XCM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C18 | C21 | sing | 1.51Å | 1.55Å | |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.35Å | 1.36Å | Aromatic |
| C30 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | N29 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C02 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| N29 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| N15 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| F26 | C25 | sing | 1.40Å | 1.37Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.47Å | 1.52Å | |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C13 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | F27 | sing | 1.40Å | 1.35Å | |
| C25 | F28 | sing | 1.40Å | 1.35Å | |
| N05 | C04 | sing | 1.35Å | 1.46Å | |
| N05 | C06 | sing | 1.47Å | 1.47Å | |
| C04 | O14 | doub | 1.22Å | 1.18Å | |
| C11 | N10 | sing | 1.35Å | 1.33Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C08 | C06 | sing | 1.51Å | 1.54Å | |
| C08 | N09 | doub | 1.31Å | 1.34Å | Aromatic |
| N10 | N09 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | 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) |
| C19 | C20 | C18 | 59.3° | 60.0° |
| C20 | C19 | C18 | 60.5° | 60.0° |
| C19 | C20 | H201 | 120.1° | 117.5° |
| C19 | C20 | H202 | 120.1° | 117.5° |
| C20 | C19 | H191 | 119.9° | 117.5° |
| C20 | C19 | H192 | 119.9° | 117.5° |
| C20 | C18 | C19 | 60.2° | 60.0° |
| C20 | C18 | C17 | 135.4° | 117.5° |
| C20 | C18 | C21 | 99.3° | 117.5° |
| C18 | C20 | H201 | 120.1° | 117.5° |
| C18 | C20 | H202 | 120.1° | 117.5° |
| C19 | C18 | C17 | 101.7° | 117.5° |
| C19 | C18 | C21 | 130.6° | 117.5° |
| C18 | C19 | H191 | 119.9° | 117.5° |
| C18 | C19 | H192 | 119.9° | 117.5° |
| C17 | C18 | C21 | 120.0° | 115.6° |
| C18 | C17 | C16 | 122.9° | 126.1° |
| C18 | C17 | C02 | 126.6° | 126.1° |
| C18 | C21 | C30 | 123.9° | 120.4° |
| C18 | C21 | C22 | 116.8° | 120.4° |
| C17 | C16 | N15 | 105.3° | 108.9° |
| C16 | C17 | C02 | 110.5° | 107.8° |
| C17 | C16 | H161 | 127.3° | 125.5° |
| C16 | N15 | C03 | 110.5° | 108.7° |
| N15 | C16 | H161 | 127.4° | 125.6° |
| C16 | N15 | H151 | 124.8° | 125.7° |
| C21 | C30 | N29 | 119.5° | 120.8° |
| C30 | C21 | C22 | 119.2° | 119.2° |
| C21 | C30 | H301 | 120.3° | 119.6° |
| C30 | N29 | C24 | 122.7° | 121.7° |
| N29 | C30 | H301 | 120.3° | 119.6° |
| C17 | C02 | C03 | 106.0° | 107.1° |
| C17 | C02 | C01 | 125.6° | 126.5° |
| C21 | C22 | C23 | 119.4° | 118.4° |
| C21 | C22 | H221 | 120.3° | 120.8° |
| N29 | C24 | C23 | 122.8° | 120.8° |
| N29 | C24 | C25 | 115.5° | 119.6° |
| N15 | C03 | C02 | 107.7° | 107.5° |
| N15 | C03 | C04 | 123.8° | 126.2° |
| C03 | N15 | H151 | 124.8° | 125.7° |
| C03 | C02 | C01 | 128.5° | 126.4° |
| C02 | C03 | C04 | 128.4° | 126.3° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| F26 | C25 | C24 | 112.5° | 109.5° |
| F26 | C25 | F27 | 108.3° | 109.5° |
| F26 | C25 | F28 | 110.2° | 109.5° |
| C22 | C23 | C24 | 116.3° | 119.2° |
| C23 | C22 | H221 | 120.3° | 120.8° |
