Obsolete: B7D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.60Å | |
| C01 | N05 | sing | 1.46Å | 1.56Å | |
| C01 | N20 | sing | 1.48Å | 1.53Å | |
| C02 | CL03 | sing | 1.80Å | 1.79Å | |
| C02 | CL04 | sing | 1.80Å | 1.79Å | |
| N05 | C06 | sing | 1.39Å | 1.50Å | |
| C06 | C07 | doub | 1.39Å | 1.43Å | Aromatic |
| C06 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | CL09 | sing | 1.74Å | 1.79Å | |
| C08 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.54Å | |
| C10 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| S11 | N12 | sing | 1.66Å | 1.46Å | |
| S11 | O13 | doub | 1.42Å | 1.41Å | |
| S11 | O14 | doub | 1.42Å | 1.40Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | S17 | sing | 1.77Å | 1.86Å | |
| S17 | O18 | doub | 1.42Å | 1.46Å | |
| S17 | O19 | doub | 1.42Å | 1.47Å | |
| S17 | N20 | sing | 1.67Å | 1.54Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1A | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N05 | 107.7° | 109.6° |
| C02 | C01 | N20 | 107.8° | 109.6° |
| C01 | C02 | CL03 | 109.6° | 109.5° |
| C01 | C02 | CL04 | 109.5° | 109.5° |
| C02 | C01 | H01 | 112.6° | 109.6° |
| C01 | C02 | H02 | 109.3° | 109.5° |
| N05 | C01 | N20 | 112.1° | 108.7° |
| C01 | N05 | C06 | 120.6° | 123.3° |
| N05 | C01 | H01 | 108.3° | 109.6° |
| C01 | N05 | HN05 | 105.9° | 118.3° |
| C01 | N20 | S17 | 119.6° | 115.9° |
| N20 | C01 | H01 | 108.3° | 109.7° |
| C01 | N20 | HN20 | 106.2° | 122.1° |
| CL03 | C02 | CL04 | 109.4° | 109.5° |
| CL03 | C02 | H02 | 109.5° | 109.5° |
| CL04 | C02 | H02 | 109.5° | 109.5° |
| N05 | C06 | C07 | 119.0° | 118.8° |
| N05 | C06 | C16 | 120.2° | 122.1° |
| C06 | N05 | HN05 | 105.9° | 118.4° |
| C07 | C06 | C16 | 119.9° | 119.1° |
| C06 | C07 | C08 | 120.0° | 120.2° |
| C06 | C07 | H07 | 120.0° | 119.9° |
| C06 | C16 | C15 | 120.0° | 120.6° |
| C06 | C16 | S17 | 119.6° | 119.5° |
| C07 | C08 | CL09 | 120.0° | 119.8° |
| C07 | C08 | C10 | 120.0° | 120.3° |
| C08 | C07 | H07 | 120.0° | 119.9° |
| CL09 | C08 | C10 | 120.0° | 119.9° |
| C08 | C10 | S11 | 120.1° | 120.1° |
| C08 | C10 | C15 | 120.0° | 119.8° |
| S11 | C10 | C15 | 119.9° | 120.1° |
| C10 | S11 | N12 | 109.5° | 107.3° |
| C10 | S11 | O13 | 109.5° | 106.4° |
| C10 | S11 | O14 | 109.3° | 106.4° |
| C10 | C15 | C16 | 119.9° | 120.1° |
| C10 | C15 | H15 | 120.0° | 120.0° |
| N12 | S11 | O13 | 109.6° | 106.4° |
| N12 | S11 | O14 | 109.4° | 106.3° |
