OWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O10 | C8 | doub | 1.21Å | 1.26Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.37Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C3 | N7 | sing | 1.40Å | 1.44Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O11 | sing | 1.36Å | 1.42Å | |
| O11 | C12 | sing | 1.36Å | 1.37Å | |
| C12 | N17 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.49Å | |
| C16 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | C24 | sing | 1.51Å | 1.52Å | |
| C14 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C29 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | N26 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | N26 | sing | 1.47Å | 1.47Å | |
| C22 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N21 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N26 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.1° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | H1 | 119.4° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.1° | 120.1° |
| C6 | C1 | H1 | 119.5° | 120.0° |
| C1 | C6 | H4 | 120.4° | 119.9° |
| C2 | C3 | N7 | 124.1° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| O10 | C8 | N7 | 124.1° | 120.0° |
| O10 | C8 | C9 | 122.0° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C6 | C5 | O11 | 114.5° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| N7 | C8 | C9 | 113.9° | 120.0° |
| C8 | N7 | C3 | 131.9° | 120.0° |
| C8 | N7 | H17 | 114.0° | 119.9° |
| C8 | C9 | H18 | 109.5° | 109.5° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H20 | 109.4° | 109.4° |
| N7 | C3 | C4 | 116.3° | 120.0° |
| C3 | N7 | H17 | 114.0° | 120.1° |
| C3 | C4 | C5 | 119.9° | 119.8° |
| C3 | C4 | H3 | 120.1° | 120.1° |
| C4 | C5 | O11 | 125.0° | 120.0° |
| C5 | C4 | H3 | 120.1° | 120.1° |
| C5 | O11 | C12 | 123.7° | 118.0° |
| O11 | C12 | N17 | 117.5° | 120.5° |
| O11 | C12 | C13 | 119.2° | 120.5° |
| N17 | C12 | C13 | 123.2° | 119.1° |
| C12 | N17 | C16 | 115.9° | 120.7° |
| C12 | C13 | C14 | 116.6° | 118.5° |
| C12 | C13 | H5 | 121.7° | 120.8° |
| N17 | C16 | C18 | 117.1° | 119.2° |
| N17 | C16 | N15 | 125.7° | 121.6° |
| C13 | C14 | C24 | 114.1° | 120.4° |
| C13 | C14 | N15 | 122.0° | 119.3° |
| C14 | C13 | H5 | 121.7° | 120.8° |
| C18 | C16 | N15 | 117.2° | 119.2° |
| C16 | C18 | C23 | 121.2° | 120.9° |
| C16 | C18 | C19 | 121.4° | 120.9° |
| C16 | N15 | C14 | 116.5° | 120.9° |
| C24 | C14 | N15 | 123.8° | 120.3° |
| C14 | C24 | C29 | 112.6° | 109.5° |
| C14 | C24 | C25 | 112.1° | 109.5° |
| C14 | C24 | H8 | 107.1° | 109.5° |
| C28 | C29 | C24 | 111.8° | 109.2° |
| C29 | C28 | C27 | 110.5° | 109.3° |
| C29 | C28 | H13 | 109.2° | 109.5° |
| C29 | C28 | H14 | 109.2° | 109.6° |
| C28 | C29 | H15 | 108.9° | 109.5° |
| C28 | C29 | H16 | 108.9° | 109.5° |
| C29 | C24 | C25 | 111.0° | 109.3° |
| C29 | C24 | H8 | 106.8° | 109.5° |
| C24 | C29 | H15 | 108.9° | 109.5° |
