14 | C15 | H8 | H9 | 120.0° | 120.1° |
| O14 | C15 | H8 | H10 | 120.0° | 120.0° |
| O14 | C15 | H9 | H10 | 120.0° | 120.0° |
| H1 | C7 | C8 | H2 | 0.2° | 0.2° |
| H4 | C3 | C5 | H11 | 170.4° | 171.9° |
| H4 | C3 | C5 | H12 | 50.7° | 68.1° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H8 | C15 | H9 | H10 | 120.0° | 119.9° |