| S11 | N12 | HN12 | 109.5° | 120.0° |
| S11 | N12 | HN1A | 109.4° | 119.9° |
| O13 | S11 | O14 | 109.5° | 123.2° |
| C15 | C16 | S17 | 120.4° | 119.9° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C16 | S17 | O18 | 109.8° | 106.8° |
| C16 | S17 | O19 | 109.6° | 106.8° |
| C16 | S17 | N20 | 108.8° | 104.8° |
| O18 | S17 | O19 | 109.4° | 123.5° |
| O18 | S17 | N20 | 109.6° | 106.8° |
| O19 | S17 | N20 | 109.6° | 106.9° |
| S17 | N20 | HN20 | 106.2° | 122.1° |
| HN12 | N12 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N05 | N20 | 118.4° | 119.8° |
| C02 | C01 | N05 | H01 | 122.1° | 120.3° |
| C02 | C01 | N20 | H01 | 122.1° | 120.4° |
| C01 | C02 | CL03 | CL04 | 120.1° | 120.0° |
| C01 | C02 | CL03 | H02 | 119.9° | 120.0° |
| C01 | C02 | CL04 | H02 | 119.9° | 120.0° |
| C02 | C01 | N05 | C06 | 163.4° | 69.7° |
| C02 | C01 | N20 | S17 | 169.3° | 61.4° |
| C02 | C01 | N05 | HN05 | 43.4° | 110.2° |
| C02 | C01 | N20 | HN20 | 70.7° | 118.6° |
| N05 | C01 | N20 | H01 | 119.5° | 119.8° |
| N05 | C01 | C02 | CL03 | 179.0° | 175.5° |
| N05 | C01 | C02 | CL04 | 59.0° | 64.5° |
| C01 | N05 | C06 | HN05 | 120.0° | 179.9° |
| C01 | N05 | C06 | C07 | 166.6° | 158.2° |
| C01 | N05 | C06 | C16 | 24.2° | 22.0° |
| N05 | C01 | N20 | S17 | 50.9° | 58.4° |
| N05 | C01 | C02 | H02 | 61.0° | 55.5° |
| N05 | C01 | N20 | HN20 | 170.9° | 121.6° |
| N20 | C01 | C02 | CL03 | 57.9° | 56.3° |
| N20 | C01 | C02 | CL04 | 62.1° | 176.3° |
| N20 | C01 | N05 | C06 | 45.0° | 50.1° |
| C01 | N20 | S17 | C16 | 33.4° | 39.6° |
| C01 | N20 | S17 | O18 | 153.4° | 73.5° |
| C01 | N20 | S17 | O19 | 86.5° | 152.6° |
| C01 | N20 | S17 | HN20 | 120.0° | 179.9° |
| N20 | C01 | C02 | H02 | 177.9° | 63.7° |
| N20 | C01 | N05 | HN05 | 75.0° | 130.0° |
| CL03 | C02 | CL04 | H02 | 120.0° | 120.0° |
| CL03 | C02 | C01 | H01 | 61.6° | 64.2° |
| CL04 | C02 | C01 | H01 | 178.5° | 55.8° |
| N05 | C06 | C07 | C16 | 169.1° | 179.8° |
| N05 | C06 | C07 | C08 | 175.2° | 179.2° |
| N05 | C06 | C16 | C15 | 174.3° | 178.8° |
| N05 | C06 | C16 | S17 | 6.6° | 2.0° |
| C06 | N05 | C01 | H01 | 74.4° | 169.9° |
| N05 | C06 | C07 | H07 | 4.8° | 0.9° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | CL09 | 175.5° | 180.0° |
| C06 | C07 | C08 | C10 | 3.4° | 0.1° |
| C07 | C06 | C16 | C15 | 5.3° | 1.0° |
| C07 | C06 | C16 | S17 | 175.6° | 178.2° |
| C07 | C06 | N05 | HN05 | 73.4° | 21.8° |
