OOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | sing | 1.36Å | 1.36Å | |
| C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.40Å | 1.41Å | |
| N16 | N17 | sing | 1.41Å | 1.40Å | Aromatic |
| N16 | N15 | doub | 1.29Å | 1.28Å | Aromatic |
| N17 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| N15 | N14 | sing | 1.28Å | 1.27Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | S12 | sing | 1.76Å | 1.77Å | |
| S12 | C11 | sing | 1.81Å | 1.82Å | |
| C11 | C9 | sing | 1.51Å | 1.51Å | |
| O10 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N8 | sing | 1.35Å | 1.36Å | |
| N8 | C7 | sing | 1.39Å | 1.41Å | |
| C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N25 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | N26 | doub | 1.31Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N25 | N26 | sing | 1.40Å | 1.39Å | Aromatic |
| N25 | C27 | sing | 1.40Å | 1.41Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | H21 | sing | 0.97Å | 0.95Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | C23 | 120.9° | 120.0° |
| O22 | C21 | C20 | 119.8° | 120.0° |
| C21 | O22 | H21 | 109.5° | 114.0° |
| C23 | C21 | C20 | 119.3° | 120.0° |
| C21 | C23 | C24 | 119.9° | 120.0° |
| C21 | C23 | H14 | 120.1° | 120.0° |
| C21 | C20 | C19 | 120.7° | 120.0° |
| C21 | C20 | H20 | 119.7° | 120.0° |
| C23 | C24 | C18 | 121.1° | 120.1° |
| C24 | C23 | H14 | 120.0° | 120.1° |
| C23 | C24 | H15 | 119.4° | 119.9° |
| C20 | C19 | C18 | 120.4° | 119.9° |
| C20 | C19 | H13 | 119.8° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C24 | C18 | C19 | 118.6° | 120.0° |
| C24 | C18 | N17 | 119.5° | 120.1° |
| C18 | C24 | H15 | 119.4° | 120.0° |
| C19 | C18 | N17 | 121.9° | 120.0° |
| C18 | C19 | H13 | 119.8° | 120.1° |
| C18 | N17 | N16 | 123.7° | 127.4° |
| C18 | N17 | C13 | 132.3° | 127.4° |
| N17 | N16 | N15 | 108.2° | 106.8° |
| N16 | N17 | C13 | 104.0° | 105.2° |
| N16 | N15 | N14 | 109.8° | 110.4° |
| N17 | C13 | N14 | 106.6° | 107.0° |
| N17 | C13 | S12 | 129.6° | 126.5° |
| N15 | N14 | C13 | 111.3° | 110.5° |
| N14 | C13 | S12 | 123.7° | 126.5° |
| C13 | S12 | C11 | 103.0° | 100.0° |
| S12 | C11 | C9 | 113.7° | 109.5° |
| S12 | C11 | H11 | 108.4° | 109.5° |
| S12 | C11 | H12 | 108.4° | 109.5° |
| C11 | C9 | O10 | 119.6° | 120.0° |
| C11 | C9 | N8 | 117.1° | 120.0° |
| C9 | C11 | H11 | 108.4° | 109.4° |
| C9 | C11 | H12 | 108.4° | 109.5° |
| O10 | C9 | N8 | 123.3° | 120.0° |
| C9 | N8 | C7 | 126.9° | 120.0° |
| C9 | N8 | H19 | 116.5° | 120.0° |
| N8 | C7 | C6 | 128.4° | 126.3° |
| N8 | C7 | N25 | 125.5° | 126.3° |
| C7 | N8 | H19 | 116.6° | 120.0° |
| C7 | C6 | C5 | 108.7° | 107.9° |
| C6 | C7 | N25 | 106.1° | 107.4° |
| C7 | C6 | H10 | 125.6° | 126.0° |
