OPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.51Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | O9 | sing | 1.36Å | 1.35Å | |
| C10 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.49Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.12Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C18 | C4 | sing | 1.53Å | 1.54Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| N2 | C3 | sing | 1.35Å | 1.32Å | |
| N2 | N1 | sing | 1.39Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | O3 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| C5 | O5 | doub | 1.21Å | 1.22Å | |
| O9 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.7° | 120.1° |
| C17 | C16 | H16 | 120.8° | 120.0° |
| C16 | C17 | C12 | 120.0° | 119.9° |
| C16 | C17 | H17 | 120.1° | 120.1° |
| C15 | C16 | H16 | 118.4° | 120.0° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C16 | C15 | H15 | 120.7° | 119.9° |
| C12 | C17 | H17 | 119.8° | 120.0° |
| C17 | C12 | C13 | 116.7° | 119.8° |
| C17 | C12 | N2 | 125.5° | 120.1° |
| C13 | C12 | N2 | 117.8° | 120.1° |
| C12 | C13 | C14 | 122.0° | 119.9° |
| C12 | C13 | H13 | 120.7° | 120.0° |
| C12 | N2 | C3 | 125.3° | 124.2° |
| C12 | N2 | N1 | 126.6° | 124.2° |
| C14 | C13 | H13 | 117.4° | 120.1° |
| C13 | C14 | C15 | 120.9° | 120.1° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C14 | C15 | H15 | 119.5° | 119.9° |
| C9 | C8 | C7 | 120.7° | 120.1° |
| C9 | C8 | H8 | 119.5° | 119.9° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C9 | O9 | 117.6° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C8 | C7 | C6 | 122.2° | 120.0° |
| C8 | C7 | H7 | 117.8° | 120.1° |
| C10 | C9 | O9 | 121.6° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.0° |
| C9 | C10 | H10 | 120.2° | 119.9° |
| C9 | O9 | H9 | 117.6° | 106.9° |
| C11 | C10 | H10 | 120.6° | 120.0° |
| C10 | C11 | C6 | 119.0° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C6 | C11 | H11 | 121.1° | 120.0° |
| C11 | C6 | C7 | 118.1° | 120.0° |
| C11 | C6 | N1 | 126.2° | 120.0° |
| C7 | C6 | N1 | 115.7° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C6 | N1 | N2 | 124.6° | 124.1° |
| C6 | N1 | C5 | 124.6° | 124.2° |
| C20 | C21 | H211 | 112.8° | 109.5° |
| C20 | C21 | H212 | 107.8° | 109.5° |
| C20 | C21 | H213 | 112.9° | 109.5° |
| C21 | C20 | C19 | 107.8° | 109.4° |
| C21 | C20 | H201 | 112.9° | 109.5° |
| C21 | C20 | H202 | 112.8° | 109.5° |
| H211 | C21 | H212 | 112.8° | 109.5° |
| H211 | C21 | H213 | 97.6° | 109.4° |
| H212 | C21 | H213 | 112.8° | 109.5° |
| C19 | C20 | H201 | 112.8° | 109.5° |
| C19 | C20 | H202 | 112.8° | 109.4° |
| C20 | C19 | C18 | 106.2° | 109.5° |
| C20 | C19 | H191 | 113.4° | 109.5° |
| C20 | C19 | H192 | 113.4° | 109.5° |
| H201 | C20 | H202 | 97.6° | 109.5° |
| C18 | C19 | H191 | 113.4° | 109.4° |
| C18 | C19 | H192 | 113.4° | 109.4° |
| C19 | C18 | C4 | 120.8° | 109.5° |
| C19 | C18 | H181 | 108.2° | 109.5° |
| C19 | C18 | H182 | 108.2° | 109.5° |
| H191 | C19 | H192 | 97.0° | 109.5° |
| C4 | C18 | H181 | 108.2° | 109.5° |
| C4 | C18 | H182 | 108.2° | 109.5° |
| C18 | C4 | C3 | 99.7° | 110.5° |
| C18 | C4 | C5 | 113.7° | 110.5° |
| C18 | C4 | H4 | 110.5° | 110.5° |
| H181 | C18 | H182 | 101.7° | 109.4° |
