WX7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.22Å | 1.16Å | |
C02 | N03 | sing | 1.35Å | 1.44Å | |
C02 | O06 | sing | 1.34Å | 1.42Å | |
N03 | N04 | sing | 1.40Å | 1.39Å | |
O06 | C05 | sing | 1.35Å | 1.41Å | |
N04 | C05 | doub | 1.29Å | 1.44Å | |
C05 | C07 | sing | 1.51Å | 1.52Å | |
C09 | C08 | sing | 1.53Å | 1.44Å | |
C09 | C10 | sing | 1.53Å | 1.51Å | |
C08 | C07 | sing | 1.53Å | 1.43Å | |
C07 | C12 | sing | 1.53Å | 1.53Å | |
C10 | N11 | sing | 1.47Å | 1.53Å | |
C12 | N11 | sing | 1.47Å | 1.56Å | |
N11 | C13 | sing | 1.38Å | 1.47Å | |
C13 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
C20 | C21 | sing | 1.46Å | 1.40Å | Aromatic |
C20 | C19 | doub | 1.34Å | 1.36Å | Aromatic |
C21 | C17 | sing | 1.41Å | 1.36Å | Aromatic |
N14 | C15 | doub | 1.32Å | 1.30Å | Aromatic |
C19 | N18 | sing | 1.37Å | 1.30Å | Aromatic |
C17 | N18 | sing | 1.37Å | 1.34Å | Aromatic |
C17 | N16 | doub | 1.33Å | 1.33Å | Aromatic |
C15 | N16 | sing | 1.32Å | 1.30Å | Aromatic |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | N03 | 123.5° | 126.4° |
O01 | C02 | O06 | 128.2° | 126.3° |
N03 | C02 | O06 | 108.3° | 107.3° |
C02 | N03 | N04 | 107.4° | 106.8° |
C02 | N03 | H031 | 126.3° | 126.6° |
C02 | O06 | C05 | 107.9° | 108.8° |
N03 | N04 | C05 | 108.8° | 107.9° |
N04 | N03 | H031 | 126.3° | 126.6° |
O06 | C05 | N04 | 107.4° | 109.3° |
O06 | C05 | C07 | 129.1° | 125.3° |
N04 | C05 | C07 | 123.5° | 125.4° |
C05 | C07 | C08 | 94.9° | 109.5° |
C05 | C07 | C12 | 121.8° | 109.5° |
C05 | C07 | H071 | 107.9° | 109.5° |
C08 | C09 | C10 | 106.8° | 109.3° |
C09 | C08 | C07 | 108.5° | 109.1° |
C09 | C08 | H082 | 109.7° | 109.5° |
C09 | C08 | H081 | 109.7° | 109.6° |
C08 | C09 | H091 | 110.1° | 109.5° |
C08 | C09 | H092 | 110.1° | 109.5° |
C09 | C10 | N11 | 110.4° | 109.5° |
C09 | C10 | H101 | 109.2° | 109.5° |
C09 | C10 | H102 | 109.2° | 109.4° |
C10 | C09 | H091 | 110.2° | 109.5° |
C10 | C09 | H092 | 110.1° | 109.5° |
C08 | C07 | C12 | 114.6° | 109.3° |
C08 | C07 | H071 | 108.9° | 109.5° |
C07 | C08 | H082 | 109.7° | 109.5° |
C07 | C08 | H081 | 109.7° | 109.6° |
C07 | C12 | N11 | 117.4° | 109.5° |
C12 | C07 | H071 | 107.7° | 109.5° |
C07 | C12 | H121 | 107.4° | 109.5° |
C07 | C12 | H122 | 107.4° | 109.5° |
C10 | N11 | C12 | 111.1° | 111.2° |
C10 | N11 | C13 | 124.1° | 111.0° |
N11 | C10 | H101 | 109.2° | 109.5° |
N11 | C10 | H102 | 109.2° | 109.5° |
C12 | N11 | C13 | 118.1° | 111.0° |
N11 | C12 | H121 | 107.5° | 109.5° |
N11 | C12 | H122 | 107.4° | 109.4° |
N11 | C13 | C21 | 121.1° | 120.8° |
N11 | C13 | N14 | 122.9° | 120.8° |
C21 | C13 | N14 | 116.1° | 118.3° |
C13 | C21 | C20 | 134.0° | 135.1° |
C13 | C21 | C17 | 118.7° | 118.7° |
C13 | N14 | C15 | 122.9° | 121.0° |
C21 | C20 | C19 | 106.8° | 106.8° |
C20 | C21 | C17 | 107.3° | 106.2° |
C21 | C20 | H201 | 126.6° | 126.6° |
C20 | C19 | N18 | 107.9° | 109.8° |
C19 | C20 | H201 | 126.6° | 126.7° |
C20 | C19 | H191 | 126.1° | 125.1° |
C21 | C17 | N18 | 106.2° | 107.2° |
C21 | C17 | N16 | 121.2° | 118.5° |
