LOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | S23 | sing | 1.76Å | 1.70Å | Aromatic |
| C8 | N16 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | N21 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | S24 | sing | 1.76Å | 1.79Å | |
| C13 | N17 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | N20 | sing | 1.39Å | 1.38Å | |
| C13 | S23 | sing | 1.71Å | 1.70Å | Aromatic |
| C15 | C12 | sing | 1.47Å | 1.49Å | |
| C15 | N20 | sing | 1.35Å | 1.35Å | |
| C15 | O22 | doub | 1.22Å | 1.21Å | |
| C1 | C9 | sing | 1.51Å | 1.47Å | |
| C2 | N19 | sing | 1.46Å | 1.46Å | |
| C3 | N21 | sing | 1.47Å | 1.45Å | |
| C9 | N17 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.36Å | Aromatic |
| C11 | N19 | sing | 1.39Å | 1.40Å | |
| C14 | N18 | doub | 1.31Å | 1.30Å | Aromatic |
| C14 | N21 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | S24 | sing | 1.76Å | 1.73Å | |
| N16 | N18 | sing | 1.29Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C10 | 119.4° | 120.4° |
| C4 | C5 | C11 | 123.0° | 120.2° |
| C5 | C4 | H4 | 120.3° | 119.8° |
| C4 | C5 | H5 | 118.6° | 119.9° |
| C4 | C10 | C6 | 117.3° | 120.2° |
| C4 | C10 | S24 | 123.9° | 119.9° |
| C10 | C4 | H4 | 120.3° | 119.8° |
| C5 | C11 | C12 | 118.0° | 119.8° |
| C5 | C11 | N19 | 122.7° | 120.1° |
| C11 | C5 | H5 | 118.5° | 119.9° |
| C10 | C6 | C12 | 123.1° | 119.9° |
| C6 | C10 | S24 | 118.8° | 119.9° |
| C10 | C6 | H6 | 118.5° | 120.1° |
| C6 | C12 | C15 | 120.7° | 120.2° |
| C6 | C12 | C11 | 119.2° | 119.6° |
| C12 | C6 | H6 | 118.5° | 120.0° |
| C9 | C7 | S23 | 110.8° | 108.1° |
| C7 | C9 | C1 | 125.7° | 122.7° |
| C7 | C9 | N17 | 113.9° | 114.6° |
| C9 | C7 | H7 | 124.6° | 126.0° |
| C7 | S23 | C13 | 89.1° | 90.3° |
| S23 | C7 | H7 | 124.6° | 126.0° |
| N16 | C8 | N21 | 106.7° | 107.3° |
| C8 | N16 | N18 | 110.2° | 110.0° |
| N16 | C8 | H8 | 126.7° | 126.3° |
| C8 | N21 | C3 | 128.2° | 127.1° |
| C8 | N21 | C14 | 107.4° | 105.8° |
| N21 | C8 | H8 | 126.6° | 126.4° |
| C10 | S24 | C14 | 103.6° | 100.0° |
| N17 | C13 | N20 | 124.0° | 124.9° |
| N17 | C13 | S23 | 115.4° | 110.1° |
| C13 | N17 | C9 | 110.8° | 116.9° |
| N20 | C13 | S23 | 120.5° | 124.9° |
| C13 | N20 | C15 | 126.8° | 120.0° |
| C13 | N20 | HN20 | 116.6° | 120.0° |
| C12 | C15 | N20 | 115.9° | 120.0° |
| C12 | C15 | O22 | 120.4° | 120.0° |
| C15 | C12 | C11 | 120.0° | 120.2° |
| N20 | C15 | O22 | 123.7° | 120.0° |
| C15 | N20 | HN20 | 116.6° | 120.0° |
| C1 | C9 | N17 | 120.5° | 122.7° |
| C9 | C1 | H1 | 109.5° | 109.5° |
| C9 | C1 | H1A | 109.5° | 109.4° |
| C9 | C1 | H1B | 109.4° | 109.5° |
| C2 | N19 | C11 | 110.5° | 120.0° |
