WXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N11 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.33Å | Aromatic |
| N11 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| N13 | C05 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | N09 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C06 | doub | 1.41Å | 1.36Å | Aromatic |
| N09 | C08 | sing | 1.36Å | 1.33Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.42Å | Aromatic |
| C05 | N04 | sing | 1.38Å | 1.45Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C06 | N07 | sing | 1.35Å | 1.36Å | Aromatic |
| C08 | N07 | doub | 1.30Å | 1.34Å | Aromatic |
| N04 | C03 | sing | 1.46Å | 1.46Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C03 | C14 | sing | 1.53Å | 1.51Å | |
| C02 | C23 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.54Å | 1.50Å | |
| C18 | C19 | sing | 1.54Å | 1.51Å | |
| C21 | C17 | sing | 1.53Å | 1.47Å | |
| N15 | C14 | sing | 1.46Å | 1.45Å | |
| N15 | C16 | sing | 1.35Å | 1.44Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C20 | sing | 1.54Å | 1.51Å | |
| C19 | C20 | sing | 1.54Å | 1.50Å | |
| C16 | O22 | doub | 1.21Å | 1.19Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C12 | N13 | 121.7° | 122.5° |
| C12 | N11 | C10 | 121.0° | 120.6° |
| N11 | C12 | H121 | 119.2° | 118.8° |
| C12 | N13 | C05 | 120.7° | 121.2° |
| N13 | C12 | H121 | 119.2° | 118.8° |
| N11 | C10 | N09 | 133.3° | 134.9° |
| N11 | C10 | C06 | 119.2° | 119.1° |
| N13 | C05 | C06 | 119.3° | 118.4° |
| N13 | C05 | N04 | 120.7° | 120.8° |
| N09 | C10 | C06 | 107.6° | 106.0° |
| C10 | N09 | C08 | 108.1° | 107.5° |
| C10 | N09 | H091 | 125.9° | 126.3° |
| C10 | C06 | C05 | 118.1° | 118.1° |
| C10 | C06 | N07 | 107.2° | 107.1° |
| N09 | C08 | N07 | 108.8° | 110.0° |
| N09 | C08 | H081 | 125.6° | 125.0° |
| C08 | N09 | H091 | 125.9° | 126.3° |
| C06 | C05 | N04 | 120.0° | 120.8° |
| C05 | C06 | N07 | 134.6° | 134.7° |
| C05 | N04 | C03 | 119.9° | 120.0° |
| C05 | N04 | H041 | 106.8° | 120.0° |
| C01 | C02 | C03 | 108.5° | 109.5° |
| C01 | C02 | C23 | 107.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.6° | 109.5° |
| C06 | N07 | C08 | 108.3° | 109.5° |
| N07 | C08 | H081 | 125.6° | 125.0° |
| N04 | C03 | C02 | 114.6° | 109.5° |
| N04 | C03 | C14 | 108.1° | 109.5° |
| N04 | C03 | H031 | 109.0° | 109.5° |
| C03 | N04 | H041 | 106.8° | 120.0° |
| C02 | C03 | C14 | 108.7° | 109.5° |
| C03 | C02 | C23 | 115.2° | 109.5° |
| C03 | C02 | H021 | 108.4° | 109.5° |
| C02 | C03 | H031 | 108.0° | 109.4° |
| C03 | C14 | N15 | 107.2° | 109.5° |
| C03 | C14 | H142 | 110.0° | 109.5° |
| C03 | C14 | H141 | 110.1° | 109.5° |
| C14 | C03 | H031 | 108.3° | 109.5° |
| C23 | C02 | H021 | 108.5° | 109.5° |
| C02 | C23 | H232 | 109.5° | 109.5° |
| C02 | C23 | H233 | 109.5° | 109.5° |
| C02 | C23 | H231 | 109.5° | 109.5° |
| C17 | C18 | C19 | 88.6° | 87.1° |
| C18 | C17 | C21 | 112.5° | 113.6° |
| C18 | C17 | C16 | 109.4° | 113.6° |
| C18 | C17 | C20 | 90.1° | 87.1° |
| C17 | C18 | H182 | 114.4° | 113.7° |