| C6 | C5 | C2 | 128.7° | 125.7° |
| C6 | C5 | N26 | 107.7° | 108.5° |
| C5 | C6 | H10 | 125.6° | 126.1° |
| C7 | N25 | N26 | 107.9° | 107.8° |
| C7 | N25 | C27 | 129.4° | 126.2° |
| C1 | C2 | C5 | 111.2° | 109.5° |
| C1 | C2 | C3 | 109.3° | 109.5° |
| C1 | C2 | C4 | 109.1° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C5 | N26 | 123.6° | 125.8° |
| C5 | C2 | C3 | 110.2° | 109.5° |
| C5 | C2 | C4 | 108.6° | 109.4° |
| C5 | N26 | N25 | 109.7° | 108.4° |
| C3 | C2 | C4 | 108.4° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| N26 | N25 | C27 | 122.8° | 126.1° |
| N25 | C27 | C28 | 122.5° | 120.0° |
| N25 | C27 | C32 | 118.5° | 120.1° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.4° |
| C2 | C4 | H9 | 109.4° | 109.4° |
| C27 | C28 | C29 | 120.6° | 119.9° |
| C28 | C27 | C32 | 118.9° | 119.9° |
| C27 | C28 | H22 | 119.7° | 120.1° |
| C28 | C29 | C30 | 120.1° | 120.1° |
| C29 | C28 | H22 | 119.7° | 120.0° |
| C28 | C29 | H23 | 119.9° | 120.0° |
| C27 | C32 | C31 | 120.1° | 120.0° |
| C27 | C32 | H18 | 120.0° | 120.0° |
| C29 | C30 | C31 | 119.7° | 120.1° |
| C29 | C30 | H16 | 120.1° | 120.0° |
| C30 | C29 | H23 | 120.0° | 119.9° |
| C32 | C31 | C30 | 120.6° | 120.0° |
| C32 | C31 | H17 | 119.7° | 120.0° |
| C31 | C32 | H18 | 119.9° | 120.0° |
| C31 | C30 | H16 | 120.2° | 119.9° |
| C30 | C31 | H17 | 119.7° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C23 | C20 | 179.5° | 179.7° |
| O22 | C21 | C23 | C24 | 179.8° | 180.0° |
| O22 | C21 | C20 | C19 | 179.1° | 179.9° |
| O22 | C21 | C23 | H14 | 0.2° | 0.3° |
| O22 | C21 | C20 | H20 | 0.9° | 0.3° |
| C21 | C23 | C24 | H14 | 180.0° | 179.7° |
| C23 | C21 | C20 | C19 | 0.4° | 0.2° |
| C21 | C23 | C24 | C18 | 1.1° | 0.0° |
| C21 | C23 | C24 | H15 | 178.9° | 180.0° |
| C23 | C21 | C20 | H20 | 179.6° | 180.0° |
| C23 | C21 | O22 | H21 | 180.0° | 89.9° |
| C20 | C21 | C23 | C24 | 0.3° | 0.3° |
| C21 | C20 | C19 | H20 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H13 | 179.7° | 180.0° |
| C20 | C21 | C23 | H14 | 179.7° | 180.0° |
| C20 | C21 | O22 | H21 | 0.5° | 90.3° |
| C23 | C24 | C18 | H15 | 180.0° | 180.0° |
| C23 | C24 | C18 | C19 | 1.2° | 0.2° |
| C23 | C24 | C18 | N17 | 179.5° | 180.0° |
| C20 | C19 | C18 | C24 | 0.5° | 0.3° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 178.8° | 180.0° |
| C24 | C18 | C19 | N17 | 178.3° | 179.8° |
| C24 | C18 | N17 | N16 | 43.4° | 144.7° |
| C24 | C18 | N17 | C13 | 136.8° | 35.6° |
| C24 | C18 | C19 | H13 | 179.5° | 179.8° |
| C18 | C24 | C23 | H14 | 178.9° | 179.7° |
| C19 | C18 | N17 | N16 | 134.9° | 35.1° |
| C19 | C18 | N17 | C13 | 44.9° | 144.6° |
| C19 | C18 | C24 | H15 | 178.8° | 179.7° |
| C18 | C19 | C20 | H20 | 179.7° | 179.7° |