| C22 | C23 | H231 | 121.8° | 120.4° |
| C03 | C04 | N05 | 115.1° | 120.0° |
| C03 | C04 | O14 | 123.8° | 120.0° |
| C23 | C24 | C25 | 121.7° | 119.6° |
| C24 | C23 | H231 | 121.9° | 120.4° |
| C24 | C25 | F27 | 105.4° | 109.4° |
| C24 | C25 | F28 | 107.5° | 109.4° |
| C12 | C11 | C13 | 130.4° | 126.1° |
| C12 | C11 | N10 | 123.3° | 126.1° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C13 | C08 | 106.7° | 107.9° |
| C13 | C11 | N10 | 106.3° | 107.7° |
| C11 | C13 | H131 | 126.7° | 126.1° |
| C13 | C08 | C06 | 129.8° | 125.9° |
| C13 | C08 | N09 | 108.2° | 108.2° |
| C08 | C13 | H131 | 126.7° | 126.0° |
| F27 | C25 | F28 | 112.9° | 109.5° |
| C04 | N05 | C06 | 120.1° | 120.0° |
| N05 | C04 | O14 | 121.0° | 120.0° |
| C04 | N05 | H051 | 120.0° | 120.0° |
| N05 | C06 | C07 | 108.4° | 109.5° |
| N05 | C06 | C08 | 105.6° | 109.5° |
| N05 | C06 | H061 | 109.5° | 109.5° |
| C06 | N05 | H051 | 119.9° | 120.0° |
| C11 | N10 | N09 | 111.8° | 108.0° |
| C11 | N10 | H101 | 124.1° | 126.0° |
| C07 | C06 | C08 | 116.1° | 109.5° |
| C07 | C06 | H061 | 108.6° | 109.5° |
| C06 | C07 | H072 | 109.5° | 109.5° |
| C06 | C07 | H073 | 109.5° | 109.5° |
| C06 | C07 | H071 | 109.5° | 109.4° |
| C06 | C08 | N09 | 122.0° | 125.9° |
| C08 | C06 | H061 | 108.5° | 109.5° |
| C08 | N09 | N10 | 107.1° | 108.1° |
| N09 | N10 | H101 | 124.1° | 126.0° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 115.6° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H072 | C07 | H073 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H073 | C07 | H071 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C18 | H201 | 109.3° | 107.5° |
| C19 | C20 | C18 | H202 | 109.3° | 107.5° |
| C20 | C19 | C18 | H191 | 109.6° | 107.5° |
| C20 | C19 | C18 | H192 | 109.6° | 107.5° |
| C19 | C20 | C18 | C17 | 75.7° | 107.5° |
| C19 | C20 | C18 | C21 | 131.8° | 107.5° |
| C19 | C20 | H201 | H202 | 145.1° | 145.7° |
| C20 | C19 | H191 | H192 | 144.5° | 145.7° |
| C20 | C18 | C17 | C21 | 148.3° | 145.6° |
| C20 | C18 | C17 | C16 | 48.5° | 115.0° |
| C20 | C18 | C21 | C30 | 39.0° | 5.8° |
| C20 | C18 | C17 | C02 | 130.6° | 65.0° |
| C20 | C18 | C21 | C22 | 145.3° | 173.9° |
| C18 | C20 | H201 | H202 | 145.1° | 145.7° |
| C19 | C18 | C17 | C21 | 152.5° | 145.8° |
| C19 | C18 | C17 | C16 | 107.7° | 46.4° |
| C19 | C18 | C21 | C30 | 19.5° | 74.4° |
| C19 | C18 | C17 | C02 | 71.4° | 133.6° |
| C19 | C18 | C21 | C22 | 156.2° | 105.4° |
| C18 | C19 | H191 | H192 | 144.5° | 145.6° |
| C18 | C17 | C16 | C02 | 179.2° | 180.0° |
| C18 | C17 | C16 | N15 | 179.5° | 180.0° |
| C17 | C18 | C21 | C30 | 163.0° | 139.8° |
| C17 | C18 | C21 | C22 | 12.7° | 40.4° |
| C18 | C17 | C02 | C03 | 179.9° | 180.0° |
| C18 | C17 | C02 | C01 | 1.4° | 0.0° |
| C18 | C17 | C16 | H161 | 0.5° | 0.3° |
| C17 | C18 | C20 | H201 | 175.0° | 0.0° |
| C17 | C18 | C20 | H202 | 33.6° | 145.0° |
| C17 | C18 | C19 | H191 | 26.3° | 0.0° |
| C17 | C18 | C19 | H192 | 114.5° | 145.0° |
| C21 | C18 | C17 | C16 | 99.8° | 99.4° |