| C3 | N2 | N1 | 107.9° | 111.6° |
| N2 | C3 | C4 | 111.8° | 106.4° |
| N2 | C3 | O3 | 126.7° | 126.8° |
| N2 | N1 | C5 | 109.5° | 111.7° |
| C4 | C3 | O3 | 121.5° | 126.8° |
| C3 | C4 | C5 | 100.3° | 103.9° |
| C3 | C4 | H4 | 122.2° | 110.5° |
| C5 | C4 | H4 | 110.1° | 110.7° |
| C4 | C5 | N1 | 110.6° | 106.3° |
| C4 | C5 | O5 | 121.2° | 126.8° |
| N1 | C5 | O5 | 128.2° | 126.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C12 | H17 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.1° | 0.3° |
| C16 | C17 | C12 | N2 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C15 | C16 | C17 | C12 | 0.0° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.5° | 0.3° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.5° | 179.9° |
| H16 | C16 | C17 | C12 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| H16 | C16 | C15 | C14 | 179.8° | 180.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.0° |
| C17 | C12 | C13 | N2 | 179.7° | 179.8° |
| C17 | C12 | C13 | C14 | 0.4° | 0.6° |
| C17 | C12 | C13 | H13 | 179.6° | 180.0° |
| C17 | C12 | N2 | C3 | 46.5° | 49.2° |
| C17 | C12 | N2 | N1 | 140.7° | 130.7° |
| H17 | C17 | C12 | C13 | 179.9° | 179.8° |
| H17 | C17 | C12 | N2 | 0.2° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 0.6° | 0.6° |
| C12 | C13 | C14 | H14 | 179.4° | 179.8° |
| C13 | C12 | N2 | C3 | 133.1° | 130.6° |
| C13 | C12 | N2 | N1 | 39.7° | 49.5° |
| N2 | C12 | C13 | C14 | 179.9° | 179.7° |
| N2 | C12 | C13 | H13 | 0.1° | 0.2° |
| C12 | N2 | N1 | C6 | 6.7° | 0.0° |
| C12 | N2 | C3 | N1 | 173.9° | 179.9° |
| C12 | N2 | C3 | C4 | 172.2° | 179.9° |
| C12 | N2 | C3 | O3 | 4.1° | 0.1° |
| C12 | N2 | N1 | C5 | 173.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.5° | 179.7° |
| H13 | C13 | C14 | C15 | 179.4° | 179.9° |
| H13 | C13 | C14 | H14 | 0.6° | 0.3° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 179.6° |
| C8 | C9 | C10 | O9 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.6° |
| C9 | C8 | C7 | H7 | 179.6° | 179.9° |
| C8 | C9 | O9 | H9 | 180.0° | 90.1° |
| C7 | C8 | C9 | C10 | 0.5° | 0.3° |
| C7 | C8 | C9 | O9 | 179.6° | 179.7° |
| C8 | C7 | C6 | C11 | 0.1° | 0.6° |
| C8 | C7 | C6 | H7 | 180.0° | 179.5° |
| C8 | C7 | C6 | N1 | 177.8° | 179.7° |
| H8 | C8 | C9 | C10 | 179.5° | 179.9° |
| H8 | C8 | C9 | O9 | 0.3° | 0.1° |
| H8 | C8 | C7 | C6 | 179.7° | 179.8° |
| H8 | C8 | C7 | H7 | 0.3° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | O9 | H9 | 0.1° | 90.0° |
| O9 | C9 | C10 | C11 | 179.7° | 180.0° |
| O9 | C9 | C10 | H10 | 0.3° | 0.0° |
| C10 | C11 | C6 | H11 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.3° |
| C10 | C11 | C6 | N1 | 177.5° | 180.0° |
| H10 | C10 | C11 | C6 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| C11 | C6 | C7 | N1 | 177.7° | 179.7° |
| C11 | C6 | C7 | H7 | 179.9° | 179.9° |
| C11 | C6 | N1 | N2 | 77.3° | 130.8° |
| C11 | C6 | N1 | C5 | 117.6° | 49.2° |
| H11 | C11 | C6 | C7 | 179.9° | 179.7° |
| H11 | C11 | C6 | N1 | 2.5° | 0.0° |
| C7 | C6 | N1 | N2 | 100.2° | 49.6° |
| C7 | C6 | N1 | C5 | 64.9° | 130.4° |
| N1 | C6 | C7 | H7 | 2.2° | 0.3° |
| C6 | N1 | N2 | C3 | 167.1° | 179.9° |
| C6 | N1 | N2 | C5 | 167.1° | 180.0° |
| C6 | N1 | C5 | C4 | 165.3° | 179.9° |