| C18 | N17 | N16 | C13 | 179.8° | 179.7° |
| C18 | N17 | N16 | N15 | 179.9° | 179.9° |
| C18 | N17 | C13 | N14 | 179.9° | 179.9° |
| C18 | N17 | C13 | S12 | 0.1° | 0.2° |
| N17 | C18 | C19 | H13 | 1.2° | 0.0° |
| N17 | C18 | C24 | H15 | 0.5° | 0.0° |
| N17 | N16 | N15 | N14 | 0.3° | 0.2° |
| N16 | N17 | C13 | N14 | 0.1° | 0.3° |
| N16 | N17 | C13 | S12 | 179.7° | 180.0° |
| N15 | N16 | N17 | C13 | 0.3° | 0.3° |
| N16 | N15 | N14 | C13 | 0.3° | 0.0° |
| N17 | C13 | N14 | N15 | 0.1° | 0.2° |
| N17 | C13 | N14 | S12 | 179.8° | 179.7° |
| N17 | C13 | S12 | C11 | 174.9° | 179.7° |
| N15 | N14 | C13 | S12 | 179.9° | 179.9° |
| N14 | C13 | S12 | C11 | 5.3° | 0.0° |
| C13 | S12 | C11 | C9 | 167.7° | 180.0° |
| C13 | S12 | C11 | H11 | 71.7° | 60.0° |
| C13 | S12 | C11 | H12 | 47.1° | 60.0° |
| S12 | C11 | C9 | H11 | 120.6° | 120.0° |
| S12 | C11 | C9 | H12 | 120.6° | 120.0° |
| S12 | C11 | C9 | O10 | 25.5° | 0.0° |
| S12 | C11 | C9 | N8 | 156.9° | 180.0° |
| S12 | C11 | H11 | H12 | 118.1° | 120.0° |
| C11 | C9 | O10 | N8 | 177.5° | 179.9° |
| C11 | C9 | N8 | C7 | 179.8° | 180.0° |
| C9 | C11 | H11 | H12 | 118.0° | 120.0° |
| C11 | C9 | N8 | H19 | 0.2° | 0.1° |
| O10 | C9 | N8 | C7 | 2.3° | 0.1° |
| O10 | C9 | C11 | H11 | 146.1° | 120.0° |
| O10 | C9 | C11 | H12 | 95.1° | 120.0° |
| O10 | C9 | N8 | H19 | 177.7° | 180.0° |
| C9 | N8 | C7 | H19 | 180.0° | 179.9° |
| C9 | N8 | C7 | C6 | 32.9° | 0.0° |
| C9 | N8 | C7 | N25 | 149.1° | 180.0° |
| N8 | C9 | C11 | H11 | 36.3° | 60.0° |
| N8 | C9 | C11 | H12 | 82.5° | 59.9° |
| N8 | C7 | C6 | N25 | 178.3° | 180.0° |
| N8 | C7 | C6 | C5 | 178.7° | 180.0° |
| N8 | C7 | N25 | N26 | 178.8° | 179.8° |
| N8 | C7 | N25 | C27 | 0.6° | 0.0° |
| N8 | C7 | C6 | H10 | 1.3° | 0.0° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 179.8° | 180.0° |
| C7 | C6 | C5 | N26 | 0.2° | 0.2° |
| C6 | C7 | N25 | N26 | 0.4° | 0.3° |
| C6 | C7 | N25 | C27 | 179.0° | 180.0° |
| C6 | C7 | N8 | H19 | 147.1° | 179.9° |
| C5 | C6 | C7 | N25 | 0.4° | 0.0° |
| C6 | C5 | C2 | C1 | 42.8° | 75.3° |
| C6 | C5 | C2 | N26 | 180.0° | 179.7° |
| C6 | C5 | C2 | C3 | 78.5° | 44.8° |
| C6 | C5 | N26 | N25 | 0.0° | 0.4° |
| C6 | C5 | C2 | C4 | 162.8° | 164.8° |
| C7 | N25 | N26 | C5 | 0.2° | 0.4° |
| C7 | N25 | N26 | C27 | 179.4° | 179.7° |
| C7 | N25 | C27 | C28 | 41.8° | 34.7° |
| C7 | N25 | C27 | C32 | 137.7° | 145.0° |
| N25 | C7 | C6 | H10 | 179.6° | 180.0° |
| N25 | C7 | N8 | H19 | 30.9° | 0.1° |
| C1 | C2 | C5 | C3 | 121.3° | 120.1° |
| C1 | C2 | C5 | C4 | 120.0° | 119.9° |
| C1 | C2 | C5 | N26 | 137.2° | 105.0° |
| C1 | C2 | C3 | C4 | 118.8° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C4 | H7 | 180.0° | 60.0° |
| C1 | C2 | C4 | H8 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.0° |
