EHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.53Å | |
| C7 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.45Å | Aromatic |
| N3 | O3 | sing | 1.21Å | 1.36Å | Aromatic |
| O | C | doub | 1.22Å | 1.18Å | |
| C4 | C | sing | 1.47Å | 1.53Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C | N | sing | 1.35Å | 1.46Å | |
| N1 | C2 | sing | 1.32Å | 1.49Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.46Å | Aromatic |
| O3 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.33Å | 1.55Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| N | C1 | sing | 1.39Å | 1.47Å | |
| C1 | S | sing | 1.71Å | 1.78Å | Aromatic |
| O1 | N2 | doub | 1.22Å | 1.18Å | |
| C3 | N2 | sing | 1.48Å | 1.46Å | |
| C3 | S | sing | 1.76Å | 1.79Å | Aromatic |
| N2 | O2 | sing | 1.22Å | 1.18Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.1° | 120.3° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C12 | C11 | H7 | 120.0° | 119.8° |
| C11 | C12 | H8 | 120.1° | 119.9° |
| C11 | C10 | C9 | 120.0° | 120.1° |
| C11 | C10 | H6 | 120.0° | 120.0° |
| C10 | C11 | H7 | 119.9° | 119.9° |
| C12 | C13 | C8 | 120.2° | 119.9° |
| C12 | C13 | H3 | 119.9° | 120.1° |
| C13 | C12 | H8 | 120.1° | 120.0° |
| C10 | C9 | C8 | 119.9° | 119.8° |
| C10 | C9 | H2 | 120.0° | 120.1° |
| C9 | C10 | H6 | 120.0° | 119.9° |
| C13 | C8 | C9 | 120.0° | 119.7° |
| C13 | C8 | C7 | 119.9° | 120.2° |
| C8 | C13 | H3 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.1° | 120.1° |
| C8 | C9 | H2 | 120.0° | 120.1° |
| C8 | C7 | N3 | 125.8° | 127.4° |
| C8 | C7 | C4 | 126.8° | 127.4° |
| N3 | C7 | C4 | 107.4° | 105.1° |
| C7 | N3 | O3 | 106.8° | 112.1° |
| C7 | C4 | C | 126.2° | 128.6° |
| C7 | C4 | C5 | 106.2° | 102.8° |
| N3 | O3 | C5 | 112.4° | 113.4° |
| O | C | C4 | 117.3° | 119.9° |
| O | C | N | 120.5° | 120.1° |
| C | C4 | C5 | 127.6° | 128.6° |
| C4 | C | N | 122.2° | 120.0° |
| C4 | C5 | O3 | 107.2° | 106.5° |
| C4 | C5 | C6 | 126.8° | 126.7° |
| C | N | C1 | 123.7° | 120.0° |
| C | N | H4 | 118.2° | 120.1° |
| C2 | N1 | C1 | 110.3° | 116.9° |
| N1 | C2 | C3 | 108.0° | 114.6° |
| N1 | C2 | H10 | 126.0° | 122.7° |
| N1 | C1 | N | 113.0° | 125.0° |
| N1 | C1 | S | 114.8° | 110.1° |
| O3 | C5 | C6 | 126.0° | 126.7° |
| C2 | C3 | N2 | 119.0° | 126.0° |
| C2 | C3 | S | 109.8° | 108.1° |
| C3 | C2 | H10 | 126.0° | 122.7° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.4° | 109.4° |
| C5 | C6 | H13 | 109.5° | 109.5° |
| N | C1 | S | 113.5° | 124.9° |
| C1 | N | H4 | 118.2° | 120.0° |
| C1 | S | C3 | 89.1° | 90.3° |
| O1 | N2 | C3 | 119.0° | 120.0° |
| O1 | N2 | O2 | 119.8° | 120.0° |
| N2 | C3 | S | 123.4° | 126.0° |
| C3 | N2 | O2 | 121.1° | 120.0° |
| H11 | C6 | H12 | 109.4° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | C13 | C8 | 0.4° | 0.0° |
| C11 | C12 | C13 | H3 | 179.6° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C11 | C10 | C9 | H2 | 179.8° | 179.7° |
| C10 | C11 | C12 | H8 | 179.6° | 180.0° |
| C12 | C13 | C8 | H3 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.1° |
| C12 | C13 | C8 | C7 | 179.7° | 179.8° |
