OD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C6 | C3 | sing | 1.47Å | 1.46Å | |
| C6 | C11 | doub | 1.43Å | 1.41Å | Aromatic |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C2 | C5 | doub | 1.37Å | 1.36Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.45Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| S2 | C12 | sing | 1.75Å | 1.75Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | O2 | doub | 1.22Å | 1.23Å | |
| C14 | O3 | sing | 1.35Å | 1.22Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 121.0° | 120.3° |
| C8 | C7 | C6 | 121.9° | 120.4° |
| C8 | C7 | H17 | 119.1° | 119.8° |
| C7 | C8 | H18 | 119.5° | 119.8° |
| C8 | C9 | C10 | 118.4° | 120.7° |
| C9 | C8 | H18 | 119.5° | 119.8° |
| C8 | C9 | H19 | 120.8° | 119.6° |
| C7 | C6 | C3 | 120.6° | 120.0° |
| C7 | C6 | C11 | 118.6° | 120.0° |
| C6 | C7 | H17 | 119.1° | 119.8° |
| C9 | C10 | C11 | 121.2° | 120.0° |
| C9 | C10 | S2 | 126.9° | 130.5° |
| C10 | C9 | H19 | 120.8° | 119.6° |
| C3 | S1 | C2 | 90.7° | 91.2° |
| S1 | C3 | C6 | 122.4° | 125.2° |
| S1 | C3 | C4 | 109.9° | 109.7° |
| S1 | C2 | C1 | 118.0° | 125.2° |
| S1 | C2 | C5 | 111.2° | 109.7° |
| O1 | C1 | C2 | 119.0° | 120.0° |
| O1 | C1 | N1 | 124.6° | 120.0° |
| C3 | C6 | C11 | 120.8° | 120.0° |
| C6 | C3 | C4 | 127.7° | 125.1° |
| C6 | C11 | C10 | 118.9° | 118.5° |
| C6 | C11 | C13 | 130.2° | 128.8° |
| N2 | C17 | C16 | 112.0° | 109.5° |
| N2 | C17 | H14 | 108.8° | 109.5° |
| N2 | C17 | H15 | 108.8° | 109.5° |
| C17 | N2 | H21 | 109.5° | 111.0° |
| C17 | N2 | H22 | 109.5° | 111.1° |
| C11 | C10 | S2 | 111.9° | 109.5° |
| C10 | C11 | C13 | 110.9° | 112.7° |
| C10 | S2 | C12 | 91.1° | 91.6° |
| C3 | C4 | C5 | 112.2° | 114.7° |
| C3 | C4 | H3 | 123.9° | 122.6° |
| C2 | C1 | N1 | 116.4° | 120.0° |
| C1 | C2 | C5 | 130.8° | 125.2° |
| C1 | N1 | C15 | 123.3° | 120.0° |
| C1 | N1 | H16 | 118.4° | 120.0° |
| C2 | C5 | C4 | 111.4° | 114.7° |
| C2 | C5 | H5 | 124.3° | 122.6° |
| C11 | C13 | C12 | 112.4° | 115.6° |
| C11 | C13 | H8 | 123.8° | 122.2° |
| C17 | C16 | C15 | 113.7° | 109.5° |
| C17 | C16 | H12 | 108.4° | 109.4° |
| C17 | C16 | H13 | 108.4° | 109.5° |
| C16 | C17 | H14 | 108.8° | 109.4° |
| C16 | C17 | H15 | 108.8° | 109.5° |
| N1 | C15 | C16 | 112.1° | 109.5° |
| N1 | C15 | H10 | 108.8° | 109.5° |
| N1 | C15 | H11 | 108.8° | 109.5° |
| C15 | N1 | H16 | 118.3° | 120.0° |
| C16 | C15 | H10 | 108.8° | 109.5° |
| C16 | C15 | H11 | 108.8° | 109.4° |
| C15 | C16 | H12 | 108.4° | 109.4° |
| C15 | C16 | H13 | 108.4° | 109.5° |
| S2 | C12 | C13 | 112.1° | 110.6° |
| S2 | C12 | C14 | 120.2° | 124.7° |
| C5 | C4 | H3 | 123.9° | 122.7° |
| C4 | C5 | H5 | 124.3° | 122.6° |
| C13 | C12 | C14 | 127.6° | 124.7° |
| C12 | C13 | H8 | 123.8° | 122.2° |
