WXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | N09 | sing | 1.47Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C13 | C18 | sing | 1.53Å | 1.54Å | |
| C13 | S14 | sing | 1.81Å | 1.91Å | |
| C15 | S14 | sing | 1.81Å | 1.81Å | |
| C18 | N09 | sing | 1.47Å | 1.56Å | |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.51Å | 1.57Å | |
| C03 | C04 | doub | 1.34Å | 1.42Å | Aromatic |
| C03 | C07 | sing | 1.46Å | 1.44Å | Aromatic |
| C04 | N05 | sing | 1.37Å | 1.36Å | Aromatic |
| C06 | C07 | doub | 1.41Å | 1.40Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.40Å | Aromatic |
| C06 | N21 | sing | 1.33Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.44Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.45Å | |
| C08 | N19 | doub | 1.33Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.32Å | 1.37Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| O16 | S14 | doub | 1.42Å | 1.47Å | |
| O17 | S14 | doub | 1.42Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N09 | 112.9° | 109.6° |
| C10 | C11 | C12 | 112.2° | 109.3° |
| C11 | C10 | H101 | 108.6° | 109.4° |
| C11 | C10 | H102 | 108.6° | 109.4° |
| C10 | C11 | H111 | 108.8° | 109.5° |
| C10 | C11 | H112 | 108.8° | 109.5° |
| C10 | N09 | C18 | 109.6° | 111.2° |
| C10 | N09 | C08 | 120.8° | 111.0° |
| N09 | C10 | H101 | 108.6° | 109.5° |
| N09 | C10 | H102 | 108.6° | 109.5° |
| C11 | C12 | C13 | 112.3° | 109.2° |
| C12 | C11 | H111 | 108.8° | 109.5° |
| C12 | C11 | H112 | 108.8° | 109.5° |
| C11 | C12 | H121 | 108.8° | 109.6° |
| C11 | C12 | H122 | 108.8° | 109.5° |
| C12 | C13 | C18 | 112.8° | 109.3° |
| C12 | C13 | S14 | 109.0° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C13 | C12 | H122 | 108.8° | 109.5° |
| C12 | C13 | H131 | 110.4° | 109.5° |
| C18 | C13 | S14 | 109.4° | 109.5° |
| C13 | C18 | N09 | 113.9° | 109.6° |
| C18 | C13 | H131 | 109.4° | 109.5° |
| C13 | C18 | H182 | 108.4° | 109.5° |
| C13 | C18 | H181 | 108.4° | 109.5° |
| C13 | S14 | C15 | 109.9° | 102.0° |
| C13 | S14 | O16 | 111.5° | 108.5° |
| C13 | S14 | O17 | 111.5° | 108.6° |
| S14 | C13 | H131 | 105.6° | 109.5° |
| C15 | S14 | O16 | 111.3° | 108.6° |
| C15 | S14 | O17 | 111.2° | 108.6° |
| S14 | C15 | H151 | 109.5° | 109.5° |
| S14 | C15 | H153 | 109.5° | 109.5° |
| S14 | C15 | H152 | 109.4° | 109.5° |
| C18 | N09 | C08 | 121.3° | 111.0° |
| N09 | C18 | H182 | 108.3° | 109.5° |
| N09 | C18 | H181 | 108.4° | 109.5° |
| C01 | C02 | C03 | 112.2° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.8° | 109.5° |
| C01 | C02 | H021 | 108.8° | 109.5° |
| C02 | C03 | C04 | 125.8° | 126.6° |
| C02 | C03 | C07 | 126.3° | 126.6° |