| C17 | C18 | H181 | 114.4° | 113.6° |
| C18 | C19 | C20 | 90.0° | 87.1° |
| C19 | C18 | H182 | 114.4° | 113.6° |
| C19 | C18 | H181 | 114.4° | 113.5° |
| C18 | C19 | H192 | 114.1° | 113.6° |
| C18 | C19 | H191 | 114.1° | 113.7° |
| C21 | C17 | C16 | 117.3° | 112.9° |
| C21 | C17 | C20 | 112.9° | 113.7° |
| C17 | C21 | H212 | 109.5° | 109.5° |
| C17 | C21 | H211 | 109.5° | 109.4° |
| C17 | C21 | H213 | 109.5° | 109.5° |
| C14 | N15 | C16 | 116.1° | 120.0° |
| N15 | C14 | H142 | 110.1° | 109.5° |
| N15 | C14 | H141 | 110.0° | 109.5° |
| C14 | N15 | H151 | 122.0° | 120.0° |
| N15 | C16 | C17 | 121.6° | 120.0° |
| N15 | C16 | O22 | 118.9° | 120.0° |
| C16 | N15 | H151 | 121.9° | 120.0° |
| C16 | C17 | C20 | 111.5° | 113.6° |
| C17 | C16 | O22 | 119.5° | 120.0° |
| C17 | C20 | C19 | 88.6° | 87.1° |
| C17 | C20 | H202 | 114.4° | 113.6° |
| C17 | C20 | H201 | 114.4° | 113.6° |
| C19 | C20 | H202 | 114.4° | 113.6° |
| C19 | C20 | H201 | 114.4° | 113.7° |
| C20 | C19 | H192 | 114.1° | 113.6° |
| C20 | C19 | H191 | 114.1° | 113.6° |
| H182 | C18 | H181 | 109.5° | 112.9° |
| H142 | C14 | H141 | 109.4° | 109.5° |
| H202 | C20 | H201 | 109.5° | 112.8° |
| H192 | C19 | H191 | 109.5° | 112.9° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C12 | N13 | H121 | 180.0° | 179.6° |
| N11 | C12 | N13 | C05 | 0.3° | 0.1° |
| C12 | N11 | C10 | N09 | 179.8° | 179.9° |
| C12 | N11 | C10 | C06 | 0.3° | 0.0° |
| N13 | C12 | N11 | C10 | 0.6° | 0.1° |
| C12 | N13 | C05 | C06 | 0.2° | 0.1° |
| C12 | N13 | C05 | N04 | 179.6° | 180.0° |
| N11 | C10 | N09 | C06 | 179.9° | 180.0° |
| N11 | C10 | N09 | C08 | 179.9° | 180.0° |
| N11 | C10 | C06 | C05 | 0.2° | 0.0° |
| N11 | C10 | C06 | N07 | 180.0° | 180.0° |
| C10 | N11 | C12 | H121 | 179.4° | 179.7° |
| N11 | C10 | N09 | H091 | 0.1° | 0.1° |
| N13 | C05 | C06 | C10 | 0.5° | 0.1° |
| N13 | C05 | C06 | N04 | 179.4° | 179.9° |
| N13 | C05 | C06 | N07 | 179.8° | 180.0° |
| N13 | C05 | N04 | C03 | 37.7° | 0.0° |
| C05 | N13 | C12 | H121 | 179.7° | 179.7° |
| N13 | C05 | N04 | H041 | 159.2° | 179.9° |
| C10 | N09 | C08 | H091 | 180.0° | 180.0° |
| N09 | C10 | C06 | C05 | 179.7° | 180.0° |
| N09 | C10 | C06 | N07 | 0.1° | 0.0° |
| C10 | N09 | C08 | N07 | 0.1° | 0.0° |
| C10 | N09 | C08 | H081 | 179.9° | 180.0° |
| C06 | C10 | N09 | C08 | 0.0° | 0.0° |
| C10 | C06 | C05 | N07 | 179.7° | 179.9° |
| C10 | C06 | C05 | N04 | 179.8° | 180.0° |
| C10 | C06 | N07 | C08 | 0.1° | 0.0° |
| C06 | C10 | N09 | H091 | 180.0° | 180.0° |
| N09 | C08 | N07 | C06 | 0.1° | 0.0° |
| N09 | C08 | N07 | H081 | 180.0° | 179.9° |
| C05 | C06 | N07 | C08 | 179.6° | 179.9° |
| C06 | C05 | N04 | C03 | 142.9° | 180.0° |
| C06 | C05 | N04 | H041 | 21.5° | 0.0° |
| N04 | C05 | C06 | N07 | 0.5° | 0.1° |
| C05 | N04 | C03 | H041 | 121.5° | 180.0° |
| C05 | N04 | C03 | C02 | 81.0° | 85.0° |
| C05 | N04 | C03 | C14 | 157.7° | 155.0° |
| C05 | N04 | C03 | H031 | 40.1° | 35.0° |
| C01 | C02 | C03 | N04 | 102.5° | 60.0° |
| C01 | C02 | C03 | C23 | 120.5° | 120.0° |
