XDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | sing | 1.55Å | 1.57Å | |
| C09 | C10 | sing | 1.55Å | 1.57Å | |
| C08 | CA | sing | 1.54Å | 1.54Å | |
| C10 | C05 | sing | 1.54Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| CA | C05 | sing | 1.54Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| C | C03 | sing | 1.51Å | 1.34Å | |
| C03 | N04 | sing | 1.47Å | 1.48Å | |
| C05 | N04 | sing | 1.46Å | 1.47Å | |
| N04 | C11 | sing | 1.35Å | 1.41Å | |
| C11 | O22 | doub | 1.21Å | 1.19Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | N13 | sing | 1.46Å | 1.45Å | |
| O21 | C14 | doub | 1.22Å | 1.19Å | |
| N13 | C14 | sing | 1.35Å | 1.41Å | |
| N13 | C18 | sing | 1.37Å | 1.44Å | |
| C14 | N15 | sing | 1.35Å | 1.39Å | |
| C18 | C17 | doub | 1.35Å | 1.34Å | |
| N15 | C16 | sing | 1.35Å | 1.39Å | |
| C17 | C16 | sing | 1.42Å | 1.48Å | |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| C16 | O20 | doub | 1.22Å | 1.21Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 107.1° | 102.8° |
| C09 | C08 | CA | 105.5° | 104.1° |
| C09 | C08 | H081 | 110.5° | 110.5° |
| C09 | C08 | H082 | 110.4° | 110.6° |
| C08 | C09 | H092 | 110.1° | 110.8° |
| C08 | C09 | H091 | 110.0° | 110.7° |
| C09 | C10 | C05 | 103.5° | 104.1° |
| C10 | C09 | H092 | 110.1° | 110.8° |
| C10 | C09 | H091 | 110.1° | 110.8° |
| C09 | C10 | H101 | 110.9° | 110.5° |
| C09 | C10 | H102 | 110.9° | 110.5° |
| C08 | CA | C05 | 107.2° | 106.6° |
| C08 | CA | N | 111.1° | 110.0° |
| C08 | CA | HA | 108.5° | 110.0° |
| CA | C08 | H081 | 110.5° | 110.5° |
| CA | C08 | H082 | 110.5° | 110.5° |
| C10 | C05 | CA | 106.2° | 106.7° |
| C10 | C05 | N04 | 109.7° | 110.1° |
| C10 | C05 | H051 | 108.6° | 110.0° |
| C05 | C10 | H101 | 110.9° | 110.6° |
| C05 | C10 | H102 | 110.9° | 110.5° |
| O | C | C03 | 118.9° | 120.0° |
| O | C | OXT | 123.8° | 120.0° |
| C05 | CA | N | 112.2° | 110.1° |
| CA | C05 | N04 | 114.2° | 110.1° |
| CA | C05 | H051 | 108.6° | 110.0° |
| C05 | CA | HA | 108.5° | 110.1° |
| N | CA | HA | 109.2° | 110.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| C | C03 | N04 | 122.4° | 109.5° |
| C | C03 | H032 | 106.1° | 109.5° |
| C | C03 | H031 | 106.1° | 109.4° |
| C03 | C | OXT | 114.4° | 120.0° |
| C03 | N04 | C05 | 120.6° | 120.0° |
| C03 | N04 | C11 | 119.2° | 120.0° |
| N04 | C03 | H032 | 106.2° | 109.5° |
| N04 | C03 | H031 | 106.2° | 109.5° |
| C05 | N04 | C11 | 120.2° | 120.1° |
| N04 | C05 | H051 | 109.4° | 110.0° |
| N04 | C11 | O22 | 121.7° | 120.0° |
| N04 | C11 | C12 | 119.3° | 120.0° |
| O22 | C11 | C12 | 118.9° | 120.0° |
| C11 | C12 | N13 | 113.1° | 109.5° |
| C11 | C12 | H121 | 108.6° | 109.5° |
