XDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | sing | 1.55Å | 1.37Å | |
| C08 | CA | sing | 1.54Å | 1.62Å | |
| C09 | C10 | sing | 1.55Å | 1.59Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| CA | C05 | sing | 1.54Å | 1.35Å | |
| C10 | C05 | sing | 1.54Å | 1.63Å | |
| O | C | doub | 1.21Å | 1.20Å | |
| C05 | N04 | sing | 1.47Å | 1.51Å | |
| C03 | C | sing | 1.51Å | 1.49Å | |
| C03 | N04 | sing | 1.46Å | 1.44Å | |
| N04 | C11 | sing | 1.35Å | 1.44Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | O24 | doub | 1.21Å | 1.18Å | |
| C12 | N13 | sing | 1.46Å | 1.45Å | |
| N13 | C14 | sing | 1.36Å | 1.33Å | Aromatic |
| N13 | C16 | sing | 1.37Å | 1.32Å | Aromatic |
| C14 | N15 | doub | 1.30Å | 1.34Å | Aromatic |
| N22 | C16 | sing | 1.34Å | 1.41Å | |
| N22 | C20 | doub | 1.31Å | 1.39Å | |
| C16 | C17 | doub | 1.40Å | 1.36Å | Aromatic |
| N15 | C17 | sing | 1.36Å | 1.33Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.48Å | |
| C20 | N21 | sing | 1.37Å | 1.36Å | |
| C20 | N19 | sing | 1.36Å | 1.38Å | |
| N19 | C18 | sing | 1.35Å | 1.38Å | |
| C18 | O23 | doub | 1.22Å | 1.21Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | 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 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | 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) |
| C09 | C08 | CA | 108.2° | 104.2° |
| C08 | C09 | C10 | 106.4° | 102.8° |
| C09 | C08 | H081 | 109.8° | 110.5° |
| C09 | C08 | H082 | 109.8° | 110.4° |
| C08 | C09 | H092 | 110.2° | 110.7° |
| C08 | C09 | H091 | 110.2° | 110.7° |
| C08 | CA | N | 107.3° | 110.0° |
| C08 | CA | C05 | 104.2° | 106.6° |
| C08 | CA | HA | 107.6° | 110.1° |
| CA | C08 | H081 | 109.8° | 110.5° |
| CA | C08 | H082 | 109.8° | 110.5° |
| C09 | C10 | C05 | 102.5° | 104.2° |
| C10 | C09 | H092 | 110.2° | 110.8° |
| C10 | C09 | H091 | 110.2° | 110.8° |
| C09 | C10 | H102 | 111.2° | 110.5° |
| C09 | C10 | H101 | 111.2° | 110.5° |
| N | CA | C05 | 116.6° | 110.0° |
| N | CA | HA | 109.3° | 110.1° |
| CA | N | H | 109.5° | 111.1° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | C05 | C10 | 104.0° | 106.7° |
| CA | C05 | N04 | 117.4° | 110.0° |
| CA | C05 | H051 | 111.2° | 110.0° |
| C05 | CA | HA | 111.3° | 110.0° |
| C10 | C05 | N04 | 107.3° | 110.0° |
| C10 | C05 | H051 | 107.5° | 110.1° |
| C05 | C10 | H102 | 111.2° | 110.4° |
| C05 | C10 | H101 | 111.2° | 110.5° |
| O | C | C03 | 114.5° | 120.0° |
| O | C | OXT | 126.8° | 120.0° |
| C05 | N04 | C03 | 121.2° | 120.0° |
| C05 | N04 | C11 | 120.9° | 120.0° |
| N04 | C05 | H051 | 108.9° | 110.0° |
| C | C03 | N04 | 117.1° | 109.5° |
| C | C03 | H031 | 107.5° | 109.4° |
| C | C03 | H032 | 107.5° | 109.5° |
| C03 | C | OXT | 117.6° | 120.0° |
| C03 | N04 | C11 | 117.6° | 120.0° |
| N04 | C03 | H031 | 107.5° | 109.5° |
| N04 | C03 | H032 | 107.5° | 109.5° |
