0WC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | C23 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | trip | 1.17Å | 1.17Å | |
| C23 | N24 | doub | 1.29Å | 1.28Å | Aromatic |
| C23 | S27 | sing | 1.71Å | 1.71Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N24 | C25 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.43Å | 1.42Å | |
| S27 | C26 | sing | 1.76Å | 1.76Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.33Å | Aromatic |
| C6 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C13 | N12 | sing | 1.40Å | 1.42Å | |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| N12 | C15 | sing | 1.39Å | 1.39Å | |
| N16 | C15 | doub | 1.33Å | 1.33Å | Aromatic |
| N16 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| N18 | C17 | sing | 1.38Å | 1.38Å | |
| C17 | N19 | doub | 1.33Å | 1.32Å | Aromatic |
| C21 | CL | sing | 1.74Å | 1.75Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | C1 | 110.0° | 109.5° |
| O3 | C2 | C4 | 111.5° | 109.5° |
| O3 | C2 | C23 | 106.9° | 109.4° |
| C2 | O3 | H10 | 109.5° | 114.0° |
| C1 | C2 | C4 | 105.9° | 109.5° |
| C1 | C2 | C23 | 111.3° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C4 | C2 | C23 | 111.1° | 109.5° |
| C2 | C4 | C5 | 177.0° | 180.0° |
| C2 | C23 | N24 | 124.8° | 124.9° |
| C2 | C23 | S27 | 125.2° | 124.9° |
| C4 | C5 | C6 | 178.7° | 180.0° |
| N24 | C23 | S27 | 109.9° | 110.2° |
| C23 | N24 | C25 | 117.1° | 117.1° |
| C23 | S27 | C26 | 90.6° | 90.3° |
| C8 | C7 | C6 | 118.6° | 119.7° |
| C7 | C8 | C9 | 120.3° | 120.4° |
| C8 | C7 | H1 | 120.7° | 120.1° |
| C7 | C8 | H2 | 119.8° | 119.9° |
| C7 | C6 | C5 | 118.3° | 120.1° |
| C7 | C6 | C14 | 121.4° | 119.9° |
| C6 | C7 | H1 | 120.7° | 120.2° |
| N24 | C25 | C26 | 115.2° | 114.5° |
| N24 | C25 | H16 | 122.4° | 122.8° |
| C5 | C6 | C14 | 120.4° | 120.0° |
| S27 | C26 | C25 | 107.2° | 107.9° |
| S27 | C26 | H6 | 126.4° | 126.0° |
| C8 | C9 | C10 | 129.1° | 130.8° |
| C8 | C9 | C13 | 122.3° | 120.7° |
| C9 | C8 | H2 | 119.9° | 119.8° |
| C25 | C26 | H6 | 126.4° | 126.1° |
| C26 | C25 | H16 | 122.4° | 122.7° |
| C6 | C14 | C13 | 120.0° | 120.1° |
| C6 | C14 | H13 | 120.0° | 120.0° |
| C10 | C9 | C13 | 108.6° | 108.5° |
| C9 | C10 | C11 | 104.0° | 104.6° |
| C9 | C10 | H3 | 110.8° | 110.4° |
| C9 | C10 | H4 | 110.8° | 110.4° |
| C9 | C13 | C14 | 117.4° | 119.2° |
| C9 | C13 | N12 | 111.1° | 111.6° |
| C14 | C13 | N12 | 131.5° | 129.2° |
| C13 | C14 | H13 | 120.0° | 119.9° |
| C10 | C11 | N12 | 106.0° | 105.2° |
| C11 | C10 | H3 | 110.8° | 110.4° |
| C11 | C10 | H4 | 110.8° | 110.4° |
| C10 | C11 | H11 | 110.3° | 110.3° |
| C10 | C11 | H12 | 110.3° | 110.3° |
| C13 | N12 | C11 | 108.5° | 110.1° |
| C13 | N12 | C15 | 127.0° | 125.0° |
| C11 | N12 | C15 | 124.2° | 124.9° |
| N12 | C11 | H11 | 110.3° | 110.3° |
| N12 | C11 | H12 | 110.3° | 110.3° |
| N12 | C15 | N16 | 117.8° | 120.5° |
| N12 | C15 | C21 | 124.0° | 120.5° |
| C15 | N16 | C17 | 121.4° | 120.6° |
| N16 | C15 | C21 | 118.1° | 119.0° |
| N16 | C17 | N18 | 118.5° | 119.2° |
| N16 | C17 | N19 | 122.1° | 121.6° |
| C15 | C21 | CL | 124.3° | 120.8° |
