88L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | O05 | sing | 1.36Å | 1.40Å | |
| O04 | P02 | doub | 1.48Å | 1.59Å | |
| O05 | P02 | sing | 1.61Å | 1.59Å | |
| P02 | O03 | sing | 1.61Å | 1.57Å | |
| P02 | O01 | sing | 1.61Å | 1.56Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O03 | H2 | sing | 0.97Å | 0.95Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 110.6° | 109.5° |
| C11 | C10 | H101 | 109.2° | 109.5° |
| C11 | C10 | H102 | 109.2° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C09 | C08 | 119.8° | 120.0° |
| C10 | C09 | C12 | 120.5° | 119.9° |
| C09 | C10 | H101 | 109.2° | 109.4° |
| C09 | C10 | H102 | 109.2° | 109.4° |
| C09 | C08 | C07 | 120.3° | 120.1° |
| C08 | C09 | C12 | 119.7° | 120.1° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C08 | C07 | C06 | 119.8° | 119.9° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| C07 | C08 | H081 | 119.9° | 119.9° |
| C09 | C12 | C13 | 119.7° | 120.1° |
| C09 | C12 | H121 | 120.1° | 120.0° |
| C07 | C06 | C13 | 119.6° | 119.9° |
| C07 | C06 | O05 | 122.3° | 120.1° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C12 | C13 | C06 | 120.9° | 119.9° |
| C13 | C12 | H121 | 120.2° | 119.9° |
| C12 | C13 | H131 | 119.6° | 120.1° |
| C13 | C06 | O05 | 118.0° | 120.0° |
| C06 | C13 | H131 | 119.6° | 120.0° |
| C06 | O05 | P02 | 125.4° | 114.0° |
| O04 | P02 | O05 | 109.2° | 109.5° |
| O04 | P02 | O03 | 110.1° | 109.5° |
| O04 | P02 | O01 | 112.0° | 109.5° |
| O05 | P02 | O03 | 108.6° | 109.4° |
| O05 | P02 | O01 | 104.0° | 109.5° |
| O03 | P02 | O01 | 112.7° | 109.5° |
| P02 | O03 | H2 | 109.5° | 114.0° |
| P02 | O01 | H1 | 109.5° | 114.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H111 | 109.4° | 109.4° |
| H112 | C11 | H111 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H101 | 120.2° | 120.0° |
| C11 | C10 | C09 | H102 | 120.2° | 120.0° |
| C11 | C10 | C09 | C08 | 83.9° | 90.0° |
| C11 | C10 | C09 | C12 | 95.6° | 89.9° |
| C11 | C10 | H101 | H102 | 119.5° | 120.1° |
| C10 | C11 | H113 | H112 | 120.0° | 120.1° |
| C10 | C11 | H113 | H111 | 120.0° | 120.0° |
| C10 | C11 | H112 | H111 | 120.0° | 120.0° |
| C10 | C09 | C08 | C12 | 179.4° | 179.9° |
| C10 | C09 | C08 | C07 | 179.0° | 180.0° |
| C10 | C09 | C12 | C13 | 179.5° | 180.0° |
| C10 | C09 | C08 | H081 | 1.0° | 0.0° |
| C09 | C10 | H101 | H102 | 119.5° | 119.9° |
| C09 | C10 | C11 | H113 | 180.0° | 60.0° |
| C09 | C10 | C11 | H112 | 60.0° | 60.0° |
| C09 | C10 | C11 | H111 | 60.0° | 180.0° |
| C10 | C09 | C12 | H121 | 0.5° | 0.1° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 1.2° | 0.0° |
| C08 | C09 | C12 | C13 | 0.0° | 0.1° |
| C09 | C08 | C07 | H071 | 178.8° | 180.0° |
| C08 | C09 | C10 | H101 | 36.3° | 150.0° |
| C08 | C09 | C10 | H102 | 156.0° | 30.0° |
| C08 | C09 | C12 | H121 | 179.9° | 180.0° |
| C07 | C08 | C09 | C12 | 0.4° | 0.1° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C13 | 1.6° | 0.0° |
| C08 | C07 | C06 | O05 | 179.1° | 179.7° |
| C09 | C12 | C13 | H121 | 180.0° | 179.9° |
| C09 | C12 | C13 | C06 | 0.4° | 0.0° |
| C12 | C09 | C08 | H081 | 179.6° | 179.9° |
| C12 | C09 | C10 | H101 | 144.2° | 30.1° |
| C12 | C09 | C10 | H102 | 24.6° | 150.1° |
| C09 | C12 | C13 | H131 | 179.7° | 179.8° |
| C07 | C06 | C13 | C12 | 1.2° | 0.0° |
| C07 | C06 | C13 | O05 | 177.6° | 179.7° |
| C07 | C06 | O05 | P02 | 61.1° | 89.7° |
| C06 | C07 | C08 | H081 | 178.8° | 180.0° |
| C07 | C06 | C13 | H131 | 178.8° | 179.8° |
| C12 | C13 | C06 | H131 | 180.0° | 179.8° |
| C12 | C13 | C06 | O05 | 178.8° | 179.7° |
| C13 | C06 | O05 | P02 | 121.4° | 90.0° |
| C13 | C06 | C07 | H071 | 178.4° | 180.0° |
| C06 | C13 | C12 | H121 | 179.7° | 180.0° |
| C06 | O05 | P02 | O04 | 68.6° | 55.0° |
| C06 | O05 | P02 | O03 | 51.5° | 175.0° |
| C06 | O05 | P02 | O01 | 171.7° | 65.0° |
| O05 | C06 | C07 | H071 | 0.9° | 0.2° |
| O05 | C06 | C13 | H131 | 1.3° | 0.1° |
| O04 | P02 | O05 | O03 | 120.1° | 120.0° |
| O04 | P02 | O05 | O01 | 119.7° | 120.0° |
| O04 | P02 | O03 | O01 | 125.9° | 120.0° |
| O04 | P02 | O01 | H1 | 0.0° | 180.0° |
| O04 | P02 | O03 | H2 | 0.0° | 60.0° |
| O05 | P02 | O03 | O01 | 114.6° | 120.0° |
| O05 | P02 | O01 | H1 | 117.7° | 60.0° |
| O05 | P02 | O03 | H2 | 119.5° | 180.0° |
| O03 | P02 | O01 | H1 | 124.9° | 60.0° |
| O01 | P02 | O03 | H2 | 125.9° | 60.0° |
| H071 | C07 | C08 | H081 | 1.2° | 0.0° |
| H101 | C10 | C11 | H113 | 59.8° | 180.0° |
| H101 | C10 | C11 | H112 | 60.2° | 59.9° |
| H101 | C10 | C11 | H111 | 179.8° | 60.0° |
| H102 | C10 | C11 | H113 | 59.9° | 59.9° |
| H102 | C10 | C11 | H112 | 179.9° | 180.0° |
| H102 | C10 | C11 | H111 | 60.1° | 60.0° |
| H113 | C11 | H112 | H111 | 120.0° | 119.9° |
| H121 | C12 | C13 | H131 | 0.3° | 0.2° |