| N19 | C2 | H2 | 109.5° | 109.4° |
| N19 | C2 | H2A | 109.5° | 109.4° |
| N19 | C2 | H2B | 109.5° | 109.5° |
| C2 | N19 | HN19 | 109.1° | 120.0° |
| C3 | N21 | C14 | 124.4° | 127.1° |
| N21 | C3 | H3 | 109.5° | 109.5° |
| N21 | C3 | H3A | 109.5° | 109.5° |
| N21 | C3 | H3B | 109.4° | 109.5° |
| C12 | C11 | N19 | 119.3° | 120.1° |
| C11 | N19 | HN19 | 109.1° | 120.0° |
| N18 | C14 | N21 | 110.0° | 107.0° |
| N18 | C14 | S24 | 128.6° | 126.5° |
| C14 | N18 | N16 | 105.7° | 109.9° |
| N21 | C14 | S24 | 121.4° | 126.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C10 | H4 | 180.0° | 179.8° |
| C4 | C5 | C11 | H5 | 180.0° | 180.0° |
| C5 | C4 | C10 | C6 | 2.1° | 0.1° |
| C5 | C4 | C10 | S24 | 177.5° | 180.0° |
| C4 | C5 | C11 | C12 | 2.0° | 0.1° |
| C4 | C5 | C11 | N19 | 178.1° | 180.0° |
| C10 | C4 | C5 | C11 | 0.8° | 0.1° |
| C4 | C10 | C6 | S24 | 179.6° | 179.9° |
| C4 | C10 | C6 | C12 | 0.7° | 0.1° |
| C4 | C10 | S24 | C14 | 3.8° | 85.1° |
| C10 | C4 | C5 | H5 | 179.2° | 179.9° |
| C4 | C10 | C6 | H6 | 179.3° | 179.9° |
| C5 | C11 | C12 | C6 | 3.4° | 0.1° |
| C5 | C11 | C12 | C15 | 179.8° | 180.0° |
| C5 | C11 | N19 | C2 | 11.5° | 6.6° |
| C5 | C11 | C12 | N19 | 179.9° | 179.9° |
| C11 | C5 | C4 | H4 | 179.2° | 179.8° |
| C5 | C11 | N19 | HN19 | 108.5° | 173.5° |
| C10 | C6 | C12 | H6 | 180.0° | 180.0° |
| C10 | C6 | C12 | C15 | 178.9° | 180.0° |
| C10 | C6 | C12 | C11 | 2.2° | 0.1° |
| C6 | C10 | S24 | C14 | 176.6° | 94.9° |
| C6 | C10 | C4 | H4 | 177.9° | 179.7° |
| C12 | C6 | C10 | S24 | 179.0° | 180.0° |
| C6 | C12 | C15 | C11 | 176.7° | 179.9° |
| C6 | C12 | C15 | N20 | 28.0° | 6.2° |
| C6 | C12 | C15 | O22 | 150.9° | 173.9° |
| C6 | C12 | C11 | N19 | 176.7° | 180.0° |
| C9 | C7 | S23 | H7 | 180.0° | 179.7° |
| C7 | C9 | N17 | C13 | 0.3° | 0.1° |
| C9 | C7 | S23 | C13 | 0.0° | 0.0° |
| C7 | C9 | C1 | N17 | 179.6° | 180.0° |
| C7 | C9 | C1 | H1 | 55.6° | 90.0° |
| C7 | C9 | C1 | H1A | 175.6° | 150.0° |
| C7 | C9 | C1 | H1B | 64.4° | 30.0° |
| C7 | S23 | C13 | N17 | 0.2° | 0.0° |
| C7 | S23 | C13 | N20 | 179.8° | 179.9° |
| S23 | C7 | C9 | C1 | 179.8° | 180.0° |
| S23 | C7 | C9 | N17 | 0.2° | 0.0° |
| N16 | C8 | N21 | H8 | 180.0° | 179.7° |
| N16 | C8 | N21 | C3 | 179.6° | 180.0° |
| C8 | N16 | N18 | C14 | 0.2° | 0.1° |
| N16 | C8 | N21 | C14 | 1.9° | 0.0° |
| C8 | N21 | C3 | C14 | 177.3° | 179.9° |
| C8 | N21 | C14 | N18 | 1.8° | 0.1° |
| C8 | N21 | C14 | S24 | 179.7° | 180.0° |
| N21 | C8 | N16 | N18 | 1.3° | 0.0° |
| C8 | N21 | C3 | H3 | 44.1° | 90.0° |
| C8 | N21 | C3 | H3A | 164.1° | 150.1° |
| C8 | N21 | C3 | H3B | 75.9° | 30.0° |
| C10 | S24 | C14 | N18 | 95.8° | 5.1° |