| C01 | C02 | C03 | H021 | 117.8° | 120.0° |
| C01 | C02 | C03 | C14 | 136.5° | 180.0° |
| C01 | C02 | C23 | H021 | 117.3° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 19.2° | 60.0° |
| C01 | C02 | C23 | H232 | 180.0° | 60.0° |
| C01 | C02 | C23 | H233 | 60.0° | 180.0° |
| C01 | C02 | C23 | H231 | 60.0° | 60.0° |
| C06 | N07 | C08 | H081 | 179.9° | 180.0° |
| N07 | C08 | N09 | H091 | 179.9° | 180.0° |
| N04 | C03 | C02 | C14 | 121.0° | 120.1° |
| N04 | C03 | C02 | H031 | 121.7° | 120.0° |
| N04 | C03 | C14 | H031 | 118.0° | 120.0° |
| N04 | C03 | C02 | C23 | 137.0° | 180.0° |
| N04 | C03 | C14 | N15 | 152.1° | 55.0° |
| N04 | C03 | C14 | H142 | 88.3° | 175.0° |
| N04 | C03 | C14 | H141 | 32.4° | 65.0° |
| N04 | C03 | C02 | H021 | 15.3° | 60.0° |
| C02 | C03 | C14 | H031 | 117.1° | 119.9° |
| C03 | C02 | C23 | H021 | 121.7° | 120.0° |
| C02 | C03 | C14 | N15 | 83.1° | 175.0° |
| C02 | C03 | C14 | H142 | 36.6° | 65.0° |
| C02 | C03 | C14 | H141 | 157.3° | 55.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | C23 | H232 | 58.9° | 180.0° |
| C03 | C02 | C23 | H233 | 61.0° | 60.0° |
| C03 | C02 | C23 | H231 | 179.0° | 60.0° |
| C02 | C03 | N04 | H041 | 40.4° | 95.1° |
| C14 | C03 | C02 | C23 | 16.0° | 60.0° |
| C03 | C14 | N15 | H142 | 119.6° | 120.0° |
| C03 | C14 | N15 | H141 | 119.7° | 120.0° |
| C03 | C14 | N15 | C16 | 151.5° | 180.0° |
| C03 | C14 | H142 | H141 | 121.0° | 120.0° |
| C14 | C03 | C02 | H021 | 105.7° | 60.0° |
| C14 | C03 | N04 | H041 | 80.9° | 25.0° |
| C03 | C14 | N15 | H151 | 28.5° | 0.0° |
| C23 | C02 | C01 | H012 | 54.9° | 60.0° |
| C23 | C02 | C01 | H011 | 65.2° | 180.0° |
| C23 | C02 | C01 | H013 | 174.8° | 60.0° |
| C23 | C02 | C03 | H031 | 101.3° | 60.0° |
| C02 | C23 | H232 | H233 | 120.0° | 120.0° |
| C02 | C23 | H232 | H231 | 120.0° | 120.0° |
| C02 | C23 | H233 | H231 | 120.0° | 120.0° |
| C17 | C18 | C19 | H182 | 116.3° | 114.6° |
| C17 | C18 | C19 | H181 | 116.3° | 114.5° |
| C18 | C17 | C21 | C16 | 128.1° | 131.2° |
| C18 | C17 | C21 | C20 | 100.1° | 97.6° |
| C18 | C17 | C16 | N15 | 109.3° | 180.0° |
| C18 | C17 | C16 | C20 | 98.0° | 97.5° |
| C17 | C18 | C19 | C20 | 12.7° | 25.4° |
| C18 | C17 | C16 | O22 | 69.9° | 0.0° |
| C17 | C18 | H182 | H181 | 129.9° | 131.3° |
| C18 | C17 | C20 | H202 | 129.0° | 89.2° |
| C18 | C17 | C20 | H201 | 103.6° | 140.1° |
| C17 | C18 | C19 | H192 | 129.2° | 89.1° |
| C17 | C18 | C19 | H191 | 103.9° | 139.9° |
| C18 | C17 | C21 | H212 | 180.0° | 60.0° |
| C18 | C17 | C21 | H211 | 60.0° | 180.0° |
| C18 | C17 | C21 | H213 | 60.0° | 60.0° |
| C19 | C18 | C17 | C21 | 102.3° | 140.0° |
| C19 | C18 | C17 | C16 | 125.5° | 89.1° |
| C18 | C19 | C20 | H192 | 116.6° | 114.5° |
| C18 | C19 | C20 | H191 | 116.6° | 114.6° |
| C19 | C18 | H182 | H181 | 130.0° | 131.2° |
| C18 | C19 | C20 | H202 | 128.9° | 89.1° |
| C18 | C19 | C20 | H201 | 103.6° | 140.0° |
| C18 | C19 | H192 | H191 | 129.3° | 131.3° |
| C21 | C17 | C16 | N15 | 20.3° | 48.8° |
