WXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | sing | 1.55Å | 1.46Å | |
| C06 | C07 | sing | 1.54Å | 1.59Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C08 | C07 | sing | 1.53Å | 1.50Å | |
| C05 | C04 | sing | 1.55Å | 1.55Å | |
| C07 | C12 | sing | 1.53Å | 1.55Å | |
| C07 | N03 | sing | 1.47Å | 1.39Å | |
| C04 | N03 | sing | 1.48Å | 1.50Å | |
| N03 | C02 | sing | 1.35Å | 1.39Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | C13 | sing | 1.48Å | 1.53Å | |
| C13 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.33Å | 1.31Å | Aromatic |
| C20 | C21 | sing | 1.46Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.34Å | 1.36Å | Aromatic |
| C21 | C17 | sing | 1.42Å | 1.36Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.30Å | Aromatic |
| C19 | N18 | sing | 1.37Å | 1.32Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.33Å | Aromatic |
| C17 | N16 | doub | 1.33Å | 1.30Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.27Å | 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 | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | 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 | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 111.4° | 109.5° |
| C09 | C10 | C11 | 108.3° | 109.5° |
| C09 | C10 | H101 | 109.7° | 109.5° |
| C09 | C10 | H102 | 109.8° | 109.5° |
| C10 | C09 | H091 | 109.0° | 109.4° |
| C10 | C09 | H092 | 109.0° | 109.5° |
| C09 | C08 | C07 | 114.2° | 109.5° |
| C09 | C08 | H081 | 108.3° | 109.4° |
| C09 | C08 | H082 | 108.2° | 109.5° |
| C08 | C09 | H091 | 109.0° | 109.5° |
| C08 | C09 | H092 | 109.0° | 109.5° |
| C10 | C11 | C12 | 113.1° | 109.5° |
| C11 | C10 | H101 | 109.8° | 109.5° |
| C11 | C10 | H102 | 109.8° | 109.5° |
| C10 | C11 | H112 | 108.6° | 109.5° |
| C10 | C11 | H111 | 108.5° | 109.5° |
| C05 | C06 | C07 | 105.6° | 102.9° |
| C06 | C05 | C04 | 107.4° | 101.6° |
| C06 | C05 | H1 | 110.0° | 111.0° |
| C06 | C05 | H051 | 110.0° | 111.0° |
| C05 | C06 | H2 | 110.4° | 110.7° |
| C05 | C06 | H061 | 110.4° | 110.8° |
| C06 | C07 | C08 | 113.7° | 109.5° |
| C06 | C07 | C12 | 96.3° | 109.5° |
| C06 | C07 | N03 | 103.1° | 107.4° |
| C07 | C06 | H2 | 110.4° | 110.7° |
| C07 | C06 | H061 | 110.4° | 110.7° |
| C11 | C12 | C07 | 117.2° | 109.5° |
| C12 | C11 | H112 | 108.6° | 109.4° |
| C12 | C11 | H111 | 108.6° | 109.5° |
| C11 | C12 | H121 | 107.5° | 109.5° |
| C11 | C12 | H122 | 107.5° | 109.5° |