| N04 | C11 | C12 | 116.7° | 120.0° |
| N04 | C11 | O24 | 120.6° | 120.0° |
| C12 | C11 | O24 | 122.7° | 119.9° |
| C11 | C12 | N13 | 111.7° | 109.5° |
| C11 | C12 | H122 | 108.9° | 109.4° |
| C11 | C12 | H121 | 108.9° | 109.5° |
| C12 | N13 | C14 | 128.5° | 126.3° |
| C12 | N13 | C16 | 122.5° | 126.3° |
| N13 | C12 | H122 | 108.9° | 109.5° |
| N13 | C12 | H121 | 108.9° | 109.5° |
| C14 | N13 | C16 | 109.0° | 107.5° |
| N13 | C14 | N15 | 109.0° | 109.8° |
| N13 | C14 | H141 | 125.5° | 125.1° |
| N13 | C16 | N22 | 127.0° | 134.2° |
| N13 | C16 | C17 | 106.3° | 106.1° |
| C14 | N15 | C17 | 106.3° | 109.3° |
| N15 | C14 | H141 | 125.5° | 125.1° |
| C16 | N22 | C20 | 114.2° | 121.1° |
| N22 | C16 | C17 | 126.7° | 119.7° |
| N22 | C20 | N21 | 119.8° | 119.0° |
| N22 | C20 | N19 | 121.6° | 121.9° |
| C16 | C17 | N15 | 109.4° | 107.3° |
| C16 | C17 | C18 | 117.9° | 118.6° |
| N15 | C17 | C18 | 132.8° | 134.1° |
| C17 | C18 | N19 | 114.7° | 118.3° |
| C17 | C18 | O23 | 125.7° | 120.8° |
| N21 | C20 | N19 | 118.6° | 119.1° |
| C20 | N21 | H211 | 120.0° | 120.0° |
| C20 | N21 | H212 | 120.0° | 120.0° |
| C20 | N19 | C18 | 124.8° | 120.3° |
| C20 | N19 | H191 | 117.6° | 119.8° |
| N19 | C18 | O23 | 119.6° | 120.8° |
| C18 | N19 | H191 | 117.6° | 119.8° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 110.6° |
| H092 | C09 | H091 | 109.5° | 110.8° |
| H102 | C10 | H101 | 109.5° | 110.6° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 110.9° |
| H211 | N21 | H212 | 120.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | CA | H081 | 119.8° | 118.7° |
| C09 | C08 | CA | H082 | 119.8° | 118.6° |
| C08 | C09 | C10 | H092 | 119.5° | 118.2° |
| C08 | C09 | C10 | H091 | 119.5° | 118.3° |
| C09 | C08 | CA | N | 159.9° | 142.9° |
| C09 | C08 | CA | C05 | 35.6° | 23.6° |
| C08 | C09 | C10 | C05 | 6.9° | 37.9° |
| C09 | C08 | CA | HA | 82.6° | 95.7° |
| C09 | C08 | H081 | H082 | 120.6° | 122.6° |
| C08 | C09 | H092 | H091 | 121.4° | 123.3° |
| C08 | C09 | C10 | H102 | 111.9° | 80.7° |
| C08 | C09 | C10 | H101 | 125.8° | 156.6° |
| CA | C08 | C09 | C10 | 14.5° | 37.9° |
| C08 | CA | N | C05 | 116.3° | 117.1° |
| C08 | CA | N | HA | 116.4° | 121.5° |
| C08 | CA | C05 | HA | 115.7° | 119.3° |
| C08 | CA | C05 | C10 | 37.5° | 0.0° |
| C08 | CA | C05 | N04 | 155.8° | 119.3° |
| C08 | CA | C05 | H051 | 77.8° | 119.4° |
| CA | C08 | H081 | H082 | 120.6° | 122.6° |
| CA | C08 | C09 | H092 | 105.1° | 80.4° |
| CA | C08 | C09 | H091 | 134.0° | 156.3° |
| C08 | CA | N | H | 180.0° | 62.8° |
| C08 | CA | N | H2 | 60.0° | 173.2° |
| C09 | C10 | C05 | CA | 29.7° | 23.6° |
| C09 | C10 | C05 | H102 | 118.9° | 118.6° |
| C09 | C10 | C05 | H101 | 118.9° | 118.7° |
| C09 | C10 | C05 | N04 | 154.8° | 95.7° |
| C09 | C10 | C05 | H051 | 88.3° | 142.9° |
| C10 | C09 | C08 | H081 | 105.4° | 156.6° |