| C21 | C17 | C16 | C20 | 132.4° | 131.3° |
| C21 | C17 | C20 | C19 | 101.9° | 140.0° |
| C21 | C17 | C16 | O22 | 160.5° | 131.2° |
| C21 | C17 | C18 | H182 | 141.4° | 105.4° |
| C21 | C17 | C18 | H181 | 14.0° | 25.6° |
| C21 | C17 | C20 | H202 | 14.4° | 25.4° |
| C21 | C17 | C20 | H201 | 141.9° | 105.4° |
| C17 | C21 | H212 | H211 | 120.0° | 119.9° |
| C17 | C21 | H212 | H213 | 120.0° | 120.0° |
| C17 | C21 | H211 | H213 | 120.0° | 120.0° |
| C14 | N15 | C16 | H151 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 179.1° | 180.0° |
| C14 | N15 | C16 | O22 | 0.1° | 0.0° |
| N15 | C14 | H142 | H141 | 121.0° | 120.0° |
| N15 | C14 | C03 | H031 | 34.1° | 65.1° |
| N15 | C16 | C17 | O22 | 179.2° | 180.0° |
| N15 | C16 | C17 | C20 | 152.7° | 82.5° |
| C16 | N15 | C14 | H142 | 88.9° | 60.0° |
| C16 | N15 | C14 | H141 | 31.8° | 60.0° |
| C16 | C17 | C20 | C19 | 123.6° | 89.1° |
| C16 | C17 | C18 | H182 | 9.2° | 25.5° |
| C16 | C17 | C18 | H181 | 118.2° | 156.4° |
| C16 | C17 | C20 | H202 | 120.1° | 156.3° |
| C16 | C17 | C20 | H201 | 7.3° | 25.6° |
| C16 | C17 | C21 | H212 | 51.9° | 71.1° |
| C16 | C17 | C21 | H211 | 171.8° | 48.8° |
| C16 | C17 | C21 | H213 | 68.1° | 168.8° |
| C17 | C16 | N15 | H151 | 0.9° | 0.0° |
| C17 | C20 | C19 | H202 | 116.3° | 114.5° |
| C17 | C20 | C19 | H201 | 116.3° | 114.6° |
| C20 | C17 | C16 | O22 | 28.2° | 97.5° |
| C20 | C17 | C18 | H182 | 103.7° | 140.0° |
| C20 | C17 | C18 | H181 | 128.9° | 89.1° |
| C17 | C20 | H202 | H201 | 129.9° | 131.2° |
| C17 | C20 | C19 | H192 | 129.2° | 89.1° |
| C17 | C20 | C19 | H191 | 104.0° | 140.0° |
| C20 | C17 | C21 | H212 | 79.9° | 157.6° |
| C20 | C17 | C21 | H211 | 40.1° | 82.5° |
| C20 | C17 | C21 | H213 | 160.2° | 37.5° |
| C20 | C19 | C18 | H182 | 103.6° | 140.0° |
| C20 | C19 | C18 | H181 | 128.9° | 89.1° |
| C19 | C20 | H202 | H201 | 129.9° | 131.4° |
| C20 | C19 | H192 | H191 | 129.2° | 131.2° |
| O22 | C16 | N15 | H151 | 179.9° | 180.0° |
| H182 | C18 | C19 | H192 | 12.9° | 25.5° |
| H182 | C18 | C19 | H191 | 139.8° | 105.5° |
| H181 | C18 | C19 | H192 | 114.5° | 156.4° |
| H181 | C18 | C19 | H191 | 12.4° | 25.4° |
| H142 | C14 | C03 | H031 | 153.7° | 55.0° |
| H142 | C14 | N15 | H151 | 91.2° | 120.1° |
| H141 | C14 | C03 | H031 | 85.6° | 175.0° |
| H141 | C14 | N15 | H151 | 148.1° | 120.0° |
| H202 | C20 | C19 | H192 | 114.6° | 156.4° |
| H202 | C20 | C19 | H191 | 12.3° | 25.5° |
| H201 | C20 | C19 | H192 | 12.9° | 25.4° |
| H201 | C20 | C19 | H191 | 139.8° | 105.4° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 62.3° | 180.0° |
| H011 | C01 | C02 | H021 | 177.6° | 60.0° |
| H013 | C01 | C02 | H021 | 57.7° | 60.0° |
| H021 | C02 | C03 | H031 | 137.0° | 180.0° |
| H021 | C02 | C23 | H232 | 62.7° | 60.0° |
| H021 | C02 | C23 | H233 | 177.3° | 60.0° |
| H021 | C02 | C23 | H231 | 57.3° | 180.0° |
| H031 | C03 | N04 | H041 | 161.6° | 145.0° |
| H081 | C08 | N09 | H091 | 0.1° | 0.0° |
| H212 | C21 | H211 | H213 | 120.0° | 120.1° |
| H232 | C23 | H233 | H231 | 120.0° | 120.0° |
