WXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N07 | C08 | doub | 1.32Å | 1.28Å | Aromatic |
| N07 | C06 | sing | 1.33Å | 1.32Å | Aromatic |
| C08 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.33Å | Aromatic |
| C06 | C21 | doub | 1.41Å | 1.37Å | Aromatic |
| N05 | C04 | sing | 1.37Å | 1.31Å | Aromatic |
| N09 | C10 | doub | 1.33Å | 1.32Å | Aromatic |
| C21 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C03 | sing | 1.46Å | 1.45Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.40Å | |
| C04 | C03 | doub | 1.34Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| N11 | C16 | sing | 1.47Å | 1.52Å | |
| N11 | C12 | sing | 1.47Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| O19 | S17 | doub | 1.42Å | 1.40Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| O18 | S17 | doub | 1.42Å | 1.42Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| S17 | C15 | sing | 1.81Å | 1.82Å | |
| S17 | C20 | sing | 1.81Å | 1.81Å | |
| C15 | C14 | sing | 1.53Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.43Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | 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 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | N07 | C06 | 121.1° | 120.7° |
| N07 | C08 | N09 | 123.4° | 122.7° |
| N07 | C08 | H081 | 118.3° | 118.6° |
| N07 | C06 | N05 | 131.4° | 134.3° |
| N07 | C06 | C21 | 119.5° | 118.5° |
| C08 | N09 | C10 | 119.4° | 121.0° |
| N09 | C08 | H081 | 118.3° | 118.7° |
| N05 | C06 | C21 | 109.1° | 107.2° |
| C06 | N05 | C04 | 112.6° | 110.0° |
| C06 | N05 | H051 | 123.7° | 125.0° |
| C06 | C21 | C10 | 117.4° | 118.7° |
| C06 | C21 | C03 | 103.6° | 106.2° |
| N05 | C04 | C03 | 106.7° | 109.8° |
| N05 | C04 | H041 | 126.7° | 125.2° |
| C04 | N05 | H051 | 123.7° | 125.0° |
| N09 | C10 | C21 | 118.8° | 118.3° |
| N09 | C10 | N11 | 119.7° | 120.8° |
| C10 | C21 | C03 | 138.8° | 135.1° |
| C21 | C10 | N11 | 121.5° | 120.9° |
| C21 | C03 | C04 | 108.0° | 106.8° |
| C21 | C03 | C02 | 127.4° | 126.6° |
| C10 | N11 | C16 | 118.3° | 111.0° |
| C10 | N11 | C12 | 117.7° | 111.0° |
| C04 | C03 | C02 | 124.6° | 126.6° |
| C03 | C04 | H041 | 126.7° | 125.0° |
| C03 | C02 | C01 | 109.9° | 109.5° |
| C03 | C02 | H022 | 109.4° | 109.4° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| C16 | N11 | C12 | 108.4° | 111.3° |
| N11 | C16 | C15 | 112.7° | 109.5° |
| N11 | C16 | H162 | 108.7° | 109.5° |
| N11 | C16 | H161 | 108.7° | 109.5° |
| N11 | C12 | C13 | 107.3° | 109.5° |
| N11 | C12 | H122 | 110.0° | 109.5° |
| N11 | C12 | H121 | 110.0° | 109.4° |
| C16 | C15 | S17 | 108.3° | 109.5° |
| C16 | C15 | C14 | 113.2° | 109.3° |
| C16 | C15 | H151 | 109.3° | 109.5° |