| C10 | C09 | C08 | H082 | 134.3° | 80.7° |
| C10 | C09 | H092 | H091 | 121.4° | 123.4° |
| C09 | C10 | H102 | H101 | 123.3° | 122.7° |
| N | CA | C05 | HA | 126.3° | 121.5° |
| N | CA | C05 | C10 | 155.6° | 119.3° |
| N | CA | C05 | N04 | 86.1° | 121.4° |
| N | CA | C05 | H051 | 40.2° | 0.1° |
| N | CA | C08 | H081 | 40.1° | 98.5° |
| N | CA | C08 | H082 | 80.3° | 24.3° |
| CA | N | H | H2 | 120.0° | 124.0° |
| CA | C05 | C10 | N04 | 125.1° | 119.3° |
| CA | C05 | C10 | H051 | 118.0° | 119.3° |
| CA | C05 | N04 | H051 | 127.5° | 121.3° |
| CA | C05 | N04 | C03 | 64.4° | 61.9° |
| CA | C05 | N04 | C11 | 109.2° | 118.1° |
| C05 | CA | C08 | H081 | 84.2° | 142.3° |
| C05 | CA | C08 | H082 | 155.4° | 95.0° |
| CA | C05 | C10 | H102 | 89.1° | 95.0° |
| CA | C05 | C10 | H101 | 148.6° | 142.3° |
| C05 | CA | N | H | 63.7° | 180.0° |
| C05 | CA | N | H2 | 56.3° | 56.1° |
| C10 | C05 | N04 | H051 | 116.0° | 121.5° |
| C10 | C05 | N04 | C03 | 52.2° | 55.3° |
| C10 | C05 | N04 | C11 | 134.2° | 124.6° |
| C10 | C05 | CA | HA | 78.1° | 119.3° |
| C05 | C10 | C09 | H092 | 126.5° | 80.3° |
| C05 | C10 | C09 | H091 | 112.6° | 156.2° |
| C05 | C10 | H102 | H101 | 123.2° | 122.6° |
| O | C | C03 | OXT | 168.7° | 179.7° |
| O | C | C03 | N04 | 171.9° | 6.1° |
| O | C | C03 | H031 | 50.8° | 126.0° |
| O | C | C03 | H032 | 67.0° | 114.0° |
| O | C | OXT | HXT | 0.0° | 0.3° |
| C05 | N04 | C03 | C | 105.7° | 95.5° |
| C05 | N04 | C03 | C11 | 173.8° | 180.0° |
| C05 | N04 | C11 | C12 | 1.7° | 5.2° |
| C05 | N04 | C11 | O24 | 178.3° | 174.9° |
| C05 | N04 | C03 | H031 | 15.4° | 24.4° |
| C05 | N04 | C03 | H032 | 133.2° | 144.5° |
| N04 | C05 | CA | HA | 40.2° | 0.0° |
| N04 | C05 | C10 | H102 | 35.9° | 145.7° |
| N04 | C05 | C10 | H101 | 86.3° | 23.0° |
| C | C03 | N04 | H031 | 121.1° | 119.9° |
| C | C03 | N04 | H032 | 121.1° | 120.0° |
| C | C03 | N04 | C11 | 80.5° | 84.5° |
| C | C03 | H031 | H032 | 116.5° | 120.0° |
| C03 | C | OXT | HXT | 167.2° | 180.0° |
| C03 | N04 | C11 | C12 | 175.5° | 174.8° |
| C03 | N04 | C11 | O24 | 4.5° | 5.1° |
| N04 | C03 | H031 | H032 | 116.5° | 120.1° |
| C03 | N04 | C05 | H051 | 168.2° | 176.8° |
| N04 | C03 | C | OXT | 3.2° | 174.3° |
| N04 | C11 | C12 | O24 | 180.0° | 179.9° |
| N04 | C11 | C12 | N13 | 177.2° | 174.8° |
| C11 | N04 | C03 | H031 | 158.4° | 155.6° |
| C11 | N04 | C03 | H032 | 40.7° | 35.5° |
| C11 | N04 | C05 | H051 | 18.2° | 3.2° |
| N04 | C11 | C12 | H122 | 56.9° | 65.1° |
| N04 | C11 | C12 | H121 | 62.5° | 54.8° |
| C11 | C12 | N13 | H122 | 120.3° | 120.0° |
| C11 | C12 | N13 | H121 | 120.4° | 120.0° |
| C11 | C12 | N13 | C14 | 85.8° | 94.9° |
| C11 | C12 | N13 | C16 | 93.7° | 85.0° |
| C11 | C12 | H122 | H121 | 119.0° | 119.9° |
| O24 | C11 | C12 | N13 | 2.9° | 5.1° |
| O24 | C11 | C12 | H122 | 123.2° | 114.9° |
| O24 | C11 | C12 | H121 | 117.5° | 125.1° |
