64W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| N14 | C12 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.35Å | 1.44Å | |
| N11 | C06 | sing | 1.40Å | 1.45Å | |
| C12 | O13 | doub | 1.22Å | 1.19Å | |
| C06 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.78Å | |
| N01 | S02 | sing | 1.66Å | 1.64Å | |
| O03 | S02 | doub | 1.42Å | 1.45Å | |
| S02 | O04 | doub | 1.42Å | 1.46Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N14 | C12 | 121.1° | 120.0° |
| N14 | C15 | H151 | 109.5° | 109.5° |
| N14 | C15 | H153 | 109.5° | 109.5° |
| N14 | C15 | H152 | 109.5° | 109.4° |
| C15 | N14 | H141 | 119.4° | 120.0° |
| N14 | C12 | N11 | 114.5° | 120.0° |
| N14 | C12 | O13 | 123.4° | 120.0° |
| C12 | N14 | H141 | 119.4° | 120.0° |
| C12 | N11 | C06 | 123.1° | 120.0° |
| N11 | C12 | O13 | 122.1° | 120.0° |
| C12 | N11 | H111 | 118.5° | 120.0° |
| N11 | C06 | C10 | 123.9° | 120.0° |
| N11 | C06 | C07 | 116.1° | 120.0° |
| C06 | N11 | H111 | 118.5° | 120.0° |
| C10 | C06 | C07 | 120.0° | 119.9° |
| C06 | C10 | C09 | 119.9° | 119.9° |
| C06 | C10 | H101 | 120.1° | 120.1° |
| C06 | C07 | C08 | 120.3° | 119.9° |
| C06 | C07 | H071 | 119.9° | 120.1° |
| C10 | C09 | C05 | 120.5° | 120.1° |
| C09 | C10 | H101 | 120.0° | 120.0° |
| C10 | C09 | H091 | 119.8° | 120.0° |
| C07 | C08 | C05 | 120.0° | 120.1° |
| C08 | C07 | H071 | 119.9° | 120.0° |
| C07 | C08 | H081 | 120.0° | 119.9° |
| C09 | C05 | C08 | 119.3° | 120.1° |
| C09 | C05 | S02 | 120.8° | 119.9° |
| C05 | C09 | H091 | 119.8° | 120.0° |
| C08 | C05 | S02 | 119.9° | 120.0° |
| C05 | C08 | H081 | 120.0° | 120.0° |
| C05 | S02 | N01 | 106.8° | 107.2° |
| C05 | S02 | O03 | 105.5° | 106.4° |
| C05 | S02 | O04 | 104.9° | 106.4° |
| N01 | S02 | O03 | 113.1° | 106.4° |
| N01 | S02 | O04 | 109.6° | 106.4° |
| S02 | N01 | H011 | 109.5° | 119.9° |
| S02 | N01 | H012 | 109.4° | 120.0° |
| O03 | S02 | O04 | 116.2° | 123.2° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.4° | 109.5° |
| H011 | N01 | H012 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N14 | C12 | H141 | 180.0° | 180.0° |
| C15 | N14 | C12 | N11 | 179.9° | 180.0° |
| C15 | N14 | C12 | O13 | 0.4° | 0.0° |
| N14 | C15 | H151 | H153 | 120.0° | 120.0° |
| N14 | C15 | H151 | H152 | 120.0° | 120.0° |
| N14 | C15 | H153 | H152 | 120.0° | 120.0° |
| N14 | C12 | N11 | O13 | 179.7° | 179.9° |
| N14 | C12 | N11 | C06 | 179.9° | 174.7° |
| C12 | N14 | C15 | H151 | 180.0° | 180.0° |
| C12 | N14 | C15 | H153 | 60.0° | 60.0° |
| C12 | N14 | C15 | H152 | 60.0° | 60.0° |
| N14 | C12 | N11 | H111 | 0.1° | 5.2° |