| C11 | C12 | H122 | 108.5° | 109.4° |
| C12 | N13 | C14 | 117.9° | 119.7° |
| C12 | N13 | C18 | 120.2° | 119.7° |
| N13 | C12 | H121 | 108.5° | 109.5° |
| N13 | C12 | H122 | 108.6° | 109.5° |
| O21 | C14 | N13 | 123.2° | 119.5° |
| O21 | C14 | N15 | 120.8° | 119.6° |
| C14 | N13 | C18 | 121.9° | 120.6° |
| N13 | C14 | N15 | 115.9° | 120.9° |
| N13 | C18 | C17 | 120.7° | 119.7° |
| N13 | C18 | H181 | 119.7° | 120.2° |
| C14 | N15 | C16 | 124.8° | 120.3° |
| C14 | N15 | H151 | 117.6° | 119.9° |
| C18 | C17 | C16 | 119.3° | 119.1° |
| C18 | C17 | C19 | 121.7° | 120.4° |
| C17 | C18 | H181 | 119.7° | 120.1° |
| N15 | C16 | C17 | 117.4° | 119.3° |
| N15 | C16 | O20 | 119.9° | 120.3° |
| C16 | N15 | H151 | 117.6° | 119.8° |
| C16 | C17 | C19 | 119.0° | 120.4° |
| C17 | C16 | O20 | 122.7° | 120.3° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.5° | 109.4° |
| C17 | C19 | H193 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 110.5° |
| H092 | C09 | H091 | 109.5° | 110.8° |
| H101 | C10 | H102 | 109.5° | 110.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.4° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H092 | 119.6° | 118.4° |
| C08 | C09 | C10 | H091 | 119.6° | 118.2° |
| C09 | C08 | CA | H081 | 119.4° | 118.7° |
| C09 | C08 | CA | H082 | 119.4° | 118.7° |
| C08 | C09 | C10 | C05 | 24.1° | 38.0° |
| C09 | C08 | CA | C05 | 13.6° | 23.6° |
| C09 | C08 | CA | N | 136.6° | 142.9° |
| C09 | C08 | CA | HA | 103.4° | 95.8° |
| C09 | C08 | H081 | H082 | 121.8° | 122.7° |
| C08 | C09 | H092 | H091 | 121.1° | 123.2° |
| C08 | C09 | C10 | H101 | 95.0° | 80.7° |
| C08 | C09 | C10 | H102 | 143.1° | 156.6° |
| C10 | C09 | C08 | CA | 6.6° | 38.0° |
| C09 | C10 | C05 | H101 | 119.0° | 118.7° |
| C09 | C10 | C05 | H102 | 119.0° | 118.6° |
| C09 | C10 | C05 | CA | 32.6° | 23.7° |
| C09 | C10 | C05 | N04 | 156.5° | 95.7° |
| C09 | C10 | C05 | H051 | 84.0° | 142.9° |
| C10 | C09 | C08 | H081 | 126.0° | 156.6° |
| C10 | C09 | C08 | H082 | 112.7° | 80.7° |
| C10 | C09 | H092 | H091 | 121.1° | 123.4° |
| C09 | C10 | H101 | H102 | 122.8° | 122.6° |
| C08 | CA | C05 | C10 | 29.5° | 0.1° |
| C08 | CA | C05 | N | 122.3° | 119.3° |
| C08 | CA | C05 | HA | 117.0° | 119.3° |
| C08 | CA | N | HA | 119.6° | 121.3° |
| C08 | CA | C05 | N04 | 150.4° | 119.3° |
| C08 | CA | C05 | H051 | 87.2° | 119.3° |
| CA | C08 | H081 | H082 | 121.8° | 122.6° |
| CA | C08 | C09 | H092 | 126.3° | 80.5° |
| CA | C08 | C09 | H091 | 113.0° | 156.3° |
| C08 | CA | N | H | 180.0° | 62.8° |
| C08 | CA | N | H2 | 60.0° | 173.3° |
| C10 | C05 | CA | N04 | 121.0° | 119.4° |
| C10 | C05 | CA | H051 | 116.6° | 119.3° |
