OQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O37 | C9 | sing | 1.34Å | 1.25Å | |
| O37 | H37 | sing | 0.97Å | 0.95Å | |
| C9 | O33 | doub | 1.21Å | 1.25Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C27 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | N3 | sing | 1.47Å | 1.46Å | |
| C27 | H27 | sing | 1.09Å | 1.12Å | |
| C28 | O35 | doub | 1.21Å | 1.22Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C16 | O34 | doub | 1.22Å | 1.22Å | |
| C16 | C21 | sing | 1.48Å | 1.51Å | |
| C21 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| N1 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C14 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | N6 | sing | 1.47Å | 1.46Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| N6 | C15 | sing | 1.35Å | 1.34Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C15 | O36 | doub | 1.22Å | 1.22Å | |
| C15 | C20 | sing | 1.48Å | 1.51Å | |
| C20 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C25 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C11 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N2 | sing | 1.39Å | 1.37Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N2 | C13 | sing | 1.39Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C13 | C29 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C29 | N4 | sing | 1.31Å | 1.34Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| N4 | C31 | doub | 1.34Å | 1.34Å | Aromatic |
| N5 | C32 | doub | 1.34Å | 1.34Å | Aromatic |
| C32 | C31 | sing | 1.42Å | 1.39Å | Aromatic |
| C32 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C31 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C30 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C30 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C18 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O37 | H37 | 121.8° | 120.0° |
| O37 | C9 | O33 | 121.8° | 120.1° |
| O37 | C9 | C10 | 119.6° | 120.0° |
| O33 | C9 | C10 | 118.6° | 120.0° |
| C9 | C10 | C27 | 111.7° | 109.5° |
| C9 | C10 | H101 | 111.4° | 109.5° |
| C9 | C10 | H102 | 111.4° | 109.4° |
| C27 | C10 | H101 | 111.4° | 109.5° |
| C27 | C10 | H102 | 111.4° | 109.5° |
| C10 | C27 | C28 | 110.5° | 109.4° |
| C10 | C27 | N3 | 111.3° | 109.5° |
| C10 | C27 | H27 | 108.1° | 109.5° |
| H101 | C10 | H102 | 99.0° | 109.5° |
| C28 | C27 | N3 | 111.3° | 109.4° |
| C28 | C27 | H27 | 108.1° | 109.5° |
| C27 | C28 | O35 | 120.6° | 120.0° |
| C27 | C28 | H28 | 130.2° | 120.0° |
| N3 | C27 | H27 | 107.3° | 109.5° |
| C27 | N3 | C16 | 121.2° | 120.0° |
| C27 | N3 | HN3 | 123.7° | 120.0° |
| O35 | C28 | H28 | 109.1° | 120.0° |
| C16 | N3 | HN3 | 115.1° | 120.0° |