| C15 | C21 | C20 | 118.1° | 118.5° |
| N18 | C17 | N19 | 119.3° | 119.2° |
| C17 | N18 | H14 | 109.5° | 120.0° |
| C17 | N18 | H15 | 109.5° | 120.0° |
| C17 | N19 | C20 | 120.3° | 120.9° |
| CL | C21 | C20 | 117.6° | 120.7° |
| C21 | C20 | N19 | 119.9° | 119.3° |
| C21 | C20 | H5 | 120.1° | 120.4° |
| N19 | C20 | H5 | 120.0° | 120.4° |
| H3 | C10 | H4 | 109.4° | 110.5° |
| H7 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 110.3° |
| H14 | N18 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C1 | C4 | 120.7° | 120.1° |
| O3 | C2 | C1 | C23 | 118.4° | 119.9° |
| O3 | C2 | C4 | C23 | 119.2° | 120.0° |
| O3 | C2 | C4 | C5 | 174.6° | 25.6° |
| O3 | C2 | C23 | N24 | 74.7° | 60.1° |
| O3 | C2 | C23 | S27 | 103.4° | 119.8° |
| O3 | C2 | C1 | H7 | 180.0° | 60.0° |
| O3 | C2 | C1 | H8 | 60.0° | 59.9° |
| O3 | C2 | C1 | H9 | 60.0° | 180.0° |
| C1 | C2 | C4 | C23 | 121.1° | 120.0° |
| C1 | C2 | C4 | C5 | 54.9° | 145.6° |
| C1 | C2 | C23 | N24 | 165.1° | 180.0° |
| C1 | C2 | C23 | S27 | 16.9° | 0.1° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C1 | C2 | O3 | H10 | 180.0° | 180.0° |
| C4 | C2 | C23 | N24 | 47.3° | 60.0° |
| C4 | C2 | C23 | S27 | 134.7° | 120.1° |
| C2 | C4 | C5 | C6 | 174.5° | 117.5° |
| C4 | C2 | C1 | H7 | 59.3° | 60.0° |
| C4 | C2 | C1 | H8 | 60.7° | 180.0° |
| C4 | C2 | C1 | H9 | 179.3° | 60.0° |
| C4 | C2 | O3 | H10 | 62.8° | 60.0° |
| C23 | C2 | C4 | C5 | 66.2° | 94.4° |
| C2 | C23 | N24 | S27 | 178.3° | 179.9° |
| C2 | C23 | N24 | C25 | 179.7° | 180.0° |
| C2 | C23 | S27 | C26 | 179.5° | 179.9° |
| C23 | C2 | C1 | H7 | 61.7° | 180.0° |
| C23 | C2 | C1 | H8 | 178.4° | 60.0° |
| C23 | C2 | C1 | H9 | 58.4° | 60.0° |
| C23 | C2 | O3 | H10 | 58.9° | 60.1° |
| C4 | C5 | C6 | C7 | 21.9° | 23.3° |
| C4 | C5 | C6 | C14 | 158.5° | 157.0° |
| N24 | C23 | S27 | C26 | 1.2° | 0.2° |
| C23 | N24 | C25 | C26 | 0.9° | 0.1° |
| C23 | N24 | C25 | H16 | 179.0° | 179.9° |
| S27 | C23 | N24 | C25 | 1.5° | 0.1° |
| C23 | S27 | C26 | C25 | 0.7° | 0.3° |
| C23 | S27 | C26 | H6 | 179.3° | 180.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.8° | 180.0° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C14 | 0.6° | 0.2° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C9 | C13 | 0.1° | 0.1° |
| C7 | C6 | C5 | C14 | 179.6° | 179.8° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C6 | C14 | C13 | 0.6° | 0.5° |
| C6 | C7 | C8 | H2 | 179.7° | 180.0° |
| C7 | C6 | C14 | H13 | 179.4° | 179.7° |
| N24 | C25 | C26 | S27 | 0.1° | 0.3° |
| N24 | C25 | C26 | H16 | 180.0° | 180.0° |
| N24 | C25 | C26 | H6 | 179.9° | 180.0° |
| C5 | C6 | C14 | C13 | 179.8° | 179.7° |
| C5 | C6 | C7 | H1 | 0.2° | 0.0° |
| C5 | C6 | C14 | H13 | 0.2° | 0.0° |
| S27 | C26 | C25 | H6 | 180.0° | 179.8° |
| S27 | C26 | C25 | H16 | 180.0° | 179.7° |
| C8 | C9 | C10 | C13 | 179.6° | 180.0° |
| C8 | C9 | C13 | C14 | 0.1° | 0.3° |
| C8 | C9 | C10 | C11 | 171.7° | 180.0° |
| C8 | C9 | C13 | N12 | 179.8° | 180.0° |
| C9 | C8 | C7 | H1 | 179.7° | 180.0° |
| C8 | C9 | C10 | H3 | 69.1° | 61.3° |
| C8 | C9 | C10 | H4 | 52.6° | 61.2° |
| C6 | C14 | C13 | C9 | 0.2° | 0.5° |
