A1C3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.22Å | 1.19Å | |
| N20 | C18 | sing | 1.35Å | 1.45Å | |
| C18 | C01 | sing | 1.48Å | 1.52Å | |
| C01 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| BR1 | C07 | sing | 1.89Å | 1.96Å | |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C07 | sing | 1.46Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | S09 | sing | 1.76Å | 1.73Å | Aromatic |
| C07 | C08 | doub | 1.32Å | 1.38Å | Aromatic |
| F15 | C10 | sing | 1.40Å | 1.36Å | |
| C08 | S09 | sing | 1.75Å | 1.72Å | Aromatic |
| C08 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | F16 | sing | 1.40Å | 1.36Å | |
| C10 | P11 | sing | 1.82Å | 1.84Å | |
| O13 | P11 | doub | 1.48Å | 1.49Å | |
| P11 | O14 | sing | 1.61Å | 1.51Å | |
| P11 | O12 | sing | 1.61Å | 1.50Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| O12 | H4 | sing | 0.97Å | 0.95Å | |
| O14 | H5 | sing | 0.97Å | 0.95Å | |
| N20 | H6 | sing | 0.97Å | 1.00Å | |
| N20 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | N20 | 121.6° | 120.0° |
| O19 | C18 | C01 | 119.2° | 120.0° |
| N20 | C18 | C01 | 119.2° | 120.0° |
| C18 | N20 | H6 | 120.0° | 120.0° |
| C18 | N20 | H7 | 120.0° | 120.0° |
| C18 | C01 | C06 | 119.3° | 119.9° |
| C18 | C01 | C02 | 119.4° | 120.0° |
| C06 | C01 | C02 | 121.2° | 120.1° |
| C01 | C06 | C05 | 119.7° | 120.1° |
| C01 | C06 | H3 | 120.1° | 119.9° |
| C01 | C02 | C03 | 119.1° | 120.2° |
| C01 | C02 | H1 | 120.5° | 119.9° |
| C06 | C05 | C04 | 119.1° | 119.0° |
| C06 | C05 | C07 | 124.8° | 129.3° |
| C05 | C06 | H3 | 120.2° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.7° |
| C03 | C02 | H1 | 120.5° | 119.9° |
| C02 | C03 | H2 | 120.1° | 119.7° |
| BR1 | C07 | C05 | 124.4° | 122.6° |
| BR1 | C07 | C08 | 121.0° | 122.6° |
| C04 | C05 | C07 | 116.0° | 111.8° |
| C05 | C04 | C03 | 120.8° | 120.0° |
| C05 | C04 | S09 | 105.6° | 109.6° |
| C05 | C07 | C08 | 114.6° | 114.9° |
| C03 | C04 | S09 | 133.5° | 130.4° |
| C04 | C03 | H2 | 120.1° | 119.6° |
| C04 | S09 | C08 | 97.2° | 92.2° |
| C07 | C08 | S09 | 106.5° | 111.5° |
| C07 | C08 | C10 | 126.7° | 124.2° |
| F15 | C10 | C08 | 110.8° | 109.5° |
| F15 | C10 | F16 | 107.1° | 109.5° |
| F15 | C10 | P11 | 111.8° | 109.5° |
| S09 | C08 | C10 | 125.3° | 124.3° |
| C08 | C10 | F16 | 106.2° | 109.5° |
| C08 | C10 | P11 | 115.0° | 109.5° |
| F16 | C10 | P11 | 105.4° | 109.5° |
| C10 | P11 | O13 | 108.8° | 109.5° |
| C10 | P11 | O14 | 107.2° | 109.5° |
| C10 | P11 | O12 | 106.6° | 109.4° |
| O13 | P11 | O14 | 113.6° | 109.5° |
| O13 | P11 | O12 | 111.1° | 109.5° |
| O14 | P11 | O12 | 109.3° | 109.5° |
| P11 | O14 | H5 | 109.5° | 114.0° |
| P11 | O12 | H4 | 109.5° | 114.0° |
| H6 | N20 | H7 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | N20 | C01 | 177.8° | 180.0° |
| O19 | C18 | C01 | C06 | 18.1° | 0.0° |
| O19 | C18 | C01 | C02 | 159.6° | 179.8° |
| O19 | C18 | N20 | H6 | 0.0° | 180.0° |
| O19 | C18 | N20 | H7 | 180.0° | 0.0° |
| N20 | C18 | C01 | C06 | 164.1° | 180.0° |
| N20 | C18 | C01 | C02 | 18.2° | 0.3° |
| C18 | N20 | H6 | H7 | 180.0° | 180.0° |
| C18 | C01 | C06 | C02 | 177.7° | 179.8° |