| N3 | C16 | O34 | 121.1° | 120.0° |
| N3 | C16 | C21 | 120.4° | 120.0° |
| O34 | C16 | C21 | 118.5° | 120.0° |
| C16 | C21 | C12 | 121.5° | 120.6° |
| C16 | C21 | C23 | 119.7° | 120.6° |
| C12 | C21 | C23 | 118.8° | 118.9° |
| C21 | C12 | N1 | 121.0° | 120.5° |
| C21 | C12 | H12 | 121.4° | 119.7° |
| C21 | C23 | C24 | 119.0° | 118.3° |
| C21 | C23 | H23 | 120.5° | 120.9° |
| N1 | C12 | H12 | 117.6° | 119.7° |
| C12 | N1 | C14 | 121.3° | 121.9° |
| N1 | C14 | C24 | 119.8° | 121.1° |
| N1 | C14 | C19 | 121.7° | 119.5° |
| C24 | C23 | H23 | 120.5° | 120.8° |
| C23 | C24 | C14 | 120.1° | 119.3° |
| C23 | C24 | H24 | 119.9° | 120.4° |
| C14 | C24 | H24 | 120.0° | 120.4° |
| C24 | C14 | C19 | 118.4° | 119.5° |
| C14 | C19 | N6 | 113.2° | 109.5° |
| C14 | C19 | H191 | 110.9° | 109.5° |
| C14 | C19 | H192 | 110.9° | 109.5° |
| N6 | C19 | H191 | 110.9° | 109.5° |
| N6 | C19 | H192 | 110.8° | 109.5° |
| C19 | N6 | C15 | 121.1° | 120.0° |
| C19 | N6 | HN6 | 123.8° | 120.0° |
| H191 | C19 | H192 | 99.4° | 109.4° |
| C15 | N6 | HN6 | 115.1° | 120.0° |
| N6 | C15 | O36 | 121.0° | 120.0° |
| N6 | C15 | C20 | 120.9° | 120.0° |
| O36 | C15 | C20 | 118.1° | 120.0° |
| C15 | C20 | C22 | 119.6° | 120.1° |
| C15 | C20 | C26 | 121.1° | 120.1° |
| C22 | C20 | C26 | 119.3° | 119.9° |
| C20 | C22 | C8 | 120.3° | 119.9° |
| C20 | C22 | H22 | 119.9° | 120.0° |
| C20 | C26 | C25 | 120.5° | 120.0° |
| C20 | C26 | H26 | 119.6° | 120.0° |
| C8 | C22 | H22 | 119.8° | 120.1° |
| C22 | C8 | C11 | 120.7° | 120.1° |
| C22 | C8 | H8 | 119.6° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C26 | C25 | C11 | 120.4° | 120.0° |
| C26 | C25 | H25 | 119.7° | 120.0° |
| C11 | C25 | H25 | 119.9° | 120.0° |
| C25 | C11 | C8 | 118.8° | 120.1° |
| C25 | C11 | N2 | 123.4° | 119.9° |
| C8 | C11 | N2 | 117.8° | 120.0° |
| C11 | C8 | H8 | 119.8° | 119.9° |
| C11 | N2 | C13 | 128.2° | 120.0° |
| C11 | N2 | HN2 | 105.7° | 120.0° |
| C13 | N2 | HN2 | 105.6° | 120.0° |
| N2 | C13 | C29 | 117.9° | 119.7° |
| N2 | C13 | N5 | 122.8° | 119.8° |
| C29 | C13 | N5 | 119.3° | 120.5° |
| C13 | C29 | N4 | 120.1° | 120.6° |
| C13 | C29 | H29 | 121.9° | 119.7° |
| C13 | N5 | C32 | 120.7° | 119.7° |
| N4 | C29 | H29 | 117.9° | 119.7° |
| C29 | N4 | C31 | 120.3° | 119.9° |
| N4 | C31 | C32 | 119.7° | 119.8° |
| N4 | C31 | C7 | 120.1° | 121.0° |
| N5 | C32 | C31 | 119.8° | 119.6° |
| N5 | C32 | C17 | 120.2° | 121.0° |
| C31 | C32 | C17 | 120.0° | 119.4° |
| C32 | C31 | C7 | 120.1° | 119.3° |
| C32 | C17 | C30 | 119.9° | 119.8° |
| C32 | C17 | H17 | 120.1° | 120.1° |
| C31 | C7 | C18 | 119.8° | 119.7° |
| C31 | C7 | H7 | 120.2° | 120.2° |
| C30 | C17 | H17 | 120.0° | 120.1° |