| C5 | C2 | C3 | C4 | 118.8° | 120.0° |
| C2 | C5 | N26 | N25 | 180.0° | 179.8° |
| C5 | C2 | C1 | H1 | 180.0° | 180.0° |
| C5 | C2 | C1 | H2 | 60.0° | 60.0° |
| C5 | C2 | C1 | H3 | 60.0° | 60.0° |
| C5 | C2 | C3 | H4 | 57.5° | 180.0° |
| C5 | C2 | C3 | H5 | 62.4° | 60.0° |
| C5 | C2 | C3 | H6 | 177.6° | 60.0° |
| C5 | C2 | C4 | H7 | 58.7° | 60.0° |
| C5 | C2 | C4 | H8 | 178.6° | 60.0° |
| C5 | C2 | C4 | H9 | 61.3° | 180.0° |
| C2 | C5 | C6 | H10 | 0.3° | 0.0° |
| N26 | C5 | C2 | C3 | 101.5° | 135.0° |
| C5 | N26 | N25 | C27 | 179.2° | 179.9° |
| N26 | C5 | C2 | C4 | 17.2° | 15.0° |
| N26 | C5 | C6 | H10 | 179.8° | 179.8° |
| C3 | C2 | C1 | H1 | 58.1° | 60.0° |
| C3 | C2 | C1 | H2 | 61.9° | 60.0° |
| C3 | C2 | C1 | H3 | 178.2° | 180.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 61.1° | 180.0° |
| C3 | C2 | C4 | H8 | 58.9° | 60.0° |
| C3 | C2 | C4 | H9 | 178.9° | 60.0° |
| N26 | N25 | C27 | C28 | 139.0° | 145.6° |
| N26 | N25 | C27 | C32 | 41.6° | 34.7° |
| N25 | C27 | C28 | C32 | 179.4° | 179.7° |
| N25 | C27 | C28 | C29 | 179.7° | 179.7° |
| N25 | C27 | C32 | C31 | 179.7° | 179.9° |
| N25 | C27 | C32 | H18 | 0.3° | 0.0° |
| N25 | C27 | C28 | H22 | 0.2° | 0.4° |
| C4 | C2 | C1 | H1 | 60.2° | 60.1° |
| C4 | C2 | C1 | H2 | 179.8° | 179.9° |
| C4 | C2 | C1 | H3 | 59.8° | 60.0° |
| C4 | C2 | C3 | H4 | 61.2° | 60.0° |
| C4 | C2 | C3 | H5 | 178.8° | 60.0° |
| C4 | C2 | C3 | H6 | 58.8° | 180.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C27 | C28 | C29 | H22 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.3° | 0.1° |
| C28 | C27 | C32 | C31 | 0.2° | 0.3° |
| C28 | C27 | C32 | H18 | 179.8° | 179.6° |
| C27 | C28 | C29 | H23 | 179.7° | 180.0° |
| C29 | C28 | C27 | C32 | 0.3° | 0.0° |
| C28 | C29 | C30 | H23 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.9° | 0.4° |
| C28 | C29 | C30 | H16 | 179.1° | 179.7° |
| C27 | C32 | C31 | H18 | 180.0° | 179.9° |
| C27 | C32 | C31 | C30 | 0.4° | 0.5° |
| C27 | C32 | C31 | H17 | 179.6° | 179.5° |
| C32 | C27 | C28 | H22 | 179.7° | 180.0° |
| C29 | C30 | C31 | C32 | 1.0° | 0.6° |
| C29 | C30 | C31 | H16 | 180.0° | 179.4° |
| C29 | C30 | C31 | H17 | 179.1° | 179.4° |
| C30 | C29 | C28 | H22 | 179.8° | 180.0° |
| C32 | C31 | C30 | H17 | 180.0° | 180.0° |
| C32 | C31 | C30 | H16 | 179.1° | 180.0° |
| C30 | C31 | C32 | H18 | 179.6° | 179.4° |
| C31 | C30 | C29 | H23 | 179.1° | 179.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.1° |
| H13 | C19 | C20 | H20 | 0.3° | 0.3° |
| H14 | C23 | C24 | H15 | 1.1° | 0.3° |
| H16 | C30 | C31 | H17 | 0.9° | 0.0° |
| H16 | C30 | C29 | H23 | 0.9° | 0.4° |
| H17 | C31 | C32 | H18 | 0.4° | 0.6° |
| H22 | C28 | C29 | H23 | 0.2° | 0.1° |