| C03 | C02 | H022 | 108.8° | 109.4° |
| C03 | C02 | H021 | 108.8° | 109.4° |
| C04 | C03 | C07 | 107.9° | 106.8° |
| C03 | C04 | N05 | 107.9° | 109.8° |
| C03 | C04 | H041 | 126.0° | 125.1° |
| C03 | C07 | C06 | 105.6° | 106.1° |
| C03 | C07 | C08 | 136.7° | 135.1° |
| C04 | N05 | C06 | 109.6° | 110.1° |
| N05 | C04 | H041 | 126.0° | 125.1° |
| C04 | N05 | H051 | 125.2° | 125.0° |
| C07 | C06 | N05 | 109.0° | 107.2° |
| C07 | C06 | N21 | 120.0° | 118.5° |
| C06 | C07 | C08 | 117.7° | 118.8° |
| N05 | C06 | N21 | 131.0° | 134.3° |
| C06 | N05 | H051 | 125.2° | 125.0° |
| C06 | N21 | C20 | 119.9° | 120.7° |
| C07 | C08 | N09 | 120.5° | 120.9° |
| C07 | C08 | N19 | 119.0° | 118.3° |
| N09 | C08 | N19 | 120.5° | 120.9° |
| C08 | N19 | C20 | 121.7° | 121.0° |
| N19 | C20 | N21 | 121.7° | 122.7° |
| N19 | C20 | H201 | 119.1° | 118.6° |
| N21 | C20 | H201 | 119.1° | 118.6° |
| O16 | S14 | O17 | 101.1° | 119.2° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.6° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N09 | H101 | 120.5° | 120.0° |
| C11 | C10 | N09 | H102 | 120.5° | 120.0° |
| C10 | C11 | C12 | H111 | 120.4° | 119.9° |
| C10 | C11 | C12 | H112 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 64.6° | 57.6° |
| C11 | C10 | N09 | C18 | 18.1° | 61.7° |
| C11 | C10 | N09 | C08 | 130.5° | 174.2° |
| C11 | C10 | H101 | H102 | 118.4° | 119.9° |
| C10 | C11 | H111 | H112 | 118.8° | 120.2° |
| C10 | C11 | C12 | H121 | 175.0° | 177.5° |
| C10 | C11 | C12 | H122 | 55.9° | 62.2° |
| N09 | C10 | C11 | C12 | 39.5° | 59.2° |
| C10 | N09 | C18 | C13 | 56.0° | 61.7° |
| C10 | N09 | C18 | C08 | 148.4° | 124.1° |
| C10 | N09 | C08 | C07 | 128.2° | 117.5° |
| C10 | N09 | C08 | N19 | 51.8° | 62.5° |
| N09 | C10 | H101 | H102 | 118.4° | 120.0° |
| N09 | C10 | C11 | H111 | 80.9° | 60.7° |
| N09 | C10 | C11 | H112 | 159.9° | 179.1° |
| C10 | N09 | C18 | H182 | 64.7° | 178.2° |
| C10 | N09 | C18 | H181 | 176.6° | 58.3° |
| C11 | C12 | C13 | H121 | 120.4° | 119.9° |
| C11 | C12 | C13 | H122 | 120.4° | 119.8° |
| C11 | C12 | C13 | C18 | 25.6° | 57.6° |
| C11 | C12 | C13 | S14 | 147.3° | 177.6° |
| C12 | C11 | C10 | H101 | 81.0° | 60.9° |
| C12 | C11 | C10 | H102 | 160.0° | 179.2° |
| C12 | C11 | H111 | H112 | 118.7° | 120.1° |
| C11 | C12 | H121 | H122 | 118.7° | 120.2° |
| C11 | C12 | C13 | H131 | 97.1° | 62.3° |
| C12 | C13 | C18 | S14 | 121.5° | 120.0° |
| C12 | C13 | C18 | H131 | 123.3° | 119.9° |
| C12 | C13 | S14 | H131 | 118.6° | 120.0° |
| C12 | C13 | S14 | C15 | 38.5° | 55.0° |
| C12 | C13 | C18 | N09 | 33.8° | 59.2° |
| C12 | C13 | S14 | O16 | 85.4° | 59.5° |