| C10 | C05 | CA | N | 151.8° | 119.2° |
| C10 | C05 | N04 | C03 | 47.5° | 55.7° |
| C10 | C05 | N04 | H051 | 119.1° | 121.4° |
| C10 | C05 | N04 | C11 | 132.3° | 124.2° |
| C10 | C05 | CA | HA | 87.5° | 119.4° |
| C05 | C10 | C09 | H092 | 143.7° | 80.4° |
| C05 | C10 | C09 | H091 | 95.5° | 156.2° |
| C05 | C10 | H101 | H102 | 122.8° | 122.7° |
| O | C | C03 | OXT | 161.4° | 179.8° |
| O | C | C03 | N04 | 163.9° | 6.0° |
| O | C | C03 | H032 | 74.3° | 126.0° |
| O | C | C03 | H031 | 42.1° | 113.9° |
| O | C | OXT | HXT | 0.0° | 0.2° |
| C05 | CA | N | HA | 120.4° | 121.4° |
| CA | C05 | N04 | C03 | 71.5° | 61.5° |
| CA | C05 | N04 | H051 | 121.9° | 121.4° |
| CA | C05 | N04 | C11 | 108.7° | 118.5° |
| C05 | CA | C08 | H081 | 105.7° | 142.2° |
| C05 | CA | C08 | H082 | 133.0° | 95.2° |
| CA | C05 | C10 | H101 | 86.4° | 95.0° |
| CA | C05 | C10 | H102 | 151.7° | 142.3° |
| C05 | CA | N | H | 60.0° | 180.0° |
| C05 | CA | N | H2 | 60.1° | 56.1° |
| N | CA | C05 | N04 | 87.3° | 121.4° |
| N | CA | C05 | H051 | 35.1° | 0.0° |
| N | CA | C08 | H081 | 17.2° | 98.4° |
| N | CA | C08 | H082 | 104.0° | 24.1° |
| CA | N | H | H2 | 120.0° | 124.0° |
| C | C03 | N04 | H032 | 121.8° | 120.0° |
| C | C03 | N04 | H031 | 121.8° | 120.0° |
| C | C03 | N04 | C05 | 119.9° | 95.5° |
| C | C03 | N04 | C11 | 59.8° | 84.4° |
| C | C03 | H032 | H031 | 114.1° | 120.0° |
| C03 | C | OXT | HXT | 160.4° | 180.0° |
| C03 | N04 | C05 | C11 | 179.8° | 180.0° |
| C03 | N04 | C11 | O22 | 0.5° | 175.1° |
| C03 | N04 | C11 | C12 | 179.8° | 5.0° |
| N04 | C03 | H032 | H031 | 114.2° | 120.0° |
| C03 | N04 | C05 | H051 | 166.6° | 177.1° |
| N04 | C03 | C | OXT | 34.6° | 174.2° |
| C05 | N04 | C11 | O22 | 179.7° | 4.9° |
| C05 | N04 | C11 | C12 | 0.4° | 175.0° |
| C05 | N04 | C03 | H032 | 1.8° | 24.5° |
| C05 | N04 | C03 | H031 | 118.3° | 144.5° |
| N04 | C05 | CA | HA | 33.5° | 0.0° |
| N04 | C05 | C10 | H101 | 37.4° | 145.6° |
| N04 | C05 | C10 | H102 | 84.5° | 22.9° |
| N04 | C11 | O22 | C12 | 179.3° | 179.9° |
| N04 | C11 | C12 | N13 | 175.8° | 180.0° |
| C11 | N04 | C03 | H032 | 178.4° | 155.5° |
| C11 | N04 | C03 | H031 | 61.9° | 35.5° |
| C11 | N04 | C05 | H051 | 13.2° | 2.9° |
| N04 | C11 | C12 | H121 | 55.2° | 59.9° |
| N04 | C11 | C12 | H122 | 63.7° | 60.1° |
| O22 | C11 | C12 | N13 | 4.9° | 0.1° |
| O22 | C11 | C12 | H121 | 125.5° | 120.0° |
| O22 | C11 | C12 | H122 | 115.6° | 120.0° |
| C11 | C12 | N13 | H121 | 120.5° | 120.1° |
| C11 | C12 | N13 | H122 | 120.5° | 119.9° |
| C11 | C12 | N13 | C14 | 86.7° | 90.0° |
| C11 | C12 | N13 | C18 | 91.0° | 89.9° |
| C11 | C12 | H121 | H122 | 118.3° | 120.0° |