| C10 | S24 | C14 | N21 | 86.1° | 175.0° |
| S24 | C10 | C4 | H4 | 2.5° | 0.2° |
| S24 | C10 | C6 | H6 | 1.0° | 0.0° |
| N17 | C13 | N20 | S23 | 179.6° | 179.9° |
| N17 | C13 | N20 | C15 | 174.9° | 180.0° |
| C13 | N17 | C9 | C1 | 180.0° | 179.9° |
| N17 | C13 | N20 | HN20 | 5.1° | 0.1° |
| C13 | N20 | C15 | C12 | 179.1° | 180.0° |
| C13 | N20 | C15 | HN20 | 180.0° | 179.9° |
| C13 | N20 | C15 | O22 | 0.3° | 0.1° |
| N20 | C13 | N17 | C9 | 179.9° | 180.0° |
| S23 | C13 | N20 | C15 | 5.5° | 0.1° |
| S23 | C13 | N17 | C9 | 0.3° | 0.1° |
| C13 | S23 | C7 | H7 | 180.0° | 179.7° |
| S23 | C13 | N20 | HN20 | 174.5° | 180.0° |
| C12 | C15 | N20 | O22 | 178.8° | 180.0° |
| C15 | C12 | C11 | N19 | 0.1° | 0.1° |
| C15 | C12 | C6 | H6 | 1.1° | 0.0° |
| C12 | C15 | N20 | HN20 | 0.8° | 0.1° |
| N20 | C15 | C12 | C11 | 155.3° | 173.9° |
| O22 | C15 | C12 | C11 | 25.9° | 6.0° |
| O22 | C15 | N20 | HN20 | 179.7° | 180.0° |
| C1 | C9 | C7 | H7 | 0.2° | 0.2° |
| C9 | C1 | H1 | H1A | 120.0° | 120.0° |
| C9 | C1 | H1 | H1B | 120.0° | 120.0° |
| C9 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | N19 | C11 | C12 | 168.4° | 173.5° |
| C2 | N19 | C11 | HN19 | 120.0° | 180.0° |
| N19 | C2 | H2 | H2A | 120.0° | 120.0° |
| N19 | C2 | H2 | H2B | 120.0° | 120.0° |
| N19 | C2 | H2A | H2B | 120.0° | 120.0° |
| C3 | N21 | C14 | N18 | 179.6° | 180.0° |
| C3 | N21 | C14 | S24 | 1.9° | 0.0° |
| C3 | N21 | C8 | H8 | 0.4° | 0.3° |
| N21 | C3 | H3 | H3A | 120.0° | 120.0° |
| N21 | C3 | H3 | H3B | 120.0° | 120.0° |
| N21 | C3 | H3A | H3B | 120.0° | 120.0° |
| N17 | C9 | C7 | H7 | 179.8° | 179.8° |
| N17 | C9 | C1 | H1 | 124.8° | 90.0° |
| N17 | C9 | C1 | H1A | 4.8° | 30.0° |
| N17 | C9 | C1 | H1B | 115.2° | 150.0° |
| C12 | C11 | C5 | H5 | 178.0° | 180.0° |
| C11 | C12 | C6 | H6 | 177.8° | 179.9° |
| C12 | C11 | N19 | HN19 | 71.6° | 6.4° |
| N19 | C11 | C5 | H5 | 1.9° | 0.0° |
| C11 | N19 | C2 | H2 | 43.6° | 180.0° |
| C11 | N19 | C2 | H2A | 163.6° | 60.1° |
| C11 | N19 | C2 | H2B | 76.4° | 60.0° |
| N18 | C14 | N21 | S24 | 178.4° | 179.9° |
| N21 | C14 | N18 | N16 | 1.0° | 0.1° |
| C14 | N21 | C8 | H8 | 178.1° | 179.7° |
| C14 | N21 | C3 | H3 | 133.2° | 90.0° |
| C14 | N21 | C3 | H3A | 13.2° | 30.0° |
| C14 | N21 | C3 | H3B | 106.8° | 150.0° |
| S24 | C14 | N18 | N16 | 179.3° | 180.0° |
| N18 | N16 | C8 | H8 | 178.7° | 179.7° |
| H4 | C4 | C5 | H5 | 0.8° | 0.2° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H2 | C2 | N19 | HN19 | 163.6° | 0.0° |
| H2A | C2 | N19 | HN19 | 76.4° | 120.0° |
| H2B | C2 | N19 | HN19 | 43.7° | 120.0° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