| C08 | C07 | C12 | 110.8° | 110.2° |
| C08 | C07 | N03 | 120.7° | 110.0° |
| C07 | C08 | H081 | 108.3° | 109.4° |
| C07 | C08 | H082 | 108.3° | 109.4° |
| C05 | C04 | N03 | 102.8° | 104.8° |
| C05 | C04 | H042 | 111.1° | 110.4° |
| C05 | C04 | H041 | 111.1° | 110.5° |
| C04 | C05 | H1 | 110.0° | 111.0° |
| C04 | C05 | H051 | 110.0° | 111.1° |
| C12 | C07 | N03 | 109.2° | 110.1° |
| C07 | C12 | H121 | 107.5° | 109.5° |
| C07 | C12 | H122 | 107.5° | 109.4° |
| C07 | N03 | C04 | 114.3° | 108.6° |
| C07 | N03 | C02 | 123.4° | 125.7° |
| C04 | N03 | C02 | 121.5° | 125.7° |
| N03 | C04 | H042 | 111.1° | 110.3° |
| N03 | C04 | H041 | 111.1° | 110.4° |
| N03 | C02 | O01 | 122.2° | 120.0° |
| N03 | C02 | C13 | 121.2° | 120.0° |
| O01 | C02 | C13 | 114.8° | 120.0° |
| C02 | C13 | C21 | 122.8° | 120.9° |
| C02 | C13 | N14 | 117.6° | 120.9° |
| C21 | C13 | N14 | 119.0° | 118.2° |
| C13 | C21 | C20 | 136.1° | 135.3° |
| C13 | C21 | C17 | 116.7° | 118.6° |
| C13 | N14 | C15 | 120.4° | 121.1° |
| C21 | C20 | C19 | 105.5° | 106.9° |
| C20 | C21 | C17 | 107.2° | 106.1° |
| C21 | C20 | H201 | 127.2° | 126.6° |
| C20 | C19 | N18 | 108.7° | 110.0° |
| C19 | C20 | H201 | 127.3° | 126.6° |
| C20 | C19 | H191 | 125.6° | 125.1° |
| C21 | C17 | N18 | 107.3° | 107.0° |
| C21 | C17 | N16 | 120.7° | 118.5° |
| N14 | C15 | N16 | 122.9° | 122.9° |
| N14 | C15 | H151 | 118.5° | 118.6° |
| C19 | N18 | C17 | 111.2° | 110.0° |
| N18 | C19 | H191 | 125.6° | 125.0° |
| C19 | N18 | H181 | 124.4° | 125.0° |
| N18 | C17 | N16 | 132.1° | 134.5° |
| C17 | N18 | H181 | 124.4° | 125.0° |
| C17 | N16 | C15 | 120.3° | 120.8° |
| N16 | C15 | H151 | 118.5° | 118.6° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H042 | C04 | H041 | 109.5° | 110.3° |
| H1 | C05 | H051 | 109.5° | 110.9° |
| H2 | C06 | H061 | 109.5° | 110.7° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.4° | 109.5° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H091 | 120.3° | 119.9° |
| C10 | C09 | C08 | H092 | 120.3° | 120.0° |
| C09 | C10 | C11 | H101 | 119.8° | 120.0° |
| C09 | C10 | C11 | H102 | 119.8° | 120.1° |
| C09 | C10 | C11 | C12 | 53.4° | 60.3° |
| C10 | C09 | C08 | C07 | 58.9° | 59.5° |
| C09 | C10 | H101 | H102 | 120.5° | 120.0° |
| C10 | C09 | C08 | H081 | 61.9° | 60.5° |
| C10 | C09 | C08 | H082 | 179.5° | 179.5° |
| C10 | C09 | H091 | H092 | 119.1° | 120.0° |
| C09 | C10 | C11 | H112 | 67.2° | 179.8° |
| C09 | C10 | C11 | H111 | 173.9° | 59.7° |