| C12 | C13 | S14 | O17 | 162.4° | 169.5° |
| C13 | C12 | C11 | H111 | 55.9° | 62.3° |
| C13 | C12 | C11 | H112 | 175.0° | 177.5° |
| C13 | C12 | H121 | H122 | 118.7° | 120.1° |
| C12 | C13 | C18 | H182 | 86.8° | 179.2° |
| C12 | C13 | C18 | H181 | 154.5° | 60.9° |
| C18 | C13 | S14 | H131 | 117.7° | 120.1° |
| C18 | C13 | S14 | C15 | 162.3° | 174.8° |
| C13 | C18 | N09 | H182 | 120.7° | 120.1° |
| C13 | C18 | N09 | H181 | 120.6° | 120.0° |
| C13 | C18 | N09 | C08 | 92.5° | 174.2° |
| C18 | C13 | S14 | O16 | 38.3° | 60.3° |
| C18 | C13 | S14 | O17 | 73.8° | 70.7° |
| C18 | C13 | C12 | H121 | 146.0° | 177.5° |
| C18 | C13 | C12 | H122 | 94.8° | 62.2° |
| C13 | C18 | H182 | H181 | 118.0° | 120.0° |
| C13 | S14 | C15 | O16 | 124.1° | 114.5° |
| C13 | S14 | C15 | O17 | 124.0° | 114.5° |
| S14 | C13 | C18 | N09 | 87.7° | 179.1° |
| C13 | S14 | O16 | O17 | 118.6° | 124.9° |
| S14 | C13 | C12 | H121 | 92.3° | 62.5° |
| S14 | C13 | C12 | H122 | 26.9° | 57.8° |
| C13 | S14 | C15 | H151 | 180.0° | 60.0° |
| C13 | S14 | C15 | H153 | 60.0° | 180.0° |
| C13 | S14 | C15 | H152 | 60.0° | 60.0° |
| S14 | C13 | C18 | H182 | 151.7° | 60.8° |
| S14 | C13 | C18 | H181 | 33.0° | 59.1° |
| C15 | S14 | O16 | O17 | 118.2° | 125.0° |
| C15 | S14 | C13 | H131 | 80.1° | 65.1° |
| S14 | C15 | H151 | H153 | 120.0° | 120.0° |
| S14 | C15 | H151 | H152 | 120.0° | 120.0° |
| S14 | C15 | H153 | H152 | 120.0° | 120.0° |
| C18 | N09 | C08 | C07 | 86.8° | 118.3° |
| C18 | N09 | C08 | N19 | 93.2° | 61.7° |
| C18 | N09 | C10 | H101 | 138.6° | 58.3° |
| C18 | N09 | C10 | H102 | 102.4° | 178.3° |
| N09 | C18 | C13 | H131 | 157.1° | 60.7° |
| N09 | C18 | H182 | H181 | 118.0° | 119.9° |
| C01 | C02 | C03 | H022 | 120.4° | 120.0° |
| C01 | C02 | C03 | H021 | 120.4° | 120.0° |
| C01 | C02 | C03 | C04 | 12.7° | 95.5° |
| C01 | C02 | C03 | C07 | 167.3° | 84.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 118.7° | 120.0° |
| C02 | C03 | C04 | C07 | 180.0° | 179.7° |
| C02 | C03 | C04 | N05 | 180.0° | 179.9° |
| C02 | C03 | C07 | C06 | 180.0° | 180.0° |
| C02 | C03 | C07 | C08 | 0.0° | 0.1° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | H022 | H021 | 118.8° | 119.9° |
| C02 | C03 | C04 | H041 | 0.0° | 0.1° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C04 | C03 | C07 | C06 | 0.0° | 0.3° |
| C03 | C04 | N05 | C06 | 0.0° | 0.1° |
| C04 | C03 | C07 | C08 | 179.9° | 179.8° |
| C04 | C03 | C02 | H022 | 107.7° | 144.5° |
| C04 | C03 | C02 | H021 | 133.1° | 24.5° |
| C03 | C04 | N05 | H051 | 180.0° | 180.0° |
| C07 | C03 | C04 | N05 | 0.0° | 0.3° |
| C03 | C07 | C06 | C08 | 179.9° | 179.9° |
| C03 | C07 | C06 | N05 | 0.0° | 0.2° |