N14 | C15 | N16 | 122.2° | 122.7° |
N14 | C15 | H151 | 118.9° | 118.7° |
C19 | N18 | C17 | 111.8° | 110.0° |
N18 | C19 | H191 | 126.0° | 125.1° |
C19 | N18 | H181 | 124.1° | 125.0° |
N18 | C17 | N16 | 132.6° | 134.3° |
C17 | N18 | H181 | 124.1° | 125.0° |
C17 | N16 | C15 | 118.8° | 120.7° |
N16 | C15 | H151 | 118.9° | 118.6° |
H101 | C10 | H102 | 109.5° | 109.4° |
H082 | C08 | H081 | 109.5° | 109.6° |
H091 | C09 | H092 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | N03 | O06 | 179.3° | 179.8° |
O01 | C02 | N03 | N04 | 179.0° | 179.7° |
O01 | C02 | O06 | C05 | 177.9° | 179.8° |
O01 | C02 | N03 | H031 | 1.0° | 0.3° |
C02 | N03 | N04 | H031 | 180.0° | 180.0° |
N03 | C02 | O06 | C05 | 1.4° | 0.0° |
C02 | N03 | N04 | C05 | 0.9° | 0.0° |
O06 | C02 | N03 | N04 | 0.3° | 0.0° |
C02 | O06 | C05 | N04 | 1.9° | 0.0° |
C02 | O06 | C05 | C07 | 179.0° | 180.0° |
O06 | C02 | N03 | H031 | 179.7° | 180.0° |
N03 | N04 | C05 | O06 | 1.8° | 0.0° |
N03 | N04 | C05 | C07 | 179.0° | 180.0° |
O06 | C05 | N04 | C07 | 179.2° | 180.0° |
O06 | C05 | C07 | C08 | 46.3° | 155.2° |
O06 | C05 | C07 | C12 | 76.7° | 85.0° |
O06 | C05 | C07 | H071 | 158.1° | 35.1° |
N04 | C05 | C07 | C08 | 132.7° | 24.8° |
N04 | C05 | C07 | C12 | 104.3° | 95.0° |
N04 | C05 | C07 | H071 | 20.9° | 145.0° |
C05 | N04 | N03 | H031 | 179.1° | 180.0° |
C05 | C07 | C08 | C09 | 97.3° | 62.3° |
C05 | C07 | C08 | C12 | 128.4° | 119.9° |
C05 | C07 | C08 | H071 | 110.8° | 120.1° |
C05 | C07 | C12 | H071 | 125.3° | 120.1° |
C05 | C07 | C12 | N11 | 134.9° | 60.7° |
C05 | C07 | C08 | H082 | 142.9° | 57.6° |
C05 | C07 | C08 | H081 | 22.6° | 177.8° |
C05 | C07 | C12 | H121 | 103.9° | 179.2° |
C05 | C07 | C12 | H122 | 13.8° | 59.3° |
C08 | C09 | C10 | H091 | 119.6° | 119.9° |
C08 | C09 | C10 | H092 | 119.6° | 120.0° |
C09 | C08 | C07 | H082 | 119.8° | 119.8° |
C09 | C08 | C07 | H081 | 119.9° | 120.0° |
C09 | C08 | C07 | C12 | 31.2° | 57.7° |
C08 | C09 | C10 | N11 | 65.7° | 59.2° |
C08 | C09 | C10 | H101 | 174.2° | 179.3° |
C08 | C09 | C10 | H102 | 54.5° | 60.8° |
C09 | C08 | C07 | H071 | 151.9° | 177.6° |
C09 | C08 | H082 | H081 | 120.5° | 120.2° |
C08 | C09 | H091 | H092 | 121.2° | 120.1° |
C10 | C09 | C08 | C07 | 76.9° | 57.7° |
C09 | C10 | N11 | H101 | 120.1° | 120.0° |
C09 | C10 | N11 | H102 | 120.2° | 120.0° |
C09 | C10 | N11 | C12 | 11.7° | 61.7° |
C09 | C10 | N11 | C13 | 162.3° | 174.2° |
C09 | C10 | H101 | H102 | 119.6° | 120.0° |
C10 | C09 | C08 | H082 | 43.0° | 177.5° |
C10 | C09 | C08 | H081 | 163.3° | 62.3° |
C10 | C09 | H091 | H092 | 121.3° | 120.1° |
C08 | C07 | C12 | H071 | 121.4° | 120.0° |
C08 | C07 | C12 | N11 | 21.7° | 59.2° |
C07 | C08 | H082 | H081 | 120.4° | 120.2° |
C07 | C08 | C09 | H091 | 42.7° | 177.6° |
C07 | C08 | C09 | H092 | 163.5° | 62.3° |
C08 | C07 | C12 | H121 | 142.8° | 60.8° |
C08 | C07 | C12 | H122 | 99.5° | 179.2° |
C07 | C12 | N11 | C10 | 30.4° | 61.8° |
C07 | C12 | N11 | H121 | 121.1° | 120.1° |
C07 | C12 | N11 | H122 | 121.1° | 120.1° |
C07 | C12 | N11 | C13 | 122.1° | 174.2° |