| C15 | C16 | H162 | 108.7° | 109.4° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| O19 | S17 | O18 | 104.3° | 119.2° |
| O19 | S17 | C15 | 106.3° | 108.6° |
| O19 | S17 | C20 | 115.6° | 108.6° |
| C12 | C13 | C14 | 110.7° | 109.3° |
| C12 | C13 | H132 | 109.2° | 109.5° |
| C12 | C13 | H131 | 109.2° | 109.5° |
| C13 | C12 | H122 | 110.0° | 109.5° |
| C13 | C12 | H121 | 110.0° | 109.4° |
| O18 | S17 | C15 | 114.4° | 108.6° |
| O18 | S17 | C20 | 119.8° | 108.6° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 109.3° | 109.5° |
| C01 | C02 | H021 | 109.4° | 109.5° |
| C15 | S17 | C20 | 95.9° | 101.9° |
| S17 | C15 | C14 | 109.9° | 109.5° |
| S17 | C15 | H151 | 105.8° | 109.5° |
| S17 | C20 | H203 | 109.5° | 109.4° |
| S17 | C20 | H201 | 109.4° | 109.5° |
| S17 | C20 | H202 | 109.4° | 109.5° |
| C15 | C14 | C13 | 112.7° | 109.1° |
| C14 | C15 | H151 | 110.1° | 109.5° |
| C15 | C14 | H141 | 108.7° | 109.5° |
| C15 | C14 | H142 | 108.6° | 109.5° |
| C14 | C13 | H132 | 109.2° | 109.5° |
| C14 | C13 | H131 | 109.1° | 109.5° |
| C13 | C14 | H141 | 108.7° | 109.6° |
| C13 | C14 | H142 | 108.7° | 109.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.6° |
| H162 | C16 | H161 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | C08 | N09 | H081 | 180.0° | 179.6° |
| C08 | N07 | C06 | N05 | 178.6° | 180.0° |
| C08 | N07 | C06 | C21 | 2.3° | 0.1° |
| N07 | C08 | N09 | C10 | 5.8° | 0.5° |
| C06 | N07 | C08 | N09 | 3.7° | 0.2° |
| N07 | C06 | N05 | C21 | 176.7° | 179.9° |
| N07 | C06 | N05 | C04 | 178.9° | 179.9° |
| N07 | C06 | C21 | C10 | 5.7° | 0.0° |
| N07 | C06 | C21 | C03 | 178.2° | 179.9° |
| C06 | N07 | C08 | H081 | 176.3° | 179.7° |
| N07 | C06 | N05 | H051 | 1.1° | 0.0° |
| C08 | N09 | C10 | C21 | 1.8° | 0.5° |
| C08 | N09 | C10 | N11 | 179.7° | 179.8° |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| N05 | C06 | C21 | C10 | 177.1° | 180.0° |
| N05 | C06 | C21 | C03 | 1.1° | 0.0° |
| C06 | N05 | C04 | C03 | 2.4° | 0.0° |
| C06 | N05 | C04 | H041 | 177.6° | 180.0° |
| C21 | C06 | N05 | C04 | 2.2° | 0.0° |
| C06 | C21 | C10 | N09 | 3.7° | 0.3° |
| C06 | C21 | C10 | C03 | 174.2° | 179.9° |
| C06 | C21 | C10 | N11 | 174.8° | 179.9° |
| C06 | C21 | C03 | C04 | 0.3° | 0.0° |
| C06 | C21 | C03 | C02 | 179.7° | 179.9° |
| C21 | C06 | N05 | H051 | 177.8° | 179.9° |
| N05 | C04 | C03 | C21 | 1.6° | 0.0° |
| N05 | C04 | C03 | H041 | 180.0° | 180.0° |
| N05 | C04 | C03 | C02 | 178.4° | 179.9° |
| N09 | C10 | C21 | N11 | 178.5° | 179.7° |
| N09 | C10 | C21 | C03 | 177.9° | 179.8° |
| N09 | C10 | N11 | C16 | 22.6° | 65.3° |
| N09 | C10 | N11 | C12 | 110.9° | 59.0° |
| C10 | N09 | C08 | H081 | 174.2° | 179.9° |
| C10 | C21 | C03 | C04 | 174.4° | 180.0° |
| C10 | C21 | C03 | C02 | 5.6° | 0.2° |