| C6 | N1 | C5 | O5 | 12.3° | 0.1° |
| C20 | C21 | H211 | H212 | 122.5° | 120.0° |
| C20 | C21 | H211 | H213 | 118.8° | 120.0° |
| C20 | C21 | H212 | H213 | 125.3° | 120.0° |
| C21 | C20 | C19 | H201 | 125.3° | 120.0° |
| C21 | C20 | C19 | H202 | 125.3° | 120.0° |
| C21 | C20 | H201 | H202 | 118.8° | 120.1° |
| C21 | C20 | C19 | C18 | 178.1° | 180.0° |
| C21 | C20 | C19 | H191 | 56.6° | 60.0° |
| C21 | C20 | C19 | H192 | 52.9° | 60.0° |
| H211 | C21 | H212 | H213 | 109.4° | 119.9° |
| H211 | C21 | C20 | C19 | 54.7° | 179.9° |
| H211 | C21 | C20 | H201 | 70.5° | 60.1° |
| H211 | C21 | C20 | H202 | 180.0° | 60.0° |
| H212 | C21 | C20 | C19 | 180.0° | 60.0° |
| H212 | C21 | C20 | H201 | 54.8° | 60.0° |
| H212 | C21 | C20 | H202 | 54.7° | 180.0° |
| H213 | C21 | C20 | C19 | 54.7° | 60.0° |
| H213 | C21 | C20 | H201 | 180.0° | 180.0° |
| H213 | C21 | C20 | H202 | 70.5° | 59.9° |
| C19 | C20 | H201 | H202 | 118.7° | 120.0° |
| C20 | C19 | C18 | H191 | 125.3° | 120.0° |
| C20 | C19 | C18 | H192 | 125.3° | 120.0° |
| C20 | C19 | H191 | H192 | 119.4° | 120.1° |
| C20 | C19 | C18 | C4 | 165.7° | 180.0° |
| C20 | C19 | C18 | H181 | 40.5° | 60.0° |
| C20 | C19 | C18 | H182 | 69.0° | 59.9° |
| H201 | C20 | C19 | C18 | 52.9° | 60.0° |
| H201 | C20 | C19 | H191 | 178.1° | 180.0° |
| H201 | C20 | C19 | H192 | 72.4° | 60.0° |
| H202 | C20 | C19 | C18 | 56.6° | 60.0° |
| H202 | C20 | C19 | H191 | 68.7° | 60.0° |
| H202 | C20 | C19 | H192 | 178.1° | 180.0° |
| C18 | C19 | H191 | H192 | 119.4° | 119.9° |
| C19 | C18 | C4 | H181 | 125.3° | 120.0° |
| C19 | C18 | C4 | H182 | 125.3° | 120.0° |
| C19 | C18 | H181 | H182 | 113.8° | 120.0° |
| C19 | C18 | C4 | C3 | 179.5° | 61.5° |
| C19 | C18 | C4 | C5 | 73.7° | 176.0° |
| C19 | C18 | C4 | H4 | 50.6° | 61.2° |
| H191 | C19 | C18 | C4 | 69.0° | 60.0° |
| H191 | C19 | C18 | H181 | 165.7° | 180.0° |
| H191 | C19 | C18 | H182 | 56.3° | 60.1° |
| H192 | C19 | C18 | C4 | 40.5° | 60.0° |
| H192 | C19 | C18 | H181 | 84.8° | 60.0° |
| H192 | C19 | C18 | H182 | 165.7° | 180.0° |
| C4 | C18 | H181 | H182 | 113.8° | 120.0° |
| C18 | C4 | C3 | N2 | 113.9° | 118.6° |
| C18 | C4 | C3 | C5 | 116.4° | 118.6° |
| C18 | C4 | C3 | H4 | 121.8° | 122.6° |
| C18 | C4 | C3 | O3 | 62.6° | 61.3° |
| C18 | C4 | C5 | H4 | 124.6° | 122.7° |
| C18 | C4 | C5 | N1 | 102.9° | 118.7° |
| C18 | C4 | C5 | O5 | 74.9° | 61.3° |
| H181 | C18 | C4 | C3 | 54.2° | 58.5° |
| H181 | C18 | C4 | C5 | 51.6° | 56.0° |
| H181 | C18 | C4 | H4 | 175.9° | 178.8° |
| H182 | C18 | C4 | C3 | 55.2° | 178.5° |
| H182 | C18 | C4 | C5 | 161.0° | 64.0° |
| H182 | C18 | C4 | H4 | 74.6° | 58.8° |
| N2 | C3 | C4 | O3 | 176.5° | 179.9° |
| N2 | C3 | C4 | C5 | 2.5° | 0.0° |
| N2 | C3 | C4 | H4 | 124.3° | 118.8° |
| C3 | N2 | N1 | C5 | 0.0° | 0.1° |
| N1 | N2 | C3 | C4 | 1.7° | 0.0° |
| N1 | N2 | C3 | O3 | 178.0° | 179.9° |
| N2 | N1 | C5 | C4 | 1.7° | 0.1° |
| N2 | N1 | C5 | O5 | 179.3° | 179.9° |
| C3 | C4 | C5 | H4 | 130.0° | 118.7° |
| C3 | C4 | C5 | N1 | 2.5° | 0.0° |
| C3 | C4 | C5 | O5 | 179.7° | 180.0° |
| O3 | C3 | C4 | C5 | 179.1° | 179.9° |
| O3 | C3 | C4 | H4 | 59.2° | 61.3° |
| C4 | C5 | N1 | O5 | 177.6° | 180.0° |
| H4 | C4 | C5 | N1 | 132.5° | 118.7° |
| H4 | C4 | C5 | O5 | 49.7° | 61.3° |