C12 | C07 | C08 | H082 | 88.7° | 177.5° |
C12 | C07 | C08 | H081 | 151.0° | 62.3° |
C07 | C12 | H121 | H122 | 116.4° | 120.0° |
C10 | N11 | C12 | C13 | 152.5° | 124.1° |
C10 | N11 | C13 | C21 | 20.4° | 56.1° |
C10 | N11 | C13 | N14 | 159.7° | 124.2° |
N11 | C10 | H101 | H102 | 119.6° | 120.0° |
N11 | C10 | C09 | H091 | 53.9° | 179.1° |
N11 | C10 | C09 | H092 | 174.7° | 60.8° |
C10 | N11 | C12 | H121 | 151.5° | 58.3° |
C10 | N11 | C12 | H122 | 90.7° | 178.2° |
C12 | N11 | C13 | C21 | 128.3° | 179.7° |
C12 | N11 | C13 | N14 | 51.7° | 0.0° |
C12 | N11 | C10 | H101 | 131.9° | 178.2° |
C12 | N11 | C10 | H102 | 108.4° | 58.3° |
N11 | C12 | C07 | H071 | 99.7° | 179.2° |
N11 | C12 | H121 | H122 | 116.4° | 119.9° |
N11 | C13 | C21 | N14 | 180.0° | 179.7° |
N11 | C13 | C21 | C20 | 1.0° | 0.3° |
N11 | C13 | C21 | C17 | 179.0° | 179.8° |
N11 | C13 | N14 | C15 | 176.1° | 179.7° |
C13 | N11 | C10 | H101 | 77.6° | 54.1° |
C13 | N11 | C10 | H102 | 42.1° | 65.8° |
C13 | N11 | C12 | H121 | 1.0° | 65.8° |
C13 | N11 | C12 | H122 | 116.8° | 54.1° |
C13 | C21 | C20 | C17 | 180.0° | 180.0° |
C13 | C21 | C20 | C19 | 179.2° | 180.0° |
C21 | C13 | N14 | C15 | 3.9° | 0.0° |
C13 | C21 | C17 | N18 | 179.5° | 180.0° |
C13 | C21 | C17 | N16 | 0.2° | 0.1° |
C13 | C21 | C20 | H201 | 0.8° | 0.0° |
N14 | C13 | C21 | C20 | 179.0° | 180.0° |
N14 | C13 | C21 | C17 | 1.0° | 0.0° |
C13 | N14 | C15 | N16 | 5.6° | 0.0° |
C13 | N14 | C15 | H151 | 174.4° | 180.0° |
C21 | C20 | C19 | H201 | 180.0° | 180.0° |
C21 | C20 | C19 | N18 | 1.9° | 0.0° |
C20 | C21 | C17 | N18 | 0.5° | 0.0° |
C20 | C21 | C17 | N16 | 179.8° | 180.0° |
C21 | C20 | C19 | H191 | 178.1° | 180.0° |
C19 | C20 | C21 | C17 | 0.8° | 0.0° |
C20 | C19 | N18 | H191 | 180.0° | 180.0° |
C20 | C19 | N18 | C17 | 2.3° | 0.0° |
C20 | C19 | N18 | H181 | 177.7° | 180.0° |
C21 | C17 | N18 | C19 | 1.7° | 0.0° |
C21 | C17 | N18 | N16 | 179.2° | 179.9° |
C21 | C17 | N16 | C15 | 1.3° | 0.1° |
C17 | C21 | C20 | H201 | 179.2° | 180.0° |
C21 | C17 | N18 | H181 | 178.3° | 180.0° |
N14 | C15 | N16 | C17 | 4.1° | 0.0° |
N14 | C15 | N16 | H151 | 180.0° | 180.0° |
C19 | N18 | C17 | H181 | 180.0° | 180.0° |
C19 | N18 | C17 | N16 | 179.1° | 179.9° |
N18 | C19 | C20 | H201 | 178.1° | 180.0° |
N18 | C17 | N16 | C15 | 177.8° | 180.0° |
C17 | N18 | C19 | H191 | 177.7° | 180.0° |
C17 | N16 | C15 | H151 | 175.9° | 180.0° |
N16 | C17 | N18 | H181 | 0.9° | 0.1° |
H101 | C10 | C09 | H091 | 66.3° | 60.8° |
H101 | C10 | C09 | H092 | 54.6° | 59.2° |
H102 | C10 | C09 | H091 | 174.0° | 59.1° |
H102 | C10 | C09 | H092 | 65.1° | 179.2° |
H201 | C20 | C19 | H191 | 1.9° | 0.0° |
H071 | C07 | C08 | H082 | 32.1° | 62.5° |
H071 | C07 | C08 | H081 | 88.2° | 57.6° |
H071 | C07 | C12 | H121 | 21.4° | 59.1° |
H071 | C07 | C12 | H122 | 139.1° | 60.8° |
H082 | C08 | C09 | H091 | 162.5° | 62.6° |
H082 | C08 | C09 | H092 | 76.6° | 57.5° |
H081 | C08 | C09 | H091 | 77.1° | 57.7° |
H081 | C08 | C09 | H092 | 43.7° | 177.8° |
H191 | C19 | N18 | H181 | 2.3° | 0.0° |