PBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.47Å | 1.50Å | |
| C13 | O13 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.09Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.09Å | |
| C17 | N1' | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.09Å | |
| N1' | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | H103 | 107.7° | 109.5° |
| C11 | C10 | H101 | 110.8° | 109.5° |
| C11 | C10 | H102 | 110.8° | 109.5° |
| C10 | C11 | C12 | 111.3° | 109.5° |
| C10 | C11 | H111 | 109.6° | 109.5° |
| C10 | C11 | H112 | 109.6° | 109.4° |
| H103 | C10 | H101 | 109.1° | 109.4° |
| H103 | C10 | H102 | 109.2° | 109.5° |
| H101 | C10 | H102 | 109.3° | 109.4° |
| C12 | C11 | H111 | 108.5° | 109.5° |
| C12 | C11 | H112 | 108.4° | 109.5° |
| C11 | C12 | C13 | 113.0° | 109.5° |
| C11 | C12 | H121 | 110.8° | 109.5° |
| C11 | C12 | H122 | 110.7° | 109.4° |
| H111 | C11 | H112 | 109.3° | 109.4° |
| C13 | C12 | H121 | 107.0° | 109.5° |
| C13 | C12 | H122 | 107.0° | 109.5° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C12 | C13 | O13 | 121.2° | 119.9° |
| H121 | C12 | H122 | 108.1° | 109.5° |
| C14 | C13 | O13 | 120.1° | 120.0° |
| C13 | C14 | C15 | 118.8° | 120.5° |
| C13 | C14 | C18 | 123.7° | 120.6° |
| C15 | C14 | C18 | 117.5° | 118.8° |
| C14 | C15 | C16 | 119.1° | 118.2° |
| C14 | C15 | H15 | 118.7° | 120.9° |
| C14 | C18 | N1' | 124.1° | 120.5° |
| C14 | C18 | H18 | 120.7° | 119.7° |
| C16 | C15 | H15 | 122.2° | 120.9° |
| C15 | C16 | C17 | 118.4° | 119.3° |
| C15 | C16 | H16 | 121.3° | 120.3° |
| C17 | C16 | H16 | 120.3° | 120.4° |
| C16 | C17 | N1' | 123.7° | 121.1° |
| C16 | C17 | H17 | 120.3° | 119.4° |
| N1' | C17 | H17 | 115.9° | 119.5° |
| C17 | N1' | C18 | 117.1° | 121.9° |
| N1' | C18 | H18 | 115.2° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | H103 | H101 | 120.3° | 120.0° |
| C11 | C10 | H103 | H102 | 120.3° | 120.1° |
| C11 | C10 | H101 | H102 | 122.3° | 120.0° |
| C10 | C11 | C12 | H111 | 120.7° | 120.1° |
| C10 | C11 | C12 | H112 | 120.7° | 120.0° |
| C10 | C11 | H111 | H112 | 120.2° | 119.9° |
| C10 | C11 | C12 | C13 | 158.9° | 180.0° |
| C10 | C11 | C12 | H121 | 81.1° | 59.9° |
| C10 | C11 | C12 | H122 | 38.9° | 60.0° |
| H103 | C10 | H101 | H102 | 119.3° | 120.0° |
| H103 | C10 | C11 | C12 | 130.1° | 180.0° |
| H103 | C10 | C11 | H111 | 10.1° | 59.9° |
| H103 | C10 | C11 | H112 | 109.9° | 60.0° |
| H101 | C10 | C11 | C12 | 110.7° | 60.1° |
| H101 | C10 | C11 | H111 | 129.3° | 60.0° |
| H101 | C10 | C11 | H112 | 9.3° | 179.9° |
| H102 | C10 | C11 | C12 | 10.8° | 59.9° |
| H102 | C10 | C11 | H111 | 109.2° | 180.0° |
| H102 | C10 | C11 | H112 | 130.8° | 60.1° |
| C12 | C11 | H111 | H112 | 118.1° | 120.0° |
| C11 | C12 | C13 | H121 | 122.2° | 120.1° |
| C11 | C12 | C13 | H122 | 122.1° | 119.9° |
| C11 | C12 | H121 | H122 | 121.5° | 119.9° |
| C11 | C12 | C13 | C14 | 179.5° | 180.0° |
| C11 | C12 | C13 | O13 | 0.4° | 0.0° |
| H111 | C11 | C12 | C13 | 38.2° | 59.9° |
| H111 | C11 | C12 | H121 | 158.2° | 180.0° |
| H111 | C11 | C12 | H122 | 81.8° | 60.0° |
| H112 | C11 | C12 | C13 | 80.4° | 60.0° |
| H112 | C11 | C12 | H121 | 39.6° | 60.0° |
| H112 | C11 | C12 | H122 | 159.6° | 180.0° |
| C13 | C12 | H121 | H122 | 114.9° | 120.0° |
| C12 | C13 | C14 | O13 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 178.9° | 180.0° |
| C12 | C13 | C14 | C18 | 1.1° | 0.2° |
| H121 | C12 | C13 | C14 | 57.3° | 59.9° |
| H121 | C12 | C13 | O13 | 122.6° | 120.1° |
| H122 | C12 | C13 | C14 | 58.4° | 60.1° |
| H122 | C12 | C13 | O13 | 121.7° | 119.9° |
| C13 | C14 | C15 | C18 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 0.0° | 0.0° |
| C13 | C14 | C18 | N1' | 180.0° | 179.7° |
| C13 | C14 | C18 | H18 | 0.0° | 0.2° |
| O13 | C13 | C14 | C15 | 1.2° | 0.0° |
| O13 | C13 | C14 | C18 | 178.8° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C18 | N1' | 0.0° | 0.4° |
| C15 | C14 | C18 | H18 | 180.0° | 180.0° |
| C18 | C14 | C15 | C16 | 0.0° | 0.2° |
| C18 | C14 | C15 | H15 | 180.0° | 179.8° |
| C14 | C18 | N1' | C17 | 0.0° | 0.5° |
| C14 | C18 | N1' | H18 | 180.0° | 179.6° |
| C15 | C16 | C17 | H16 | 179.9° | 180.0° |
| C15 | C16 | C17 | N1' | 0.0° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | N1' | H17 | 180.0° | 180.0° |
| C16 | C17 | N1' | C18 | 0.0° | 0.2° |
| H16 | C16 | C17 | N1' | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | N1' | C18 | H18 | 179.9° | 180.0° |
| H17 | C17 | N1' | C18 | 179.9° | 179.7° |