| C08 | C09 | C10 | C11 | 60.0° | 60.3° |
| C09 | C08 | C07 | C06 | 60.9° | 179.8° |
| C09 | C08 | C07 | H081 | 120.7° | 120.0° |
| C09 | C08 | C07 | H082 | 120.7° | 120.0° |
| C09 | C08 | C07 | C12 | 46.3° | 59.2° |
| C09 | C08 | C07 | N03 | 175.8° | 62.4° |
| C08 | C09 | C10 | H101 | 179.8° | 59.7° |
| C08 | C09 | C10 | H102 | 59.9° | 179.7° |
| C09 | C08 | H081 | H082 | 117.8° | 120.0° |
| C08 | C09 | H091 | H092 | 119.1° | 120.0° |
| C10 | C11 | C12 | H112 | 120.6° | 120.0° |
| C10 | C11 | C12 | H111 | 120.5° | 120.0° |
| C10 | C11 | C12 | C07 | 45.5° | 59.5° |
| C11 | C10 | H101 | H102 | 120.5° | 119.9° |
| C11 | C10 | C09 | H091 | 179.7° | 59.7° |
| C11 | C10 | C09 | H092 | 60.3° | 179.7° |
| C10 | C11 | H112 | H111 | 118.3° | 120.1° |
| C10 | C11 | C12 | H121 | 166.6° | 179.5° |
| C10 | C11 | C12 | H122 | 75.6° | 60.5° |
| C05 | C06 | C07 | H2 | 119.4° | 118.4° |
| C05 | C06 | C07 | H061 | 119.4° | 118.4° |
| C05 | C06 | C07 | C08 | 106.3° | 97.4° |
| C06 | C05 | C04 | H1 | 119.7° | 118.1° |
| C06 | C05 | C04 | H051 | 119.7° | 118.1° |
| C05 | C06 | C07 | C12 | 137.6° | 141.6° |
| C05 | C06 | C07 | N03 | 26.1° | 22.1° |
| C06 | C05 | C04 | N03 | 11.0° | 36.9° |
| C06 | C05 | C04 | H042 | 129.9° | 155.7° |
| C06 | C05 | C04 | H041 | 107.9° | 82.0° |
| C06 | C05 | H1 | H051 | 121.0° | 123.9° |
| C05 | C06 | H2 | H061 | 121.8° | 123.3° |
| C06 | C07 | C12 | C11 | 78.0° | 179.7° |
| C06 | C07 | C08 | C12 | 107.2° | 120.6° |
| C06 | C07 | C08 | N03 | 123.4° | 117.9° |
| C07 | C06 | C05 | C04 | 22.5° | 35.4° |
| C06 | C07 | C12 | N03 | 106.3° | 117.9° |
| C06 | C07 | N03 | C04 | 20.1° | 1.1° |
| C06 | C07 | N03 | C02 | 169.6° | 178.9° |
| C07 | C06 | C05 | H1 | 97.1° | 153.4° |
| C07 | C06 | C05 | H051 | 142.2° | 82.8° |
| C07 | C06 | H2 | H061 | 121.8° | 123.2° |
| C06 | C07 | C08 | H081 | 178.4° | 59.8° |
| C06 | C07 | C08 | H082 | 59.8° | 60.2° |
| C06 | C07 | C12 | H121 | 43.1° | 60.3° |
| C06 | C07 | C12 | H122 | 160.9° | 59.7° |
| C11 | C12 | C07 | C08 | 40.4° | 59.2° |
| C11 | C12 | C07 | H121 | 121.1° | 120.0° |
| C11 | C12 | C07 | H122 | 121.1° | 120.0° |
| C11 | C12 | C07 | N03 | 175.7° | 62.3° |
| C12 | C11 | C10 | H101 | 173.2° | 59.7° |
| C12 | C11 | C10 | H102 | 66.5° | 179.6° |
| C12 | C11 | H112 | H111 | 118.3° | 120.0° |
| C11 | C12 | H121 | H122 | 116.5° | 120.0° |
| C08 | C07 | C12 | N03 | 135.3° | 121.5° |
| C08 | C07 | N03 | C04 | 108.1° | 120.3° |