| C12 | C14 | O2 | 117.9° | 120.0° |
| C12 | C14 | O3 | 117.1° | 120.0° |
| O2 | C14 | O3 | 125.0° | 120.0° |
| C14 | O3 | H20 | 109.5° | 117.0° |
| H10 | C15 | H11 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H21 | N2 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H18 | 180.0° | 180.0° |
| C8 | C7 | C6 | H17 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C7 | C6 | C3 | 179.6° | 180.0° |
| C8 | C7 | C6 | C11 | 0.7° | 0.2° |
| C7 | C8 | C9 | H19 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | C9 | C10 | H19 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C8 | C9 | C10 | S2 | 179.3° | 179.7° |
| C9 | C8 | C7 | H17 | 179.5° | 180.0° |
| C7 | C6 | C3 | S1 | 3.7° | 129.9° |
| C7 | C6 | C3 | C11 | 178.9° | 179.8° |
| C7 | C6 | C11 | C10 | 0.8° | 0.3° |
| C7 | C6 | C3 | C4 | 174.5° | 50.3° |
| C7 | C6 | C11 | C13 | 179.7° | 179.8° |
| C6 | C7 | C8 | H18 | 179.6° | 180.0° |
| C9 | C10 | C11 | C6 | 0.7° | 0.0° |
| C9 | C10 | C11 | S2 | 179.0° | 180.0° |
| C9 | C10 | C11 | C13 | 179.7° | 180.0° |
| C9 | C10 | S2 | C12 | 173.2° | 180.0° |
| C10 | C9 | C8 | H18 | 179.7° | 179.8° |
| S1 | C3 | C6 | C4 | 178.3° | 179.9° |
| S1 | C3 | C6 | C11 | 177.3° | 49.9° |
| C3 | S1 | C2 | C1 | 176.2° | 180.0° |
| C3 | S1 | C2 | C5 | 2.5° | 0.2° |
| S1 | C3 | C4 | C5 | 21.1° | 0.1° |
| S1 | C3 | C4 | H3 | 159.0° | 179.9° |
| S1 | C2 | C1 | O1 | 19.6° | 179.4° |
| C2 | S1 | C3 | C6 | 170.9° | 179.9° |
| C2 | S1 | C3 | C4 | 10.5° | 0.2° |
| S1 | C2 | C1 | C5 | 178.5° | 179.7° |
| S1 | C2 | C1 | N1 | 161.0° | 0.3° |
| S1 | C2 | C5 | C4 | 14.8° | 0.2° |
| S1 | C2 | C5 | H5 | 165.1° | 179.8° |
| O1 | C1 | C2 | N1 | 179.3° | 179.7° |
| O1 | C1 | C2 | C5 | 158.8° | 0.3° |
| O1 | C1 | N1 | C15 | 0.6° | 0.3° |
| O1 | C1 | N1 | H16 | 179.4° | 179.7° |
| C3 | C6 | C11 | C10 | 179.7° | 180.0° |
| C3 | C6 | C11 | C13 | 0.7° | 0.0° |
| C6 | C3 | C4 | C5 | 160.5° | 180.0° |
| C6 | C3 | C4 | H3 | 19.5° | 0.0° |
| C3 | C6 | C7 | H17 | 0.4° | 0.0° |
| C6 | C11 | C10 | C13 | 179.6° | 180.0° |
| C6 | C11 | C10 | S2 | 179.7° | 180.0° |
| C11 | C6 | C3 | C4 | 4.4° | 130.0° |
| C6 | C11 | C13 | C12 | 171.2° | 180.0° |
| C6 | C11 | C13 | H8 | 8.7° | 0.0° |
| C11 | C6 | C7 | H17 | 179.3° | 179.8° |
| N2 | C17 | C16 | H14 | 120.4° | 120.0° |
| N2 | C17 | C16 | H15 | 120.4° | 120.1° |
| N2 | C17 | C16 | C15 | 95.5° | 180.0° |
| N2 | C17 | C16 | H12 | 143.9° | 60.0° |
| N2 | C17 | C16 | H13 | 25.1° | 59.9° |
| N2 | C17 | H14 | H15 | 118.9° | 120.1° |
| C17 | N2 | H21 | H22 | 120.0° | 124.0° |
| C11 | C10 | S2 | C12 | 5.7° | 0.0° |
| C10 | C11 | C13 | C12 | 9.2° | 0.0° |
| C10 | C11 | C13 | H8 | 170.8° | 180.0° |
| C11 | C10 | C9 | H19 | 179.5° | 179.9° |
| S2 | C10 | C11 | C13 | 0.7° | 0.0° |