| C03 | C07 | C06 | N21 | 180.0° | 180.0° |
| C03 | C07 | C08 | N09 | 0.0° | 0.1° |
| C03 | C07 | C08 | N19 | 180.0° | 179.9° |
| C07 | C03 | C02 | H022 | 72.3° | 35.9° |
| C07 | C03 | C02 | H021 | 46.9° | 155.9° |
| C07 | C03 | C04 | H041 | 180.0° | 179.7° |
| C04 | N05 | C06 | C07 | 0.1° | 0.1° |
| C04 | N05 | C06 | H051 | 180.0° | 179.9° |
| C04 | N05 | C06 | N21 | 180.0° | 179.8° |
| C07 | C06 | N05 | N21 | 179.9° | 179.8° |
| C06 | C07 | C08 | N09 | 180.0° | 180.0° |
| C06 | C07 | C08 | N19 | 0.1° | 0.0° |
| C07 | C06 | N21 | C20 | 0.1° | 0.0° |
| C07 | C06 | N05 | H051 | 180.0° | 179.9° |
| N05 | C06 | C07 | C08 | 180.0° | 179.9° |
| N05 | C06 | N21 | C20 | 180.0° | 179.8° |
| C06 | N05 | C04 | H041 | 180.0° | 179.9° |
| N21 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | N21 | C20 | N19 | 0.0° | 0.0° |
| C06 | N21 | C20 | H201 | 180.0° | 180.0° |
| N21 | C06 | N05 | H051 | 0.0° | 0.1° |
| C07 | C08 | N09 | N19 | 179.9° | 180.0° |
| C07 | C08 | N19 | C20 | 0.1° | 0.0° |
| N09 | C08 | N19 | C20 | 180.0° | 180.0° |
| C08 | N09 | C10 | H101 | 10.0° | 65.8° |
| C08 | N09 | C10 | H102 | 109.0° | 54.2° |
| C08 | N09 | C18 | H182 | 146.9° | 54.1° |
| C08 | N09 | C18 | H181 | 28.2° | 65.8° |
| C08 | N19 | C20 | N21 | 0.0° | 0.1° |
| C08 | N19 | C20 | H201 | 180.0° | 180.0° |
| N19 | C20 | N21 | H201 | 180.0° | 179.9° |
| O16 | S14 | C13 | H131 | 156.0° | 179.6° |
| O16 | S14 | C15 | H151 | 56.0° | 54.5° |
| O16 | S14 | C15 | H153 | 175.9° | 65.5° |
| O16 | S14 | C15 | H152 | 64.0° | 174.5° |
| O17 | S14 | C13 | H131 | 43.8° | 49.5° |
| O17 | S14 | C15 | H151 | 56.0° | 174.5° |
| O17 | S14 | C15 | H153 | 64.0° | 65.5° |
| O17 | S14 | C15 | H152 | 176.0° | 54.5° |
| H101 | C10 | C11 | H111 | 158.5° | 179.2° |
| H101 | C10 | C11 | H112 | 39.4° | 59.0° |
| H102 | C10 | C11 | H111 | 39.6° | 59.3° |
| H102 | C10 | C11 | H112 | 79.6° | 60.9° |
| H111 | C11 | C12 | H121 | 64.6° | 57.6° |
| H111 | C11 | C12 | H122 | 176.3° | 177.9° |
| H112 | C11 | C12 | H121 | 54.6° | 62.5° |
| H112 | C11 | C12 | H122 | 64.6° | 57.7° |
| H121 | C12 | C13 | H131 | 23.3° | 57.6° |
| H122 | C12 | C13 | H131 | 142.4° | 177.9° |
| H131 | C13 | C18 | H182 | 36.4° | 59.3° |
| H131 | C13 | C18 | H181 | 82.3° | 179.2° |
| H151 | C15 | H153 | H152 | 120.0° | 120.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H022 | 59.6° | 60.0° |
| H012 | C01 | C02 | H021 | 59.6° | 180.0° |
| H013 | C01 | C02 | H022 | 60.4° | 180.0° |
| H013 | C01 | C02 | H021 | 179.6° | 60.0° |
| H011 | C01 | C02 | H022 | 179.6° | 60.0° |
| H011 | C01 | C02 | H021 | 60.4° | 60.0° |
| H041 | C04 | N05 | H051 | 0.0° | 0.1° |