| C21 | C10 | N11 | C16 | 159.0° | 115.1° |
| C21 | C10 | N11 | C12 | 67.5° | 120.6° |
| C03 | C21 | C10 | N11 | 0.6° | 0.1° |
| C21 | C03 | C04 | C02 | 180.0° | 179.9° |
| C21 | C03 | C02 | C01 | 66.5° | 85.4° |
| C21 | C03 | C02 | H022 | 53.6° | 34.6° |
| C21 | C03 | C02 | H021 | 173.4° | 154.6° |
| C21 | C03 | C04 | H041 | 178.4° | 180.0° |
| C10 | N11 | C16 | C12 | 137.4° | 124.1° |
| C10 | N11 | C16 | C15 | 169.5° | 174.2° |
| C10 | N11 | C12 | C13 | 163.9° | 174.1° |
| C10 | N11 | C12 | H122 | 76.4° | 54.1° |
| C10 | N11 | C12 | H121 | 44.3° | 65.9° |
| C10 | N11 | C16 | H162 | 49.0° | 65.9° |
| C10 | N11 | C16 | H161 | 70.0° | 54.1° |
| C04 | C03 | C02 | C01 | 113.5° | 94.5° |
| C04 | C03 | C02 | H022 | 126.5° | 145.5° |
| C04 | C03 | C02 | H021 | 6.6° | 25.6° |
| C03 | C04 | N05 | H051 | 177.6° | 179.9° |
| C03 | C02 | C01 | H022 | 120.1° | 119.9° |
| C03 | C02 | C01 | H021 | 120.1° | 120.0° |
| C03 | C02 | C01 | H012 | 180.0° | 175.0° |
| C03 | C02 | C01 | H011 | 60.0° | 55.0° |
| C03 | C02 | C01 | H013 | 60.0° | 65.0° |
| C03 | C02 | H022 | H021 | 119.8° | 120.0° |
| C02 | C03 | C04 | H041 | 1.6° | 0.1° |
| N11 | C16 | C15 | H162 | 120.5° | 120.0° |
| N11 | C16 | C15 | H161 | 120.5° | 120.1° |
| C16 | N11 | C12 | C13 | 58.3° | 61.7° |
| N11 | C16 | C15 | S17 | 171.9° | 179.1° |
| N11 | C16 | C15 | C14 | 49.8° | 59.1° |
| N11 | C16 | C15 | H151 | 73.3° | 60.8° |
| C16 | N11 | C12 | H122 | 61.4° | 178.2° |
| C16 | N11 | C12 | H121 | 178.0° | 58.2° |
| N11 | C16 | H162 | H161 | 118.5° | 120.0° |
| C12 | N11 | C16 | C15 | 53.1° | 61.7° |
| N11 | C12 | C13 | H122 | 119.7° | 120.1° |
| N11 | C12 | C13 | H121 | 119.7° | 119.9° |
| N11 | C12 | C13 | C14 | 62.8° | 59.2° |
| N11 | C12 | C13 | H132 | 177.0° | 179.1° |
| N11 | C12 | C13 | H131 | 57.4° | 60.8° |
| N11 | C12 | H122 | H121 | 121.0° | 120.0° |
| C12 | N11 | C16 | H162 | 173.5° | 58.2° |
| C12 | N11 | C16 | H161 | 67.4° | 178.2° |
| C16 | C15 | S17 | O19 | 43.5° | 65.4° |
| C16 | C15 | S17 | O18 | 71.1° | 65.7° |
| C16 | C15 | S17 | C14 | 124.1° | 119.9° |
| C16 | C15 | S17 | H151 | 117.1° | 120.1° |
| C16 | C15 | S17 | C20 | 162.4° | 179.8° |
| C16 | C15 | C14 | H151 | 122.7° | 119.9° |
| C16 | C15 | C14 | C13 | 52.7° | 57.6° |
| C16 | C15 | C14 | H141 | 173.2° | 62.3° |
| C16 | C15 | C14 | H142 | 67.8° | 177.5° |
| C15 | C16 | H162 | H161 | 118.6° | 119.9° |
| O19 | S17 | O18 | C15 | 115.7° | 125.0° |
| O19 | S17 | O18 | C20 | 131.4° | 125.0° |
| O19 | S17 | C15 | C20 | 118.9° | 114.5° |
| O19 | S17 | C15 | C14 | 167.6° | 54.5° |
| O19 | S17 | C15 | H151 | 73.6° | 174.6° |
| O19 | S17 | C20 | H203 | 180.0° | 65.6° |
| O19 | S17 | C20 | H201 | 60.0° | 54.5° |
| O19 | S17 | C20 | H202 | 60.0° | 174.5° |