| C10 | S2 | C12 | C13 | 11.2° | 0.0° |
| C10 | S2 | C12 | C14 | 170.3° | 180.0° |
| S2 | C10 | C9 | H19 | 0.7° | 0.0° |
| C3 | C4 | C5 | C2 | 23.5° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 156.5° | 180.0° |
| C2 | C1 | N1 | C15 | 179.8° | 180.0° |
| C1 | C2 | C5 | C4 | 163.7° | 180.0° |
| C1 | C2 | C5 | H5 | 16.3° | 0.0° |
| C2 | C1 | N1 | H16 | 0.1° | 0.0° |
| N1 | C1 | C2 | C5 | 20.5° | 180.0° |
| C1 | N1 | C15 | H16 | 180.0° | 180.0° |
| C1 | N1 | C15 | C16 | 143.5° | 180.0° |
| C1 | N1 | C15 | H10 | 96.1° | 60.0° |
| C1 | N1 | C15 | H11 | 23.1° | 60.0° |
| C2 | C5 | C4 | H5 | 180.0° | 180.0° |
| C2 | C5 | C4 | H3 | 156.6° | 179.9° |
| C11 | C13 | C12 | S2 | 13.6° | 0.0° |
| C11 | C13 | C12 | H8 | 180.0° | 180.0° |
| C11 | C13 | C12 | C14 | 168.1° | 180.0° |
| C17 | C16 | C15 | N1 | 153.9° | 180.0° |
| C17 | C16 | C15 | H12 | 120.6° | 119.9° |
| C17 | C16 | C15 | H13 | 120.6° | 120.1° |
| C17 | C16 | C15 | H10 | 85.6° | 59.9° |
| C17 | C16 | C15 | H11 | 33.6° | 60.1° |
| C17 | C16 | H12 | H13 | 118.1° | 120.0° |
| C16 | C17 | H14 | H15 | 118.9° | 119.9° |
| C16 | C17 | N2 | H21 | 180.0° | 56.0° |
| C16 | C17 | N2 | H22 | 60.0° | 179.9° |
| N1 | C15 | C16 | H10 | 120.4° | 120.0° |
| N1 | C15 | C16 | H11 | 120.4° | 119.9° |
| N1 | C15 | H10 | H11 | 118.8° | 120.0° |
| N1 | C15 | C16 | H12 | 85.5° | 60.1° |
| N1 | C15 | C16 | H13 | 33.3° | 59.9° |
| C16 | C15 | H10 | H11 | 118.8° | 120.0° |
| C15 | C16 | H12 | H13 | 118.1° | 120.0° |
| C15 | C16 | C17 | H14 | 24.8° | 60.0° |
| C15 | C16 | C17 | H15 | 144.1° | 59.9° |
| C16 | C15 | N1 | H16 | 36.5° | 0.0° |
| S2 | C12 | C13 | C14 | 178.3° | 180.0° |
| S2 | C12 | C14 | O2 | 8.7° | 179.9° |
| S2 | C12 | C14 | O3 | 171.8° | 0.0° |
| S2 | C12 | C13 | H8 | 166.5° | 180.0° |
| C13 | C12 | C14 | O2 | 169.5° | 0.0° |
| C13 | C12 | C14 | O3 | 10.0° | 180.0° |
| C12 | C14 | O2 | O3 | 179.5° | 180.0° |
| C14 | C12 | C13 | H8 | 11.9° | 0.0° |
| C12 | C14 | O3 | H20 | 179.5° | 180.0° |
| O2 | C14 | O3 | H20 | 0.0° | 0.0° |
| H3 | C4 | C5 | H5 | 23.5° | 0.1° |
| H10 | C15 | C16 | H12 | 35.0° | 60.0° |
| H10 | C15 | C16 | H13 | 153.7° | 180.0° |
| H10 | C15 | N1 | H16 | 83.9° | 120.0° |
| H11 | C15 | C16 | H12 | 154.2° | 180.0° |
| H11 | C15 | C16 | H13 | 87.1° | 60.0° |
| H11 | C15 | N1 | H16 | 156.9° | 119.9° |
| H12 | C16 | C17 | H14 | 95.8° | 179.9° |
| H12 | C16 | C17 | H15 | 23.5° | 60.0° |
| H13 | C16 | C17 | H14 | 145.5° | 60.1° |
| H13 | C16 | C17 | H15 | 95.3° | 180.0° |
| H14 | C17 | N2 | H21 | 59.6° | 64.0° |
| H14 | C17 | N2 | H22 | 60.4° | 60.0° |
| H15 | C17 | N2 | H21 | 59.6° | 176.0° |
| H15 | C17 | N2 | H22 | 179.6° | 60.0° |
| H17 | C7 | C8 | H18 | 0.4° | 0.0° |
| H18 | C8 | C9 | H19 | 0.3° | 0.0° |