| C13 | C12 | C11 | H7 | 179.6° | 179.9° |
| C10 | C9 | C8 | C13 | 0.2° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 180.0° | 179.8° |
| C9 | C10 | C11 | H7 | 179.9° | 179.9° |
| C13 | C8 | C9 | C7 | 179.8° | 179.8° |
| C13 | C8 | C7 | N3 | 128.2° | 144.8° |
| C13 | C8 | C7 | C4 | 51.8° | 35.5° |
| C13 | C8 | C9 | H2 | 179.8° | 179.8° |
| C8 | C13 | C12 | H8 | 179.6° | 180.0° |
| C9 | C8 | C7 | N3 | 52.0° | 35.1° |
| C9 | C8 | C7 | C4 | 128.0° | 144.6° |
| C9 | C8 | C13 | H3 | 179.9° | 180.0° |
| C8 | C9 | C10 | H6 | 179.8° | 180.0° |
| C8 | C7 | N3 | C4 | 180.0° | 179.7° |
| C8 | C7 | N3 | O3 | 179.9° | 180.0° |
| C8 | C7 | C4 | C | 1.0° | 0.3° |
| C8 | C7 | C4 | C5 | 179.5° | 179.7° |
| C7 | C8 | C9 | H2 | 0.0° | 0.1° |
| C7 | C8 | C13 | H3 | 0.3° | 0.2° |
| N3 | C7 | C4 | C | 178.9° | 180.0° |
| N3 | C7 | C4 | C5 | 0.4° | 0.0° |
| C7 | N3 | O3 | C5 | 0.3° | 0.5° |
| C4 | C7 | N3 | O3 | 0.1° | 0.3° |
| C7 | C4 | C | O | 59.6° | 90.0° |
| C7 | C4 | C | C5 | 178.2° | 180.0° |
| C7 | C4 | C | N | 120.2° | 90.0° |
| C7 | C4 | C5 | O3 | 0.6° | 0.3° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| N3 | O3 | C5 | C4 | 0.6° | 0.5° |
| N3 | O3 | C5 | C6 | 179.9° | 179.8° |
| O | C | C4 | N | 179.8° | 179.9° |
| O | C | C4 | C5 | 118.5° | 90.0° |
| O | C | N | C1 | 0.1° | 0.1° |
| O | C | N | H4 | 179.9° | 180.0° |
| C | C4 | C5 | O3 | 179.1° | 179.7° |
| C | C4 | C5 | C6 | 1.6° | 0.0° |
| C4 | C | N | C1 | 179.8° | 180.0° |
| C4 | C | N | H4 | 0.3° | 0.0° |
| C5 | C4 | C | N | 61.6° | 90.0° |
| C4 | C5 | O3 | C6 | 179.3° | 179.7° |
| C4 | C5 | C6 | H11 | 179.2° | 90.0° |
| C4 | C5 | C6 | H12 | 59.2° | 150.0° |
| C4 | C5 | C6 | H13 | 60.8° | 30.0° |
| C | N | C1 | N1 | 2.0° | 0.5° |
| C | N | C1 | H4 | 180.0° | 180.0° |
| C | N | C1 | S | 134.9° | 180.0° |
| N1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C2 | N1 | C1 | N | 137.9° | 179.9° |
| C2 | N1 | C1 | S | 5.6° | 0.2° |
| N1 | C2 | C3 | N2 | 122.4° | 180.0° |
| N1 | C2 | C3 | S | 27.8° | 0.2° |
| C1 | N1 | C2 | C3 | 13.9° | 0.0° |
| N1 | C1 | N | S | 133.0° | 179.6° |
| N1 | C1 | S | C3 | 19.0° | 0.3° |
| N1 | C1 | N | H4 | 178.0° | 179.6° |
| C1 | N1 | C2 | H10 | 166.1° | 180.0° |
| O3 | C5 | C6 | H11 | 0.0° | 89.7° |
| O3 | C5 | C6 | H12 | 120.0° | 30.3° |
| O3 | C5 | C6 | H13 | 120.0° | 150.3° |
| C2 | C3 | S | C1 | 26.2° | 0.3° |
| C2 | C3 | N2 | O1 | 32.7° | 0.3° |
| C2 | C3 | N2 | S | 145.9° | 179.7° |
| C2 | C3 | N2 | O2 | 144.8° | 179.7° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H13 | 120.0° | 120.0° |
| C5 | C6 | H12 | H13 | 120.0° | 120.0° |
| N | C1 | S | C3 | 151.1° | 179.9° |
| C1 | S | C3 | N2 | 122.4° | 180.0° |
| S | C1 | N | H4 | 45.1° | 0.0° |
| O1 | N2 | C3 | O2 | 177.5° | 180.0° |
| O1 | N2 | C3 | S | 178.6° | 180.0° |
| N2 | C3 | C2 | H10 | 57.6° | 0.0° |
| S | C3 | N2 | O2 | 1.2° | 0.0° |
| S | C3 | C2 | H10 | 152.2° | 179.7° |
| H2 | C9 | C10 | H6 | 0.2° | 0.3° |
| H3 | C13 | C12 | H8 | 0.4° | 0.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.1° |
| H7 | C11 | C12 | H8 | 0.4° | 0.1° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