| C18 | C21 | C30 | C22 | 175.6° | 179.8° |
| C18 | C21 | C30 | N29 | 179.7° | 179.7° |
| C21 | C18 | C17 | C02 | 81.1° | 80.6° |
| C18 | C21 | C22 | C23 | 179.2° | 179.7° |
| C21 | C18 | C20 | H201 | 22.5° | 145.0° |
| C21 | C18 | C20 | H202 | 119.0° | 0.0° |
| C18 | C21 | C30 | H301 | 0.3° | 0.2° |
| C21 | C18 | C19 | H191 | 174.6° | 145.1° |
| C21 | C18 | C19 | H192 | 33.8° | 0.1° |
| C18 | C21 | C22 | H221 | 0.7° | 0.3° |
| C17 | C16 | N15 | H161 | 180.0° | 179.7° |
| C17 | C16 | N15 | C03 | 0.2° | 0.0° |
| C16 | C17 | C02 | C03 | 0.7° | 0.0° |
| C16 | C17 | C02 | C01 | 179.4° | 180.0° |
| C17 | C16 | N15 | H151 | 179.8° | 179.9° |
| N15 | C16 | C17 | C02 | 0.3° | 0.0° |
| C16 | N15 | C03 | H151 | 180.0° | 180.0° |
| C16 | N15 | C03 | C02 | 0.6° | 0.0° |
| C16 | N15 | C03 | C04 | 178.1° | 179.9° |
| C21 | C30 | N29 | H301 | 180.0° | 180.0° |
| C21 | C30 | N29 | C24 | 2.9° | 0.0° |
| C30 | C21 | C22 | C23 | 3.4° | 0.1° |
| C30 | C21 | C22 | H221 | 176.6° | 180.0° |
| N29 | C30 | C21 | C22 | 4.1° | 0.0° |
| C30 | N29 | C24 | C23 | 0.9° | 0.0° |
| C30 | N29 | C24 | C25 | 179.7° | 180.0° |
| C17 | C02 | C03 | N15 | 0.8° | 0.0° |
| C17 | C02 | C03 | C01 | 178.7° | 180.0° |
| C17 | C02 | C03 | C04 | 178.1° | 179.9° |
| C02 | C17 | C16 | H161 | 179.7° | 179.7° |
| C17 | C02 | C01 | H012 | 89.2° | 95.4° |
| C17 | C02 | C01 | H013 | 150.7° | 144.6° |
| C17 | C02 | C01 | H011 | 30.8° | 24.6° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.3° | 0.1° |
| C22 | C21 | C30 | H301 | 175.9° | 180.0° |
| C21 | C22 | C23 | H231 | 178.6° | 180.0° |
| N29 | C24 | C25 | F26 | 65.8° | 149.9° |
| N29 | C24 | C23 | C22 | 0.1° | 0.0° |
| N29 | C24 | C23 | C25 | 179.5° | 179.9° |
| N29 | C24 | C25 | F27 | 52.0° | 90.1° |
| N29 | C24 | C25 | F28 | 172.7° | 30.0° |
| C24 | N29 | C30 | H301 | 177.1° | 179.9° |
| N29 | C24 | C23 | H231 | 179.9° | 179.9° |
| N15 | C03 | C02 | C04 | 177.4° | 179.9° |
| N15 | C03 | C02 | C01 | 179.4° | 180.0° |
| N15 | C03 | C04 | N05 | 7.3° | 0.1° |
| N15 | C03 | C04 | O14 | 174.9° | 180.0° |
| C03 | N15 | C16 | H161 | 179.8° | 179.7° |
| C02 | C03 | C04 | N05 | 169.7° | 180.0° |
| C02 | C03 | C04 | O14 | 8.1° | 0.1° |
| C03 | C02 | C01 | H012 | 89.2° | 84.6° |
| C03 | C02 | C01 | H013 | 30.8° | 35.4° |
| C03 | C02 | C01 | H011 | 150.8° | 155.4° |
| C02 | C03 | N15 | H151 | 179.4° | 179.9° |
| C01 | C02 | C03 | C04 | 3.2° | 0.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| F26 | C25 | C24 | C23 | 113.6° | 30.0° |
| F26 | C25 | C24 | F27 | 117.8° | 120.0° |
| F26 | C25 | C24 | F28 | 121.5° | 120.0° |
| F26 | C25 | F27 | F28 | 122.3° | 120.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 179.5° | 179.9° |
| C03 | C04 | N05 | O14 | 177.9° | 179.9° |
| C03 | C04 | N05 | C06 | 179.3° | 180.0° |
| C03 | C04 | N05 | H051 | 0.8° | 0.0° |
| C04 | C03 | N15 | H151 | 1.8° | 0.0° |
| C23 | C24 | C25 | F27 | 128.5° | 90.0° |
| C23 | C24 | C25 | F28 | 7.8° | 150.0° |
| C24 | C23 | C22 | H221 | 178.6° | 180.0° |