| C18 | C01 | C06 | C05 | 177.4° | 179.7° |
| C18 | C01 | C02 | C03 | 173.9° | 179.7° |
| C18 | C01 | C02 | H1 | 6.1° | 0.2° |
| C18 | C01 | C06 | H3 | 2.6° | 0.2° |
| C01 | C18 | N20 | H6 | 177.8° | 0.0° |
| C01 | C18 | N20 | H7 | 2.2° | 180.0° |
| C01 | C06 | C05 | H3 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 3.8° | 0.1° |
| C01 | C06 | C05 | C04 | 2.4° | 0.0° |
| C01 | C06 | C05 | C07 | 179.8° | 180.0° |
| C06 | C01 | C02 | H1 | 176.2° | 180.0° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 4.6° | 0.1° |
| C01 | C02 | C03 | H2 | 175.4° | 180.0° |
| C02 | C01 | C06 | H3 | 179.7° | 180.0° |
| C06 | C05 | C07 | BR1 | 2.1° | 0.0° |
| C06 | C05 | C04 | C07 | 177.7° | 180.0° |
| C06 | C05 | C04 | C03 | 1.6° | 0.0° |
| C06 | C05 | C04 | S09 | 179.7° | 180.0° |
| C06 | C05 | C07 | C08 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 1.9° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | S09 | 175.6° | 180.0° |
| BR1 | C07 | C05 | C04 | 179.7° | 180.0° |
| BR1 | C07 | C05 | C08 | 178.4° | 180.0° |
| BR1 | C07 | C08 | S09 | 178.6° | 180.0° |
| BR1 | C07 | C08 | C10 | 15.1° | 0.0° |
| C05 | C04 | C03 | S09 | 177.5° | 180.0° |
| C04 | C05 | C07 | C08 | 1.9° | 0.0° |
| C05 | C04 | S09 | C08 | 2.1° | 0.0° |
| C05 | C04 | C03 | H2 | 178.1° | 179.9° |
| C04 | C05 | C06 | H3 | 177.6° | 179.9° |
| C07 | C05 | C04 | C03 | 179.3° | 180.0° |
| C07 | C05 | C04 | S09 | 2.6° | 0.0° |
| C05 | C07 | C08 | S09 | 0.1° | 0.0° |
| C05 | C07 | C08 | C10 | 166.5° | 180.0° |
| C07 | C05 | C06 | H3 | 0.2° | 0.1° |
| C03 | C04 | S09 | C08 | 180.0° | 180.0° |
| C04 | C03 | C02 | H1 | 175.4° | 180.0° |
| C04 | S09 | C08 | C07 | 1.2° | 0.0° |
| C04 | S09 | C08 | C10 | 165.4° | 180.0° |
| S09 | C04 | C03 | H2 | 4.4° | 0.1° |
| C07 | C08 | C10 | F15 | 14.2° | 60.0° |
| C07 | C08 | S09 | C10 | 166.6° | 180.0° |
| C07 | C08 | C10 | F16 | 130.2° | 60.0° |
| C07 | C08 | C10 | P11 | 113.6° | 180.0° |
| F15 | C10 | C08 | S09 | 149.6° | 120.0° |
| F15 | C10 | C08 | F16 | 116.0° | 120.0° |
| F15 | C10 | C08 | P11 | 127.9° | 120.0° |
| F15 | C10 | F16 | P11 | 119.2° | 120.1° |
| F15 | C10 | P11 | O13 | 53.7° | 60.0° |
| F15 | C10 | P11 | O14 | 69.5° | 180.0° |
| F15 | C10 | P11 | O12 | 173.5° | 60.0° |
| S09 | C08 | C10 | F16 | 33.6° | 120.0° |
| S09 | C08 | C10 | P11 | 82.5° | 0.0° |
| C08 | C10 | F16 | P11 | 122.4° | 120.0° |
| C08 | C10 | P11 | O13 | 73.7° | 180.0° |
| C08 | C10 | P11 | O14 | 163.1° | 60.0° |
| C08 | C10 | P11 | O12 | 46.1° | 60.0° |
| F16 | C10 | P11 | O13 | 169.7° | 60.0° |
| F16 | C10 | P11 | O14 | 46.5° | 60.0° |
| F16 | C10 | P11 | O12 | 70.4° | 180.0° |
| C10 | P11 | O13 | O14 | 119.3° | 120.0° |
| C10 | P11 | O13 | O12 | 117.0° | 120.0° |
| C10 | P11 | O14 | O12 | 115.2° | 120.0° |
| C10 | P11 | O12 | H4 | 118.4° | 180.0° |
| C10 | P11 | O14 | H5 | 120.2° | 60.0° |
| O13 | P11 | O14 | O12 | 124.6° | 120.0° |
| O13 | P11 | O12 | H4 | 0.0° | 60.0° |
| O13 | P11 | O14 | H5 | 0.0° | 180.0° |
| O14 | P11 | O12 | H4 | 126.0° | 60.0° |
| O12 | P11 | O14 | H5 | 124.6° | 59.9° |
| H1 | C02 | C03 | H2 | 4.6° | 0.1° |