| C17 | C30 | C18 | 120.1° | 120.9° |
| C17 | C30 | H30 | 119.9° | 119.5° |
| C18 | C30 | H30 | 120.0° | 119.6° |
| C30 | C18 | C7 | 120.0° | 121.0° |
| C30 | C18 | H18 | 120.1° | 119.5° |
| C7 | C18 | H18 | 119.9° | 119.6° |
| C18 | C7 | H7 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O37 | C9 | O33 | C10 | 179.8° | 179.9° |
| O37 | C9 | C10 | C27 | 25.5° | 180.0° |
| O37 | C9 | C10 | H101 | 150.8° | 60.0° |
| O37 | C9 | C10 | H102 | 99.7° | 60.0° |
| H37 | O37 | C9 | O33 | 180.0° | 0.0° |
| H37 | O37 | C9 | C10 | 0.2° | 180.0° |
| O33 | C9 | C10 | C27 | 154.7° | 0.1° |
| O33 | C9 | C10 | H101 | 29.4° | 120.0° |
| O33 | C9 | C10 | H102 | 80.0° | 120.0° |
| C9 | C10 | C27 | H101 | 125.3° | 120.1° |
| C9 | C10 | C27 | H102 | 125.2° | 119.9° |
| C9 | C10 | H101 | H102 | 117.3° | 120.0° |
| C9 | C10 | C27 | C28 | 150.9° | 175.1° |
| C9 | C10 | C27 | N3 | 84.9° | 65.0° |
| C9 | C10 | C27 | H27 | 32.7° | 55.0° |
| C27 | C10 | H101 | H102 | 117.3° | 120.0° |
| C10 | C27 | C28 | N3 | 124.3° | 120.0° |
| C10 | C27 | C28 | H27 | 118.2° | 120.0° |
| C10 | C27 | N3 | H27 | 118.1° | 120.0° |
| C10 | C27 | C28 | O35 | 70.5° | 120.0° |
| C10 | C27 | C28 | H28 | 109.5° | 60.0° |
| C10 | C27 | N3 | C16 | 142.9° | 155.0° |
| C10 | C27 | N3 | HN3 | 37.1° | 24.9° |
| H101 | C10 | C27 | C28 | 83.9° | 55.0° |
| H101 | C10 | C27 | N3 | 40.4° | 175.0° |
| H101 | C10 | C27 | H27 | 158.0° | 65.0° |
| H102 | C10 | C27 | C28 | 25.6° | 65.0° |
| H102 | C10 | C27 | N3 | 149.9° | 54.9° |
| H102 | C10 | C27 | H27 | 92.5° | 174.9° |
| C28 | C27 | N3 | H27 | 118.1° | 120.0° |
| C27 | C28 | O35 | H28 | 180.0° | 179.9° |
| C28 | C27 | N3 | C16 | 93.3° | 85.1° |
| C28 | C27 | N3 | HN3 | 86.7° | 95.0° |
| N3 | C27 | C28 | O35 | 165.2° | 0.1° |
| N3 | C27 | C28 | H28 | 14.8° | 180.0° |
| C27 | N3 | C16 | HN3 | 180.0° | 179.9° |
| C27 | N3 | C16 | O34 | 19.2° | 0.1° |
| C27 | N3 | C16 | C21 | 160.3° | 180.0° |
| H27 | C27 | C28 | O35 | 47.7° | 119.9° |
| H27 | C27 | C28 | H28 | 132.4° | 60.0° |
| H27 | C27 | N3 | C16 | 24.8° | 35.0° |
| H27 | C27 | N3 | HN3 | 155.2° | 145.0° |
| N3 | C16 | O34 | C21 | 179.5° | 179.9° |
| N3 | C16 | C21 | C12 | 23.8° | 0.2° |
| N3 | C16 | C21 | C23 | 156.6° | 180.0° |
| HN3 | N3 | C16 | O34 | 160.8° | 180.0° |
| HN3 | N3 | C16 | C21 | 19.7° | 0.1° |
| O34 | C16 | C21 | C12 | 155.7° | 179.7° |
| O34 | C16 | C21 | C23 | 23.9° | 0.1° |
| C16 | C21 | C12 | C23 | 179.6° | 179.8° |
| C16 | C21 | C12 | N1 | 179.8° | 179.7° |
| C16 | C21 | C12 | H12 | 0.2° | 0.2° |
| C16 | C21 | C23 | C24 | 179.8° | 180.0° |
| C16 | C21 | C23 | H23 | 0.2° | 0.1° |
| C21 | C12 | N1 | H12 | 180.0° | 179.5° |
| C21 | C12 | N1 | C14 | 0.1° | 0.5° |