| C08 | C07 | N03 | C02 | 62.1° | 59.8° |
| C08 | C07 | C06 | H2 | 134.3° | 144.2° |
| C08 | C07 | C06 | H061 | 13.0° | 21.0° |
| C07 | C08 | H081 | H082 | 117.8° | 120.0° |
| C07 | C08 | C09 | H091 | 179.2° | 60.5° |
| C07 | C08 | C09 | H092 | 61.5° | 179.5° |
| C08 | C07 | C12 | H121 | 161.5° | 179.1° |
| C08 | C07 | C12 | H122 | 80.7° | 60.8° |
| C05 | C04 | N03 | C07 | 6.9° | 24.1° |
| C05 | C04 | N03 | H042 | 118.9° | 118.8° |
| C05 | C04 | N03 | H041 | 118.9° | 119.0° |
| C05 | C04 | N03 | C02 | 177.3° | 155.9° |
| C05 | C04 | H042 | H041 | 123.0° | 122.4° |
| C04 | C05 | H1 | H051 | 121.0° | 123.9° |
| C04 | C05 | C06 | H2 | 96.8° | 83.0° |
| C04 | C05 | C06 | H061 | 141.9° | 153.8° |
| C12 | C07 | N03 | C04 | 121.7° | 118.1° |
| C12 | C07 | N03 | C02 | 68.0° | 61.9° |
| C12 | C07 | C06 | H2 | 18.2° | 23.3° |
| C12 | C07 | C06 | H061 | 103.0° | 99.9° |
| C12 | C07 | C08 | H081 | 74.4° | 60.8° |
| C12 | C07 | C08 | H082 | 167.0° | 179.2° |
| C07 | C12 | C11 | H112 | 75.1° | 179.5° |
| C07 | C12 | C11 | H111 | 166.1° | 60.5° |
| C07 | C12 | H121 | H122 | 116.5° | 120.0° |
| C07 | N03 | C04 | C02 | 170.4° | 180.0° |
| C07 | N03 | C02 | O01 | 11.4° | 2.6° |
| C07 | N03 | C02 | C13 | 175.7° | 177.4° |
| C07 | N03 | C04 | H042 | 112.0° | 142.9° |
| C07 | N03 | C04 | H041 | 125.8° | 94.9° |
| N03 | C07 | C06 | H2 | 93.2° | 96.3° |
| N03 | C07 | C06 | H061 | 145.5° | 140.5° |
| N03 | C07 | C08 | H081 | 55.0° | 177.6° |
| N03 | C07 | C08 | H082 | 63.6° | 57.6° |
| N03 | C07 | C12 | H121 | 63.2° | 57.6° |
| N03 | C07 | C12 | H122 | 54.6° | 177.6° |
| C04 | N03 | C02 | O01 | 179.0° | 177.3° |
| C04 | N03 | C02 | C13 | 14.8° | 2.7° |
| N03 | C04 | H042 | H041 | 123.1° | 122.2° |
| N03 | C04 | C05 | H1 | 108.7° | 155.0° |
| N03 | C04 | C05 | H051 | 130.7° | 81.2° |
| N03 | C02 | O01 | C13 | 165.2° | 180.0° |
| N03 | C02 | C13 | C21 | 54.4° | 180.0° |
| N03 | C02 | C13 | N14 | 134.9° | 0.3° |
| C02 | N03 | C04 | H042 | 58.4° | 37.1° |
| C02 | N03 | C04 | H041 | 63.8° | 85.1° |
| O01 | C02 | C13 | C21 | 110.9° | 0.0° |
| O01 | C02 | C13 | N14 | 59.8° | 179.7° |
| C02 | C13 | C21 | N14 | 170.6° | 179.7° |
| C02 | C13 | C21 | C20 | 10.0° | 0.2° |
| C02 | C13 | C21 | C17 | 167.9° | 179.7° |
| C02 | C13 | N14 | C15 | 167.4° | 179.7° |
| C13 | C21 | C20 | C17 | 178.0° | 179.9° |
| C13 | C21 | C20 | C19 | 180.0° | 180.0° |
| C21 | C13 | N14 | C15 | 3.7° | 0.0° |