| C12 | N13 | C14 | O21 | 0.4° | 0.2° |
| C12 | N13 | C14 | C18 | 177.7° | 180.0° |
| C12 | N13 | C14 | N15 | 177.8° | 180.0° |
| C12 | N13 | C18 | C17 | 177.7° | 180.0° |
| N13 | C12 | H121 | H122 | 118.3° | 120.0° |
| C12 | N13 | C18 | H181 | 2.3° | 0.1° |
| O21 | C14 | N13 | N15 | 178.2° | 179.8° |
| O21 | C14 | N13 | C18 | 177.3° | 179.7° |
| O21 | C14 | N15 | C16 | 179.7° | 179.7° |
| O21 | C14 | N15 | H151 | 0.3° | 0.2° |
| C14 | N13 | C18 | C17 | 4.7° | 0.1° |
| N13 | C14 | N15 | C16 | 2.0° | 0.1° |
| C14 | N13 | C12 | H121 | 33.8° | 30.0° |
| C14 | N13 | C12 | H122 | 152.7° | 150.1° |
| C14 | N13 | C18 | H181 | 175.3° | 179.9° |
| N13 | C14 | N15 | H151 | 178.0° | 180.0° |
| C18 | N13 | C14 | N15 | 4.5° | 0.0° |
| N13 | C18 | C17 | H181 | 180.0° | 179.9° |
| N13 | C18 | C17 | C16 | 1.9° | 0.1° |
| N13 | C18 | C17 | C19 | 177.5° | 179.9° |
| C18 | N13 | C12 | H121 | 148.4° | 150.0° |
| C18 | N13 | C12 | H122 | 29.5° | 30.0° |
| C14 | N15 | C16 | H151 | 180.0° | 179.9° |
| C14 | N15 | C16 | C17 | 0.4° | 0.1° |
| C14 | N15 | C16 | O20 | 179.6° | 180.0° |
| C18 | C17 | C16 | N15 | 0.5° | 0.1° |
| C18 | C17 | C16 | C19 | 179.4° | 180.0° |
| C18 | C17 | C16 | O20 | 179.6° | 180.0° |
| C18 | C17 | C19 | H191 | 180.0° | 180.0° |
| C18 | C17 | C19 | H192 | 60.0° | 60.0° |
| C18 | C17 | C19 | H193 | 60.0° | 60.0° |
| N15 | C16 | C17 | O20 | 179.9° | 179.9° |
| N15 | C16 | C17 | C19 | 179.9° | 179.9° |
| C16 | C17 | C18 | H181 | 178.0° | 180.0° |
| C16 | C17 | C19 | H191 | 0.6° | 0.0° |
| C16 | C17 | C19 | H192 | 119.4° | 120.0° |
| C16 | C17 | C19 | H193 | 120.6° | 120.0° |
| C17 | C16 | N15 | H151 | 179.6° | 180.0° |
| C19 | C17 | C16 | O20 | 0.1° | 0.0° |
| C19 | C17 | C18 | H181 | 2.5° | 0.0° |
| C17 | C19 | H191 | H192 | 120.1° | 119.9° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| O20 | C16 | N15 | H151 | 0.4° | 0.1° |
| H032 | C03 | C | OXT | 87.2° | 54.2° |
| H031 | C03 | C | OXT | 156.4° | 65.8° |
| H051 | C05 | CA | HA | 155.9° | 121.4° |
| H051 | C05 | C10 | H101 | 157.0° | 24.3° |
| H051 | C05 | C10 | H102 | 35.1° | 98.4° |
| HA | CA | C08 | H081 | 137.2° | 22.9° |
| HA | CA | C08 | H082 | 16.0° | 145.5° |
| HA | CA | N | H | 60.4° | 58.6° |
| HA | CA | N | H2 | 179.6° | 65.4° |
| H081 | C08 | C09 | H092 | 114.3° | 38.2° |
| H081 | C08 | C09 | H091 | 6.4° | 85.1° |
| H082 | C08 | C09 | H092 | 6.9° | 160.9° |
| H082 | C08 | C09 | H091 | 127.7° | 37.6° |
| H092 | C09 | C10 | H101 | 24.7° | 160.9° |
| H092 | C09 | C10 | H102 | 97.2° | 38.3° |
| H091 | C09 | C10 | H101 | 145.4° | 37.5° |
| H091 | C09 | C10 | H102 | 23.5° | 85.1° |
| H191 | C19 | H192 | H193 | 119.9° | 120.1° |