| C24 | C29 | H16 | 108.9° | 109.5° |
| C18 | C23 | C22 | 119.2° | 119.0° |
| C23 | C18 | C19 | 117.3° | 118.2° |
| C18 | C23 | H7 | 120.4° | 120.5° |
| C23 | C22 | N21 | 123.6° | 120.9° |
| C22 | C23 | H7 | 120.4° | 120.5° |
| C23 | C22 | H22 | 118.2° | 119.6° |
| C28 | C27 | N26 | 108.6° | 109.5° |
| C28 | C27 | H11 | 109.7° | 109.5° |
| C28 | C27 | H12 | 109.7° | 109.4° |
| C27 | C28 | H13 | 109.2° | 109.4° |
| C27 | C28 | H14 | 109.2° | 109.5° |
| C27 | N26 | C25 | 113.1° | 111.2° |
| N26 | C27 | H11 | 109.7° | 109.5° |
| N26 | C27 | H12 | 109.7° | 109.5° |
| C27 | N26 | H23 | 108.6° | 111.0° |
| C24 | C25 | N26 | 110.7° | 109.5° |
| C25 | C24 | H8 | 106.9° | 109.5° |
| C24 | C25 | H9 | 109.2° | 109.5° |
| C24 | C25 | H10 | 109.2° | 109.4° |
| C18 | C19 | C20 | 119.2° | 119.0° |
| C18 | C19 | H6 | 120.4° | 120.5° |
| N26 | C25 | H9 | 109.2° | 109.5° |
| N26 | C25 | H10 | 109.2° | 109.5° |
| C25 | N26 | H23 | 108.6° | 111.0° |
| C22 | N21 | C20 | 116.9° | 122.0° |
| N21 | C22 | H22 | 118.2° | 119.5° |
| C19 | C20 | N21 | 123.7° | 120.9° |
| C20 | C19 | H6 | 120.4° | 120.4° |
| C19 | C20 | H21 | 118.1° | 119.5° |
| N21 | C20 | H21 | 118.2° | 119.6° |
| H9 | C25 | H10 | 109.5° | 109.4° |
| H11 | C27 | H12 | 109.4° | 109.4° |
| H13 | C28 | H14 | 109.4° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.6° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H18 | C9 | H20 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C1 | C2 | C3 | N7 | 178.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | H4 | 178.2° | 180.0° |
| C6 | C1 | C2 | C3 | 1.4° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | O11 | 178.0° | 180.0° |
| C6 | C1 | C2 | H2 | 178.5° | 180.0° |
| C2 | C3 | N7 | C8 | 5.7° | 34.6° |
| C2 | C3 | N7 | C4 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | H1 | 178.5° | 179.8° |
| C2 | C3 | C4 | H3 | 179.3° | 180.0° |
| C2 | C3 | N7 | H17 | 174.4° | 145.3° |
| O10 | C8 | N7 | C9 | 179.6° | 180.0° |
| O10 | C8 | N7 | C3 | 8.7° | 5.6° |
| O10 | C8 | N7 | H17 | 171.3° | 174.4° |
| O10 | C8 | C9 | H18 | 0.0° | 90.0° |
| O10 | C8 | C9 | H19 | 120.0° | 30.0° |
| O10 | C8 | C9 | H20 | 120.0° | 150.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | O11 | 178.7° | 180.0° |
| C6 | C5 | O11 | C12 | 155.8° | 114.3° |
| C5 | C6 | C1 | H1 | 178.2° | 179.7° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| C8 | N7 | C3 | H17 | 180.0° | 180.0° |
| C8 | N7 | C3 | C4 | 176.0° | 145.4° |
| N7 | C8 | C9 | H18 | 179.6° | 90.0° |
| N7 | C8 | C9 | H19 | 59.6° | 150.0° |
| N7 | C8 | C9 | H20 | 60.4° | 30.0° |
| C9 | C8 | N7 | C3 | 171.7° | 174.4° |
| C9 | C8 | N7 | H17 | 8.2° | 5.6° |
| C8 | C9 | H18 | H19 | 120.0° | 120.0° |
| C8 | C9 | H18 | H20 | 120.0° | 120.0° |
| C8 | C9 | H19 | H20 | 120.0° | 120.0° |
| N7 | C3 | C4 | C5 | 179.1° | 180.0° |
| N7 | C3 | C2 | H2 | 1.9° | 0.0° |