| C6 | C14 | C13 | H13 | 180.0° | 179.7° |
| C6 | C14 | C13 | N12 | 179.9° | 179.8° |
| C14 | C6 | C7 | H1 | 179.4° | 179.7° |
| C10 | C9 | C13 | C14 | 179.7° | 179.7° |
| C9 | C10 | C11 | H3 | 119.1° | 118.7° |
| C9 | C10 | C11 | H4 | 119.1° | 118.8° |
| C10 | C9 | C13 | N12 | 0.2° | 0.0° |
| C9 | C10 | C11 | N12 | 12.7° | 0.0° |
| C10 | C9 | C8 | H2 | 0.4° | 0.1° |
| C9 | C10 | H3 | H4 | 122.5° | 122.4° |
| C9 | C10 | C11 | H11 | 132.1° | 118.9° |
| C9 | C10 | C11 | H12 | 106.8° | 118.9° |
| C9 | C13 | C14 | N12 | 179.9° | 179.7° |
| C13 | C9 | C10 | C11 | 7.8° | 0.0° |
| C9 | C13 | N12 | C11 | 8.7° | 0.0° |
| C9 | C13 | N12 | C15 | 177.3° | 179.9° |
| C13 | C9 | C8 | H2 | 179.9° | 180.0° |
| C13 | C9 | C10 | H3 | 111.3° | 118.8° |
| C13 | C9 | C10 | H4 | 127.0° | 118.7° |
| C9 | C13 | C14 | H13 | 179.8° | 179.7° |
| C14 | C13 | N12 | C11 | 171.2° | 179.7° |
| C14 | C13 | N12 | C15 | 2.7° | 0.4° |
| C10 | C11 | N12 | C13 | 13.3° | 0.0° |
| C10 | C11 | N12 | H11 | 119.4° | 119.0° |
| C10 | C11 | N12 | H12 | 119.4° | 118.9° |
| C10 | C11 | N12 | C15 | 172.5° | 180.0° |
| C11 | C10 | H3 | H4 | 122.5° | 122.5° |
| C10 | C11 | H11 | H12 | 121.6° | 122.1° |
| C13 | N12 | C11 | C15 | 174.1° | 179.9° |
| C13 | N12 | C15 | N16 | 8.7° | 0.2° |
| C13 | N12 | C15 | C21 | 170.6° | 179.9° |
| C13 | N12 | C11 | H11 | 132.8° | 118.9° |
| C13 | N12 | C11 | H12 | 106.1° | 118.9° |
| N12 | C13 | C14 | H13 | 0.1° | 0.1° |
| C11 | N12 | C15 | N16 | 164.4° | 179.9° |
| C11 | N12 | C15 | C21 | 16.4° | 0.2° |
| N12 | C11 | C10 | H3 | 106.5° | 118.7° |
| N12 | C11 | C10 | H4 | 131.8° | 118.7° |
| N12 | C11 | H11 | H12 | 121.6° | 122.1° |
| N12 | C15 | N16 | C21 | 179.3° | 179.7° |
| N12 | C15 | N16 | C17 | 179.8° | 180.0° |
| N12 | C15 | C21 | CL | 0.6° | 0.0° |
| N12 | C15 | C21 | C20 | 179.4° | 180.0° |
| C15 | N12 | C11 | H11 | 53.1° | 61.0° |
| C15 | N12 | C11 | H12 | 68.0° | 61.1° |
| C15 | N16 | C17 | N18 | 179.8° | 179.7° |
| C15 | N16 | C17 | N19 | 0.8° | 0.0° |
| N16 | C15 | C21 | CL | 178.7° | 179.7° |
| N16 | C15 | C21 | C20 | 0.2° | 0.3° |
| C17 | N16 | C15 | C21 | 0.5° | 0.3° |
| N16 | C17 | N18 | N19 | 179.1° | 179.7° |
| N16 | C17 | N19 | C20 | 0.7° | 0.3° |
| N16 | C17 | N18 | H14 | 0.0° | 179.7° |
| N16 | C17 | N18 | H15 | 120.0° | 0.3° |
| C15 | C21 | CL | C20 | 178.8° | 180.0° |
| C15 | C21 | C20 | N19 | 0.1° | 0.0° |
| C15 | C21 | C20 | H5 | 179.9° | 180.0° |
| N18 | C17 | N19 | C20 | 179.8° | 180.0° |
| C17 | N18 | H14 | H15 | 120.0° | 180.0° |
| C17 | N19 | C20 | C21 | 0.4° | 0.3° |
| C17 | N19 | C20 | H5 | 179.6° | 179.8° |
| N19 | C17 | N18 | H14 | 179.1° | 0.0° |
| N19 | C17 | N18 | H15 | 59.1° | 180.0° |
| CL | C21 | C20 | N19 | 178.8° | 180.0° |
| CL | C21 | C20 | H5 | 1.2° | 0.1° |
| C21 | C20 | N19 | H5 | 180.0° | 179.9° |
| H1 | C7 | C8 | H2 | 0.3° | 0.1° |
| H3 | C10 | C11 | H11 | 13.0° | 0.2° |
| H3 | C10 | C11 | H12 | 134.1° | 122.4° |
| H4 | C10 | C11 | H11 | 108.7° | 122.3° |
| H4 | C10 | C11 | H12 | 12.4° | 0.2° |
| H6 | C26 | C25 | H16 | 0.0° | 0.1° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