| C13 | C21 | C17 | N18 | 178.1° | 180.0° |
| C13 | C21 | C17 | N16 | 0.8° | 0.1° |
| C13 | C21 | C20 | H201 | 0.0° | 0.1° |
| N14 | C13 | C21 | C20 | 179.4° | 179.9° |
| N14 | C13 | C21 | C17 | 2.7° | 0.0° |
| C13 | N14 | C15 | N16 | 2.9° | 0.0° |
| C13 | N14 | C15 | H151 | 177.2° | 180.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C21 | C20 | C19 | N18 | 3.6° | 0.0° |
| C20 | C21 | C17 | N18 | 0.4° | 0.1° |
| C20 | C21 | C17 | N16 | 179.3° | 180.0° |
| C21 | C20 | C19 | H191 | 176.4° | 180.0° |
| C19 | C20 | C21 | C17 | 2.0° | 0.1° |
| C20 | C19 | N18 | H191 | 180.0° | 180.0° |
| C20 | C19 | N18 | C17 | 4.0° | 0.0° |
| C20 | C19 | N18 | H181 | 175.9° | 180.0° |
| C21 | C17 | N18 | C19 | 2.7° | 0.0° |
| C21 | C17 | N18 | N16 | 178.7° | 179.9° |
| C21 | C17 | N16 | C15 | 0.2° | 0.1° |
| C17 | C21 | C20 | H201 | 178.0° | 180.0° |
| C21 | C17 | N18 | H181 | 177.3° | 180.0° |
| N14 | C15 | N16 | C17 | 0.8° | 0.0° |
| N14 | C15 | N16 | H151 | 180.0° | 180.0° |
| C19 | N18 | C17 | H181 | 180.0° | 180.0° |
| C19 | N18 | C17 | N16 | 178.6° | 180.0° |
| N18 | C19 | C20 | H201 | 176.4° | 180.0° |
| N18 | C17 | N16 | C15 | 178.7° | 180.0° |
| C17 | N18 | C19 | H191 | 175.9° | 180.0° |
| C17 | N16 | C15 | H151 | 179.2° | 180.0° |
| N16 | C17 | N18 | H181 | 1.4° | 0.1° |
| H101 | C10 | C09 | H091 | 59.9° | 179.7° |
| H101 | C10 | C09 | H092 | 59.5° | 60.3° |
| H101 | C10 | C11 | H112 | 52.6° | 60.2° |
| H101 | C10 | C11 | H111 | 66.2° | 179.7° |
| H102 | C10 | C09 | H091 | 60.4° | 60.4° |
| H102 | C10 | C09 | H092 | 179.8° | 59.6° |
| H102 | C10 | C11 | H112 | 173.0° | 59.7° |
| H102 | C10 | C11 | H111 | 54.1° | 60.4° |
| H201 | C20 | C19 | H191 | 3.6° | 0.0° |
| H042 | C04 | C05 | H1 | 10.3° | 86.2° |
| H042 | C04 | C05 | H051 | 110.4° | 37.6° |
| H041 | C04 | C05 | H1 | 132.4° | 36.1° |
| H041 | C04 | C05 | H051 | 11.7° | 159.9° |
| H1 | C05 | C06 | H2 | 143.5° | 35.0° |
| H1 | C05 | C06 | H061 | 22.3° | 88.2° |
| H051 | C05 | C06 | H2 | 22.8° | 158.8° |
| H051 | C05 | C06 | H061 | 98.4° | 35.6° |
| H081 | C08 | C09 | H091 | 58.4° | 179.6° |
| H081 | C08 | C09 | H092 | 177.8° | 59.5° |
| H082 | C08 | C09 | H091 | 60.2° | 59.5° |
| H082 | C08 | C09 | H092 | 59.2° | 60.5° |
| H112 | C11 | C12 | H121 | 46.1° | 60.5° |
| H112 | C11 | C12 | H122 | 163.8° | 59.5° |
| H111 | C11 | C12 | H121 | 72.8° | 59.5° |
| H111 | C11 | C12 | H122 | 44.9° | 179.5° |
| H191 | C19 | N18 | H181 | 4.1° | 0.0° |