| C24 | C25 | F27 | F28 | 117.1° | 120.0° |
| C25 | C24 | C23 | H231 | 0.5° | 0.0° |
| C12 | C11 | C13 | N10 | 178.6° | 179.9° |
| C12 | C11 | C13 | C08 | 179.8° | 179.8° |
| C12 | C11 | N10 | N09 | 179.5° | 179.9° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C11 | C13 | H131 | 0.2° | 0.2° |
| C12 | C11 | N10 | H101 | 0.5° | 0.1° |
| C11 | C13 | C08 | H131 | 180.0° | 180.0° |
| C11 | C13 | C08 | C06 | 179.0° | 180.0° |
| C11 | C13 | C08 | N09 | 1.1° | 0.3° |
| C13 | C11 | N10 | N09 | 0.7° | 0.0° |
| C13 | C11 | C12 | H121 | 90.9° | 89.9° |
| C13 | C11 | C12 | H122 | 149.1° | 30.0° |
| C13 | C11 | C12 | H123 | 29.1° | 150.1° |
| C13 | C11 | N10 | H101 | 179.2° | 180.0° |
| C13 | C08 | C06 | N05 | 67.0° | 154.7° |
| C08 | C13 | C11 | N10 | 1.1° | 0.1° |
| C13 | C08 | C06 | C07 | 53.1° | 85.3° |
| C13 | C08 | C06 | N09 | 179.8° | 179.7° |
| C13 | C08 | N09 | N10 | 0.7° | 0.3° |
| C13 | C08 | C06 | H061 | 175.7° | 34.7° |
| C04 | N05 | C06 | H051 | 180.0° | 180.0° |
| C04 | N05 | C06 | C07 | 76.9° | 85.0° |
| C04 | N05 | C06 | C08 | 158.1° | 155.0° |
| C04 | N05 | C06 | H061 | 41.4° | 35.0° |
| C06 | N05 | C04 | O14 | 1.3° | 0.0° |
| N05 | C06 | C07 | C08 | 118.6° | 120.0° |
| N05 | C06 | C07 | H061 | 118.9° | 120.0° |
| N05 | C06 | C08 | H061 | 117.3° | 120.0° |
| N05 | C06 | C08 | N09 | 112.8° | 25.0° |
| N05 | C06 | C07 | H072 | 180.0° | 60.0° |
| N05 | C06 | C07 | H073 | 60.0° | 60.0° |
| N05 | C06 | C07 | H071 | 60.0° | 180.0° |
| O14 | C04 | N05 | H051 | 178.7° | 180.0° |
| C11 | N10 | N09 | C08 | 0.0° | 0.2° |
| C11 | N10 | N09 | H101 | 180.0° | 180.0° |
| N10 | C11 | C12 | H121 | 90.7° | 90.0° |
| N10 | C11 | C12 | H122 | 29.3° | 150.1° |
| N10 | C11 | C12 | H123 | 149.3° | 30.1° |
| N10 | C11 | C13 | H131 | 178.9° | 179.9° |
| C07 | C06 | C08 | H061 | 122.6° | 120.0° |
| C07 | C06 | C08 | N09 | 127.1° | 95.0° |
| C06 | C07 | H072 | H073 | 120.0° | 120.0° |
| C06 | C07 | H072 | H071 | 120.0° | 120.0° |
| C06 | C07 | H073 | H071 | 120.0° | 120.0° |
| C07 | C06 | N05 | H051 | 103.1° | 95.0° |
| C06 | C08 | N09 | N10 | 179.5° | 180.0° |
| C08 | C06 | C07 | H072 | 61.4° | 60.0° |
| C08 | C06 | C07 | H073 | 58.6° | 180.0° |
| C08 | C06 | C07 | H071 | 178.6° | 60.0° |
| C06 | C08 | C13 | H131 | 1.0° | 0.1° |
| C08 | C06 | N05 | H051 | 21.9° | 25.0° |
| N09 | C08 | C06 | H061 | 4.5° | 145.0° |
| N09 | C08 | C13 | H131 | 178.9° | 179.8° |
| C08 | N09 | N10 | H101 | 179.9° | 179.8° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H161 | C16 | N15 | H151 | 0.2° | 0.3° |
| H201 | C20 | C19 | H191 | 141.1° | 0.1° |
| H201 | C20 | C19 | H192 | 0.3° | 145.1° |
| H202 | C20 | C19 | H191 | 0.3° | 145.0° |
| H202 | C20 | C19 | H192 | 141.1° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H061 | C06 | C07 | H072 | 61.1° | 180.0° |
| H061 | C06 | C07 | H073 | 178.9° | 60.0° |
| H061 | C06 | C07 | H071 | 58.9° | 60.0° |
| H061 | C06 | N05 | H051 | 138.6° | 145.0° |
| H072 | C07 | H073 | H071 | 120.0° | 120.0° |
| H221 | C22 | C23 | H231 | 1.4° | 0.1° |