| C12 | C13 | C14 | C15 | 60.0° | 57.6° |
| C12 | C13 | C14 | H132 | 120.2° | 119.9° |
| C12 | C13 | C14 | H131 | 120.2° | 120.0° |
| C12 | C13 | H132 | H131 | 119.4° | 120.1° |
| C13 | C12 | H122 | H121 | 121.0° | 120.0° |
| C12 | C13 | C14 | H141 | 179.5° | 62.2° |
| C12 | C13 | C14 | H142 | 60.4° | 177.5° |
| O18 | S17 | C15 | C20 | 126.5° | 114.5° |
| O18 | S17 | C15 | C14 | 53.0° | 174.4° |
| O18 | S17 | C15 | H151 | 171.8° | 54.4° |
| O18 | S17 | C20 | H203 | 53.7° | 65.5° |
| O18 | S17 | C20 | H201 | 173.7° | 174.5° |
| O18 | S17 | C20 | H202 | 66.3° | 54.4° |
| 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 | H022 | H021 | 119.8° | 120.1° |
| S17 | C15 | C14 | H151 | 116.1° | 120.0° |
| S17 | C15 | C14 | C13 | 173.9° | 177.6° |
| C15 | S17 | C20 | H203 | 68.8° | 180.0° |
| C15 | S17 | C20 | H201 | 51.2° | 60.0° |
| C15 | S17 | C20 | H202 | 171.2° | 60.0° |
| S17 | C15 | C14 | H141 | 65.6° | 57.7° |
| S17 | C15 | C14 | H142 | 53.5° | 62.5° |
| S17 | C15 | C16 | H162 | 67.7° | 59.1° |
| S17 | C15 | C16 | H161 | 51.4° | 60.8° |
| C20 | S17 | C15 | C14 | 73.5° | 60.0° |
| C20 | S17 | C15 | H151 | 45.3° | 60.1° |
| S17 | C20 | H203 | H201 | 120.0° | 120.0° |
| S17 | C20 | H203 | H202 | 120.0° | 120.0° |
| S17 | C20 | H201 | H202 | 120.0° | 120.1° |
| C15 | C14 | C13 | H141 | 120.5° | 119.9° |
| C15 | C14 | C13 | H142 | 120.4° | 119.9° |
| C15 | C14 | C13 | H132 | 179.8° | 177.6° |
| C15 | C14 | C13 | H131 | 60.2° | 62.3° |
| C15 | C14 | H141 | H142 | 118.5° | 120.1° |
| C14 | C15 | C16 | H162 | 170.2° | 60.8° |
| C14 | C15 | C16 | H161 | 70.7° | 179.2° |
| C14 | C13 | H132 | H131 | 119.4° | 120.1° |
| C13 | C14 | C15 | H151 | 70.0° | 62.3° |
| C14 | C13 | C12 | H122 | 56.9° | 179.2° |
| C14 | C13 | C12 | H121 | 177.5° | 60.8° |
| C13 | C14 | H141 | H142 | 118.6° | 120.2° |
| H132 | C13 | C12 | H122 | 63.3° | 60.9° |
| H132 | C13 | C12 | H121 | 57.3° | 59.1° |
| H132 | C13 | C14 | H141 | 59.3° | 57.7° |
| H132 | C13 | C14 | H142 | 59.7° | 62.6° |
| H131 | C13 | C12 | H122 | 177.1° | 59.3° |
| H131 | C13 | C12 | H121 | 62.3° | 179.3° |
| H131 | C13 | C14 | H141 | 60.3° | 177.8° |
| H131 | C13 | C14 | H142 | 179.3° | 57.5° |
| H151 | C15 | C14 | H141 | 50.5° | 177.8° |
| H151 | C15 | C14 | H142 | 169.6° | 57.6° |
| H151 | C15 | C16 | H162 | 47.1° | 179.2° |
| H151 | C15 | C16 | H161 | 166.2° | 59.3° |
| H203 | C20 | H201 | H202 | 120.0° | 120.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H022 | 59.9° | 55.1° |
| H012 | C01 | C02 | H021 | 59.9° | 65.0° |
| H011 | C01 | C02 | H022 | 180.0° | 64.9° |
| H011 | C01 | C02 | H021 | 60.1° | 175.0° |
| H013 | C01 | C02 | H022 | 60.1° | 175.0° |
| H013 | C01 | C02 | H021 | 179.9° | 55.0° |
| H041 | C04 | N05 | H051 | 2.3° | 0.1° |