| N7 | C3 | C4 | H3 | 0.9° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | O11 | 179.1° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C4 | C3 | N7 | H17 | 4.0° | 34.6° |
| C4 | C5 | O11 | C12 | 25.4° | 65.7° |
| C4 | C5 | C6 | H4 | 179.1° | 180.0° |
| C5 | O11 | C12 | N17 | 175.1° | 5.0° |
| C5 | O11 | C12 | C13 | 8.4° | 175.0° |
| O11 | C5 | C4 | H3 | 0.9° | 0.0° |
| O11 | C5 | C6 | H4 | 2.0° | 0.0° |
| O11 | C12 | N17 | C13 | 176.4° | 180.0° |
| O11 | C12 | N17 | C16 | 175.1° | 179.5° |
| O11 | C12 | C13 | C14 | 173.5° | 180.0° |
| O11 | C12 | C13 | H5 | 6.5° | 0.3° |
| N17 | C12 | C13 | C14 | 2.9° | 0.0° |
| C12 | N17 | C16 | C18 | 177.4° | 179.7° |
| C12 | N17 | C16 | N15 | 0.1° | 0.8° |
| N17 | C12 | C13 | H5 | 177.1° | 179.7° |
| C13 | C12 | N17 | C16 | 1.3° | 0.5° |
| C12 | C13 | C14 | H5 | 180.0° | 179.8° |
| C12 | C13 | C14 | C24 | 173.1° | 179.7° |
| C12 | C13 | C14 | N15 | 3.4° | 0.2° |
| N17 | C16 | C18 | N15 | 177.6° | 179.5° |
| N17 | C16 | N15 | C14 | 0.6° | 0.6° |
| N17 | C16 | C18 | C23 | 46.4° | 179.7° |
| N17 | C16 | C18 | C19 | 134.7° | 0.5° |
| C13 | C14 | N15 | C16 | 2.3° | 0.1° |
| C13 | C14 | C24 | N15 | 176.5° | 179.9° |
| C13 | C14 | C24 | C29 | 45.5° | 84.8° |
| C13 | C14 | C24 | C25 | 80.5° | 35.0° |
| C13 | C14 | C24 | H8 | 162.6° | 155.1° |
| C18 | C16 | N15 | C14 | 176.8° | 179.9° |
| C16 | C18 | C23 | C19 | 179.0° | 179.8° |
| C16 | C18 | C23 | C22 | 177.9° | 180.0° |
| C16 | C18 | C19 | C20 | 178.9° | 180.0° |
| C16 | C18 | C19 | H6 | 1.2° | 0.1° |
| C16 | C18 | C23 | H7 | 2.2° | 0.1° |
| C16 | N15 | C14 | C24 | 173.9° | 180.0° |
| N15 | C16 | C18 | C23 | 131.3° | 0.2° |
| N15 | C16 | C18 | C19 | 47.7° | 180.0° |
| C14 | C24 | C29 | C28 | 176.1° | 177.5° |
| C14 | C24 | C29 | C25 | 126.6° | 119.9° |
| C14 | C24 | C29 | H8 | 117.3° | 120.2° |
| C14 | C24 | C25 | H8 | 117.0° | 120.1° |
| C14 | C24 | C25 | N26 | 177.9° | 179.1° |
| C24 | C14 | C13 | H5 | 6.9° | 0.0° |
| C14 | C24 | C25 | H9 | 62.0° | 60.8° |
| C14 | C24 | C25 | H10 | 57.7° | 59.1° |
| C14 | C24 | C29 | H15 | 63.5° | 57.7° |
| C14 | C24 | C29 | H16 | 55.8° | 62.5° |
| N15 | C14 | C24 | C29 | 131.0° | 95.2° |
| N15 | C14 | C24 | C25 | 103.0° | 145.0° |
| N15 | C14 | C13 | H5 | 176.6° | 180.0° |
| N15 | C14 | C24 | H8 | 13.9° | 25.0° |
| C28 | C29 | C24 | H15 | 120.3° | 119.9° |
| C28 | C29 | C24 | H16 | 120.4° | 119.9° |
| C29 | C28 | C27 | H13 | 120.2° | 119.9° |
| C29 | C28 | C27 | H14 | 120.2° | 120.0° |
| C29 | C28 | C27 | N26 | 59.0° | 59.2° |
| C28 | C29 | C24 | C25 | 49.6° | 57.6° |
| C28 | C29 | C24 | H8 | 66.6° | 62.3° |
| C29 | C28 | C27 | H11 | 60.9° | 60.9° |
| C29 | C28 | C27 | H12 | 178.9° | 179.2° |
| C29 | C28 | H13 | H14 | 119.5° | 120.2° |
| C28 | C29 | H15 | H16 | 118.9° | 120.1° |
| C24 | C29 | C28 | C27 | 53.9° | 57.6° |
| C29 | C24 | C25 | H8 | 116.1° | 120.0° |
| C29 | C24 | C25 | N26 | 51.0° | 59.2° |
| C29 | C24 | C25 | H9 | 171.1° | 179.3° |