| C16 | C06 | C07 | C08 | 6.1° | 0.6° |
| C06 | C16 | C15 | C10 | 1.8° | 0.7° |
| C06 | C16 | C15 | S17 | 179.1° | 179.2° |
| C06 | C16 | S17 | O18 | 130.6° | 102.4° |
| C06 | C16 | S17 | O19 | 109.1° | 123.7° |
| C06 | C16 | S17 | N20 | 10.7° | 10.6° |
| C16 | C06 | N05 | HN05 | 95.8° | 158.0° |
| C16 | C06 | C07 | H07 | 173.9° | 179.3° |
| C06 | C16 | C15 | H15 | 178.2° | 179.3° |
| C07 | C08 | CL09 | C10 | 178.9° | 180.0° |
| C07 | C08 | C10 | S11 | 178.7° | 179.7° |
| C07 | C08 | C10 | C15 | 0.0° | 0.4° |
| CL09 | C08 | C10 | S11 | 0.2° | 0.3° |
| CL09 | C08 | C10 | C15 | 179.0° | 179.6° |
| CL09 | C08 | C07 | H07 | 4.5° | 0.0° |
| C08 | C10 | S11 | C15 | 178.7° | 179.9° |
| C08 | C10 | S11 | N12 | 75.4° | 65.0° |
| C08 | C10 | S11 | O13 | 44.7° | 48.6° |
| C08 | C10 | S11 | O14 | 164.7° | 178.5° |
| C08 | C10 | C15 | C16 | 0.8° | 0.0° |
| C10 | C08 | C07 | H07 | 176.6° | 180.0° |
| C08 | C10 | C15 | H15 | 179.2° | 180.0° |
| C10 | S11 | N12 | O13 | 120.1° | 113.6° |
| C10 | S11 | N12 | O14 | 119.8° | 113.5° |
| C10 | S11 | O13 | O14 | 119.9° | 123.0° |
| S11 | C10 | C15 | C16 | 177.9° | 179.9° |
| C10 | S11 | N12 | HN12 | 180.0° | 150.0° |
| C10 | S11 | N12 | HN1A | 60.0° | 29.9° |
| S11 | C10 | C15 | H15 | 2.1° | 0.1° |
| C15 | C10 | S11 | N12 | 105.8° | 114.9° |
| C15 | C10 | S11 | O13 | 134.0° | 131.5° |
| C15 | C10 | S11 | O14 | 14.1° | 1.4° |
| C10 | C15 | C16 | H15 | 180.0° | 180.0° |
| C10 | C15 | C16 | S17 | 179.1° | 178.5° |
| N12 | S11 | O13 | O14 | 120.1° | 122.9° |
| S11 | N12 | HN12 | HN1A | 120.0° | 179.9° |
| O13 | S11 | N12 | HN12 | 59.9° | 36.4° |
| O13 | S11 | N12 | HN1A | 179.9° | 143.5° |
| O14 | S11 | N12 | HN12 | 60.2° | 96.5° |
| O14 | S11 | N12 | HN1A | 59.8° | 83.6° |
| C15 | C16 | S17 | O18 | 50.2° | 76.8° |
| C15 | C16 | S17 | O19 | 70.0° | 57.0° |
| C15 | C16 | S17 | N20 | 170.2° | 170.2° |
| C16 | S17 | O18 | O19 | 120.4° | 124.1° |
| C16 | S17 | O18 | N20 | 119.4° | 111.6° |
| C16 | S17 | O19 | N20 | 119.3° | 111.7° |
| S17 | C16 | C15 | H15 | 0.9° | 1.5° |
| C16 | S17 | N20 | HN20 | 153.3° | 140.4° |
| O18 | S17 | O19 | N20 | 120.2° | 124.2° |
| O18 | S17 | N20 | HN20 | 86.6° | 106.6° |
| O19 | S17 | N20 | HN20 | 33.5° | 27.3° |
| S17 | N20 | C01 | H01 | 68.6° | 178.2° |
| H01 | C01 | C02 | H02 | 58.4° | 175.8° |
| H01 | C01 | N05 | HN05 | 165.6° | 10.1° |
| H01 | C01 | N20 | HN20 | 51.4° | 1.8° |