| C12 | N11 | C06 | H111 | 180.0° | 179.9° |
| C12 | N11 | C06 | C10 | 34.6° | 33.2° |
| C12 | N11 | C06 | C07 | 146.0° | 146.7° |
| N11 | C12 | N14 | H141 | 0.1° | 0.1° |
| C06 | N11 | C12 | O13 | 0.2° | 5.4° |
| N11 | C06 | C10 | C07 | 179.4° | 179.9° |
| N11 | C06 | C10 | C09 | 179.2° | 180.0° |
| N11 | C06 | C07 | C08 | 179.4° | 180.0° |
| N11 | C06 | C10 | H101 | 0.8° | 0.2° |
| N11 | C06 | C07 | H071 | 0.7° | 0.1° |
| O13 | C12 | N11 | H111 | 179.8° | 174.7° |
| O13 | C12 | N14 | H141 | 179.6° | 180.0° |
| C06 | C10 | C09 | H101 | 180.0° | 179.8° |
| C10 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C10 | C09 | C05 | 0.1° | 0.1° |
| C10 | C06 | C07 | H071 | 179.9° | 180.0° |
| C06 | C10 | C09 | H091 | 179.9° | 179.8° |
| C10 | C06 | N11 | H111 | 145.4° | 146.7° |
| C07 | C06 | C10 | C09 | 0.2° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C05 | 0.1° | 0.1° |
| C07 | C06 | C10 | H101 | 179.8° | 179.8° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C06 | N11 | H111 | 34.1° | 33.4° |
| C10 | C09 | C05 | H091 | 180.0° | 179.7° |
| C10 | C09 | C05 | C08 | 0.1° | 0.1° |
| C10 | C09 | C05 | S02 | 178.7° | 180.0° |
| C07 | C08 | C05 | C09 | 0.2° | 0.1° |
| C07 | C08 | C05 | H081 | 180.0° | 180.0° |
| C07 | C08 | C05 | S02 | 178.8° | 180.0° |
| C09 | C05 | C08 | S02 | 178.6° | 179.9° |
| C09 | C05 | S02 | N01 | 44.2° | 90.1° |
| C09 | C05 | S02 | O03 | 164.7° | 23.5° |
| C09 | C05 | S02 | O04 | 72.1° | 156.5° |
| C05 | C09 | C10 | H101 | 179.9° | 179.7° |
| C09 | C05 | C08 | H081 | 179.8° | 180.0° |
| C08 | C05 | S02 | N01 | 137.2° | 90.0° |
| C08 | C05 | S02 | O03 | 16.7° | 156.4° |
| C08 | C05 | S02 | O04 | 106.5° | 23.5° |
| C05 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C05 | C09 | H091 | 179.9° | 179.8° |
| C05 | S02 | N01 | O03 | 115.6° | 113.6° |
| C05 | S02 | N01 | O04 | 113.1° | 113.5° |
| C05 | S02 | O03 | O04 | 115.6° | 122.9° |
| S02 | C05 | C08 | H081 | 1.2° | 0.0° |
| S02 | C05 | C09 | H091 | 1.3° | 0.3° |
| C05 | S02 | N01 | H011 | 180.0° | 150.0° |
| C05 | S02 | N01 | H012 | 60.0° | 30.0° |
| N01 | S02 | O03 | O04 | 128.0° | 122.9° |
| S02 | N01 | H011 | H012 | 120.0° | 180.0° |
| O03 | S02 | N01 | H011 | 64.4° | 36.5° |
| O03 | S02 | N01 | H012 | 55.6° | 143.5° |
| O04 | S02 | N01 | H011 | 67.0° | 96.5° |
| O04 | S02 | N01 | H012 | 173.1° | 83.5° |
| H101 | C10 | C09 | H091 | 0.1° | 0.1° |
| H151 | C15 | H153 | H152 | 120.0° | 120.0° |
| H151 | C15 | N14 | H141 | 0.0° | 0.0° |
| H153 | C15 | N14 | H141 | 120.0° | 120.0° |
| H152 | C15 | N14 | H141 | 120.0° | 120.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