| C12 | C21 | C23 | C24 | 0.3° | 0.2° |
| C12 | C21 | C23 | H23 | 179.8° | 179.7° |
| C23 | C21 | C12 | N1 | 0.2° | 0.5° |
| C23 | C21 | C12 | H12 | 179.8° | 180.0° |
| C21 | C23 | C24 | H23 | 180.0° | 179.9° |
| C21 | C23 | C24 | C14 | 0.2° | 0.1° |
| C21 | C23 | C24 | H24 | 179.8° | 180.0° |
| C12 | N1 | C14 | C24 | 0.1° | 0.2° |
| C12 | N1 | C14 | C19 | 180.0° | 179.7° |
| H12 | C12 | N1 | C14 | 179.9° | 180.0° |
| N1 | C14 | C24 | C23 | 0.1° | 0.1° |
| N1 | C14 | C24 | C19 | 179.9° | 180.0° |
| N1 | C14 | C24 | H24 | 179.9° | 180.0° |
| N1 | C14 | C19 | N6 | 7.7° | 85.0° |
| N1 | C14 | C19 | H191 | 117.6° | 35.0° |
| N1 | C14 | C19 | H192 | 133.0° | 155.0° |
| C23 | C24 | C14 | H24 | 180.0° | 179.9° |
| C23 | C24 | C14 | C19 | 180.0° | 180.0° |
| H23 | C23 | C24 | C14 | 179.8° | 180.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.1° |
| C24 | C14 | C19 | N6 | 172.4° | 95.0° |
| C24 | C14 | C19 | H191 | 62.3° | 145.0° |
| C24 | C14 | C19 | H192 | 47.1° | 25.0° |
| H24 | C24 | C14 | C19 | 0.0° | 0.1° |
| C14 | C19 | N6 | H191 | 125.3° | 120.0° |
| C14 | C19 | N6 | H192 | 125.3° | 120.0° |
| C14 | C19 | H191 | H192 | 116.7° | 120.0° |
| C14 | C19 | N6 | C15 | 144.3° | 180.0° |
| C14 | C19 | N6 | HN6 | 35.7° | 0.0° |
| N6 | C19 | H191 | H192 | 116.7° | 120.0° |
| C19 | N6 | C15 | HN6 | 180.0° | 179.9° |
| C19 | N6 | C15 | O36 | 11.9° | 0.1° |
| C19 | N6 | C15 | C20 | 168.5° | 180.0° |
| H191 | C19 | N6 | C15 | 19.1° | 60.0° |
| H191 | C19 | N6 | HN6 | 161.0° | 120.0° |
| H192 | C19 | N6 | C15 | 90.4° | 59.9° |
| H192 | C19 | N6 | HN6 | 89.6° | 120.0° |
| N6 | C15 | O36 | C20 | 179.6° | 180.0° |
| N6 | C15 | C20 | C22 | 152.5° | 179.9° |
| N6 | C15 | C20 | C26 | 27.5° | 0.3° |
| HN6 | N6 | C15 | O36 | 168.2° | 180.0° |
| HN6 | N6 | C15 | C20 | 11.5° | 0.0° |
| O36 | C15 | C20 | C22 | 27.9° | 0.0° |
| O36 | C15 | C20 | C26 | 152.2° | 179.7° |
| C15 | C20 | C22 | C26 | 179.9° | 179.7° |
| C15 | C20 | C22 | C8 | 179.6° | 180.0° |
| C15 | C20 | C22 | H22 | 0.4° | 0.0° |
| C15 | C20 | C26 | C25 | 179.9° | 179.7° |
| C15 | C20 | C26 | H26 | 0.1° | 0.3° |
| C20 | C22 | C8 | H22 | 180.0° | 179.9° |
| C22 | C20 | C26 | C25 | 0.1° | 0.5° |
| C22 | C20 | C26 | H26 | 179.8° | 179.9° |
| C20 | C22 | C8 | C11 | 0.6° | 0.1° |
| C20 | C22 | C8 | H8 | 179.4° | 180.0° |
| C26 | C20 | C22 | C8 | 0.5° | 0.2° |
| C26 | C20 | C22 | H22 | 179.5° | 179.7° |
| C20 | C26 | C25 | H26 | 180.0° | 179.4° |
| C20 | C26 | C25 | C11 | 0.0° | 0.5° |
| C20 | C26 | C25 | H25 | 180.0° | 179.7° |
| C22 | C8 | C11 | C25 | 0.4° | 0.1° |
| C22 | C8 | C11 | H8 | 180.0° | 179.9° |
| C22 | C8 | C11 | N2 | 179.7° | 180.0° |
| H22 | C22 | C8 | C11 | 179.4° | 180.0° |