| C12 | N13 | C14 | C16 | 179.5° | 179.9° |
| C12 | N13 | C14 | N15 | 179.9° | 179.9° |
| C12 | N13 | C16 | N22 | 0.1° | 0.1° |
| C12 | N13 | C16 | C17 | 179.4° | 179.7° |
| N13 | C12 | H122 | H121 | 119.0° | 120.0° |
| C12 | N13 | C14 | H141 | 0.2° | 0.3° |
| N13 | C14 | N15 | H141 | 180.0° | 179.7° |
| C14 | N13 | C16 | N22 | 179.5° | 179.8° |
| C14 | N13 | C16 | C17 | 1.1° | 0.2° |
| N13 | C14 | N15 | C17 | 0.1° | 0.2° |
| C14 | N13 | C12 | H122 | 153.9° | 145.1° |
| C14 | N13 | C12 | H121 | 34.6° | 25.1° |
| C16 | N13 | C14 | N15 | 0.6° | 0.0° |
| N13 | C16 | N22 | C17 | 179.4° | 179.6° |
| N13 | C16 | N22 | C20 | 179.6° | 179.8° |
| N13 | C16 | C17 | N15 | 1.1° | 0.3° |
| N13 | C16 | C17 | C18 | 179.0° | 180.0° |
| C16 | N13 | C12 | H122 | 26.6° | 35.0° |
| C16 | N13 | C12 | H121 | 146.0° | 155.0° |
| C16 | N13 | C14 | H141 | 179.3° | 179.7° |
| C14 | N15 | C17 | C16 | 0.7° | 0.4° |
| C14 | N15 | C17 | C18 | 179.4° | 180.0° |
| N22 | C16 | C17 | N15 | 179.4° | 180.0° |
| N22 | C16 | C17 | C18 | 0.5° | 0.3° |
| C16 | N22 | C20 | N21 | 178.5° | 179.7° |
| C16 | N22 | C20 | N19 | 2.1° | 0.7° |
| C20 | N22 | C16 | C17 | 1.0° | 0.7° |
| N22 | C20 | N21 | N19 | 179.3° | 179.6° |
| N22 | C20 | N19 | C18 | 2.0° | 0.4° |
| N22 | C20 | N19 | H191 | 178.0° | 179.9° |
| N22 | C20 | N21 | H211 | 0.0° | 179.7° |
| N22 | C20 | N21 | H212 | 180.0° | 0.3° |
| C16 | C17 | N15 | C18 | 179.8° | 179.6° |
| C16 | C17 | C18 | N19 | 0.8° | 0.0° |
| C16 | C17 | C18 | O23 | 179.3° | 180.0° |
| N15 | C17 | C18 | N19 | 179.1° | 179.6° |
| N15 | C17 | C18 | O23 | 0.8° | 0.4° |
| C17 | N15 | C14 | H141 | 180.0° | 179.9° |
| C17 | C18 | N19 | C20 | 0.4° | 0.1° |
| C17 | C18 | N19 | O23 | 179.9° | 180.0° |
| C17 | C18 | N19 | H191 | 179.6° | 179.6° |
| N21 | C20 | N19 | C18 | 178.7° | 180.0° |
| N21 | C20 | N19 | H191 | 1.3° | 0.5° |
| C20 | N21 | H211 | H212 | 180.0° | 180.0° |
| C20 | N19 | C18 | H191 | 180.0° | 179.5° |
| C20 | N19 | C18 | O23 | 179.5° | 179.9° |
| N19 | C20 | N21 | H211 | 179.4° | 0.0° |
| N19 | C20 | N21 | H212 | 0.7° | 180.0° |
| O23 | C18 | N19 | H191 | 0.5° | 0.4° |
| H031 | C03 | C | OXT | 117.9° | 54.3° |
| H032 | C03 | C | OXT | 124.3° | 65.7° |
| H051 | C05 | CA | HA | 166.5° | 121.3° |
| H051 | C05 | C10 | H102 | 152.9° | 24.3° |
| H051 | C05 | C10 | H101 | 30.6° | 98.4° |
| HA | CA | C08 | H081 | 157.6° | 23.0° |
| HA | CA | C08 | H082 | 37.2° | 145.7° |
| HA | CA | N | H | 63.5° | 58.6° |
| HA | CA | N | H2 | 176.4° | 65.3° |
| H081 | C08 | C09 | H092 | 135.1° | 38.3° |
| H081 | C08 | C09 | H091 | 14.1° | 85.0° |
| H082 | C08 | C09 | H092 | 14.7° | 161.0° |
| H082 | C08 | C09 | H091 | 106.2° | 37.7° |
| H092 | C09 | C10 | H102 | 7.6° | 161.1° |
| H092 | C09 | C10 | H101 | 114.7° | 38.4° |
| H091 | C09 | C10 | H102 | 128.5° | 37.6° |
| H091 | C09 | C10 | H101 | 6.3° | 85.1° |