| C29 | C24 | C25 | H10 | 69.2° | 60.8° |
| C24 | C29 | C28 | H13 | 174.1° | 62.2° |
| C24 | C29 | C28 | H14 | 66.2° | 177.6° |
| C24 | C29 | H15 | H16 | 118.9° | 120.2° |
| C18 | C23 | C22 | H7 | 180.0° | 179.9° |
| C18 | C23 | C22 | N21 | 1.3° | 0.1° |
| C23 | C18 | C19 | C20 | 0.1° | 0.2° |
| C23 | C18 | C19 | H6 | 179.8° | 179.8° |
| C18 | C23 | C22 | H22 | 178.7° | 180.0° |
| C22 | C23 | C18 | C19 | 1.1° | 0.2° |
| C23 | C22 | N21 | H22 | 180.0° | 179.9° |
| C23 | C22 | N21 | C20 | 0.4° | 0.4° |
| C28 | C27 | N26 | H11 | 119.9° | 120.0° |
| C28 | C27 | N26 | H12 | 119.9° | 120.0° |
| C28 | C27 | N26 | C25 | 62.9° | 61.7° |
| C28 | C27 | H11 | H12 | 120.4° | 119.9° |
| C27 | C28 | H13 | H14 | 119.6° | 120.1° |
| C27 | C28 | C29 | H15 | 174.3° | 62.3° |
| C27 | C28 | C29 | H16 | 66.4° | 177.6° |
| C28 | C27 | N26 | H23 | 176.5° | 174.2° |
| C27 | N26 | C25 | C24 | 59.2° | 61.7° |
| C27 | N26 | C25 | H23 | 120.6° | 124.1° |
| C27 | N26 | C25 | H9 | 179.4° | 178.2° |
| C27 | N26 | C25 | H10 | 61.0° | 58.2° |
| N26 | C27 | H11 | H12 | 120.4° | 120.0° |
| N26 | C27 | C28 | H13 | 179.1° | 60.7° |
| N26 | C27 | C28 | H14 | 61.2° | 179.2° |
| C24 | C25 | N26 | H9 | 120.2° | 120.1° |
| C24 | C25 | N26 | H10 | 120.2° | 120.0° |
| C24 | C25 | H9 | H10 | 119.5° | 119.9° |
| C25 | C24 | C29 | H15 | 169.9° | 62.2° |
| C25 | C24 | C29 | H16 | 70.8° | 177.5° |
| C24 | C25 | N26 | H23 | 179.8° | 174.2° |
| C18 | C19 | C20 | H6 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 0.8° | 0.1° |
| C19 | C18 | C23 | H7 | 178.8° | 179.7° |
| C18 | C19 | C20 | H21 | 179.2° | 180.0° |
| N26 | C25 | C24 | H8 | 65.1° | 60.8° |
| N26 | C25 | H9 | H10 | 119.4° | 120.0° |
| C25 | N26 | C27 | H11 | 57.0° | 58.3° |
| C25 | N26 | C27 | H12 | 177.2° | 178.3° |
| C22 | N21 | C20 | C19 | 0.7° | 0.4° |
| N21 | C22 | C23 | H7 | 178.7° | 180.0° |
| C22 | N21 | C20 | H21 | 179.3° | 179.7° |
| C19 | C20 | N21 | H21 | 180.0° | 179.9° |
| N21 | C20 | C19 | H6 | 179.2° | 180.0° |
| C20 | N21 | C22 | H22 | 179.6° | 179.7° |
| H1 | C1 | C2 | H2 | 1.5° | 0.3° |
| H1 | C1 | C6 | H4 | 1.8° | 0.3° |
| H6 | C19 | C20 | H21 | 0.8° | 0.1° |
| H7 | C23 | C22 | H22 | 1.4° | 0.1° |
| H8 | C24 | C25 | H9 | 55.0° | 59.3° |
| H8 | C24 | C25 | H10 | 174.7° | 179.2° |
| H8 | C24 | C29 | H15 | 53.7° | 177.8° |
| H8 | C24 | C29 | H16 | 173.1° | 57.6° |
| H9 | C25 | N26 | H23 | 60.1° | 54.1° |
| H10 | C25 | N26 | H23 | 59.6° | 65.9° |
| H11 | C27 | C28 | H13 | 59.2° | 179.2° |
| H11 | C27 | C28 | H14 | 178.9° | 59.1° |
| H11 | C27 | N26 | H23 | 63.6° | 65.8° |
| H12 | C27 | C28 | H13 | 61.0° | 59.3° |
| H12 | C27 | C28 | H14 | 58.7° | 60.8° |
| H12 | C27 | N26 | H23 | 56.6° | 54.2° |
| H13 | C28 | C29 | H15 | 65.6° | 177.9° |
| H13 | C28 | C29 | H16 | 53.8° | 57.7° |
| H14 | C28 | C29 | H15 | 54.1° | 57.7° |
| H14 | C28 | C29 | H16 | 173.4° | 62.5° |
| H18 | C9 | H19 | H20 | 120.0° | 120.0° |