| H22 | C22 | C8 | H8 | 0.6° | 0.1° |
| C26 | C25 | C11 | H25 | 180.0° | 179.7° |
| C26 | C25 | C11 | C8 | 0.1° | 0.2° |
| C26 | C25 | C11 | N2 | 180.0° | 179.7° |
| H26 | C26 | C25 | C11 | 180.0° | 179.9° |
| H26 | C26 | C25 | H25 | 0.0° | 0.3° |
| C25 | C11 | C8 | N2 | 179.9° | 179.9° |
| C25 | C11 | C8 | H8 | 179.6° | 180.0° |
| C25 | C11 | N2 | C13 | 0.4° | 146.5° |
| C25 | C11 | N2 | HN2 | 124.9° | 33.5° |
| H25 | C25 | C11 | C8 | 179.9° | 180.0° |
| H25 | C25 | C11 | N2 | 0.0° | 0.0° |
| C8 | C11 | N2 | C13 | 179.7° | 33.4° |
| C8 | C11 | N2 | HN2 | 55.0° | 146.6° |
| N2 | C11 | C8 | H8 | 0.3° | 0.1° |
| C11 | N2 | C13 | HN2 | 125.3° | 180.0° |
| C11 | N2 | C13 | C29 | 179.9° | 174.3° |
| C11 | N2 | C13 | N5 | 0.5° | 5.4° |
| N2 | C13 | C29 | N5 | 179.5° | 179.7° |
| N2 | C13 | C29 | N4 | 179.7° | 180.0° |
| N2 | C13 | C29 | H29 | 0.3° | 0.0° |
| N2 | C13 | N5 | C32 | 177.6° | 179.8° |
| HN2 | N2 | C13 | C29 | 54.8° | 5.7° |
| HN2 | N2 | C13 | N5 | 125.8° | 174.6° |
| C13 | C29 | N4 | H29 | 180.0° | 180.0° |
| C13 | C29 | N4 | C31 | 1.6° | 0.0° |
| C29 | C13 | N5 | C32 | 1.8° | 0.5° |
| N5 | C13 | C29 | N4 | 0.2° | 0.3° |
| N5 | C13 | C29 | H29 | 179.8° | 179.7° |
| C13 | N5 | C32 | C31 | 2.5° | 0.5° |
| C13 | N5 | C32 | C17 | 178.0° | 179.7° |
| C29 | N4 | C31 | C32 | 0.9° | 0.0° |
| C29 | N4 | C31 | C7 | 177.6° | 180.0° |
| H29 | C29 | N4 | C31 | 178.4° | 180.0° |
| N4 | C31 | C32 | N5 | 1.1° | 0.3° |
| N4 | C31 | C32 | C7 | 178.5° | 180.0° |
| N4 | C31 | C32 | C17 | 179.3° | 180.0° |
| N4 | C31 | C7 | C18 | 179.3° | 180.0° |
| N4 | C31 | C7 | H7 | 0.7° | 0.0° |
| N5 | C32 | C31 | C17 | 179.6° | 179.8° |
| N5 | C32 | C31 | C7 | 179.6° | 179.8° |
| N5 | C32 | C17 | C30 | 180.0° | 179.7° |
| N5 | C32 | C17 | H17 | 0.0° | 0.3° |
| C31 | C32 | C17 | C30 | 0.4° | 0.1° |
| C31 | C32 | C17 | H17 | 179.5° | 180.0° |
| C32 | C31 | C7 | C18 | 0.9° | 0.0° |
| C32 | C31 | C7 | H7 | 179.2° | 180.0° |
| C17 | C32 | C31 | C7 | 0.8° | 0.0° |
| C32 | C17 | C30 | H17 | 180.0° | 180.0° |
| C32 | C17 | C30 | C18 | 0.1° | 0.1° |
| C32 | C17 | C30 | H30 | 179.9° | 180.0° |
| C31 | C7 | C18 | C30 | 0.5° | 0.0° |
| C31 | C7 | C18 | H7 | 180.0° | 180.0° |
| C31 | C7 | C18 | H18 | 179.5° | 179.9° |
| C17 | C30 | C18 | H30 | 180.0° | 179.9° |
| C17 | C30 | C18 | C7 | 0.1° | 0.1° |
| C17 | C30 | C18 | H18 | 179.9° | 180.0° |
| H17 | C17 | C30 | C18 | 179.9° | 179.9° |
| H17 | C17 | C30 | H30 | 0.1° | 0.1° |
| C30 | C18 | C7 | H18 | 180.0° | 179.9° |
| C30 | C18 | C7 | H7 | 179.5° | 180.0° |
| H30 | C30 | C18 | C7 | 179.9° | 179.9° |
| H30 | C30 | C18 | H18 | 0.1° | 0.1° |
| H18 | C18 | C7 | H7 | 0.5° | 0.0° |
