A1IZG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| S17 | C15 | sing | 1.81Å | 1.83Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | N14 | sing | 1.46Å | 1.47Å | |
| C18 | C22 | sing | 1.51Å | 1.53Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| C15 | C12 | sing | 1.53Å | 1.56Å | |
| OXT | C | doub | 1.21Å | 1.25Å | |
| N14 | C13 | sing | 1.35Å | 1.38Å | |
| O24 | C22 | doub | 1.21Å | 1.26Å | |
| C22 | O23 | sing | 1.34Å | 1.25Å | |
| N9 | C12 | sing | 1.46Å | 1.45Å | |
| N9 | C8 | sing | 1.35Å | 1.34Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C13 | O16 | doub | 1.21Å | 1.22Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| CB | C11 | sing | 1.53Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| C8 | O7 | doub | 1.21Å | 1.23Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| N9 | H22 | sing | 0.97Å | 1.00Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| S17 | H24 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C21 | 110.4° | 109.5° |
| C20 | C19 | C18 | 111.5° | 109.5° |
| C20 | C19 | H15 | 107.9° | 109.5° |
| C19 | C20 | H16 | 109.5° | 109.5° |
| C19 | C20 | H17 | 109.4° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| S17 | C15 | N14 | 120.1° | 114.1° |
| S17 | C15 | C12 | 115.4° | 114.1° |
| S17 | C15 | H13 | 108.1° | 113.4° |
| C15 | S17 | H24 | 102.0° | 103.0° |
| C21 | C19 | C18 | 111.3° | 109.5° |
| C21 | C19 | H15 | 108.0° | 109.5° |
| C19 | C21 | H19 | 109.5° | 109.5° |
| C19 | C21 | H20 | 109.5° | 109.5° |
| C19 | C21 | H21 | 109.5° | 109.5° |
| C19 | C18 | N14 | 113.7° | 109.5° |
| C19 | C18 | C22 | 112.0° | 109.5° |
| C19 | C18 | H14 | 105.9° | 109.4° |
| C18 | C19 | H15 | 107.6° | 109.5° |
| N14 | C18 | C22 | 111.8° | 109.5° |
| C18 | N14 | C15 | 132.0° | 130.8° |
| C18 | N14 | C13 | 133.8° | 130.9° |
| N14 | C18 | H14 | 106.8° | 109.5° |
| C18 | C22 | O24 | 116.2° | 120.0° |
| C18 | C22 | O23 | 118.4° | 120.0° |
| C22 | C18 | H14 | 106.1° | 109.4° |
| N14 | C15 | C12 | 87.9° | 83.9° |
| C15 | N14 | C13 | 94.2° | 98.2° |
| N14 | C15 | H13 | 112.8° | 114.2° |
| C15 | C12 | N9 | 118.0° | 113.5° |
| C15 | C12 | C13 | 84.9° | 89.0° |
| C15 | C12 | H12 | 111.4° | 113.2° |
| C12 | C15 | H13 | 111.4° | 114.2° |
| OXT | C | CA | 116.9° | 120.0° |
| OXT | C | O | 125.8° | 120.0° |
| N14 | C13 | C12 | 92.4° | 88.9° |
| N14 | C13 | O16 | 131.8° | 135.6° |
| O24 | C22 | O23 | 125.5° | 120.0° |
| C22 | O23 | H23 | 109.5° | 117.0° |
| C12 | N9 | C8 | 121.9° | 120.0° |
| N9 | C12 | C13 | 114.8° | 113.3° |
| N9 | C12 | H12 | 113.1° | 112.5° |
| C12 | N9 | H22 | 119.1° | 120.0° |
| N9 | C8 | C10 | 115.7° | 120.0° |
| N9 | C8 | O7 | 122.6° | 120.0° |
| C8 | N9 | H22 | 119.0° | 120.0° |
| C12 | C13 | O16 | 135.8° | 135.5° |
| C13 | C12 | H12 | 111.7° | 113.3° |
| CA | C | O | 117.3° | 120.0° |
| C | CA | CB | 110.6° | 109.5° |
| C | CA | N | 109.5° | 109.5° |
| C | CA | H4 | 108.5° | 109.5° |
| C | O | H5 | 109.5° | 117.0° |
| C11 | CB | CA | 113.7° | 109.5° |
| CB | C11 | C10 | 113.2° | 109.5° |
| C11 | CB | H6 | 108.4° | 109.5° |
| C11 | CB | H7 | 108.4° | 109.4° |
| CB | C11 | H10 | 108.5° | 109.5° |
| CB | C11 | H11 | 108.5° | 109.4° |
| CB | CA | N | 110.7° | 109.5° |
| CB | CA | H4 | 108.5° | 109.5° |
| CA | CB | H6 | 108.4° | 109.5° |
| CA | CB | H7 | 108.4° | 109.5° |
| C11 | C10 | C8 | 112.2° | 109.5° |
| C11 | C10 | H8 | 108.8° | 109.5° |
| C11 | C10 | H9 | 108.8° | 109.4° |
| C10 | C11 | H10 | 108.5° | 109.5° |
| C10 | C11 | H11 | 108.5° | 109.5° |
| C10 | C8 | O7 | 121.7° | 120.0° |
| C8 | C10 | H8 | 108.8° | 109.5° |
| C8 | C10 | H9 | 108.8° | 109.5° |
| CA | N | H1 | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | H4 | 109.0° | 109.4° |
| H1 | N | H2 | 109.5° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.4° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.4° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C21 | C18 | 124.3° | 120.0° |
| C20 | C19 | C21 | H15 | 117.7° | 120.0° |
| C20 | C19 | C18 | H15 | 118.2° | 120.0° |
| C20 | C19 | C18 | N14 | 150.8° | 173.4° |
| C20 | C19 | C18 | C22 | 81.2° | 66.6° |
| C20 | C19 | C18 | H14 | 34.0° | 53.4° |
| C19 | C20 | H16 | H17 | 120.0° | 120.0° |
| C19 | C20 | H16 | H18 | 120.0° | 120.0° |
| C19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C20 | C19 | C21 | H19 | 180.0° | 49.7° |
| C20 | C19 | C21 | H20 | 60.0° | 70.4° |
| C20 | C19 | C21 | H21 | 60.0° | 169.7° |
| S17 | C15 | N14 | C18 | 67.7° | 66.3° |
| S17 | C15 | N14 | C12 | 118.3° | 113.6° |
| S17 | C15 | N14 | H13 | 129.2° | 132.6° |
| S17 | C15 | C12 | H13 | 123.8° | 132.5° |
| S17 | C15 | N14 | C13 | 112.1° | 113.7° |
| S17 | C15 | C12 | N9 | 1.5° | 1.3° |
| S17 | C15 | C12 | C13 | 117.0° | 113.7° |
| S17 | C15 | C12 | H12 | 131.7° | 131.3° |
| C21 | C19 | C18 | H15 | 118.1° | 120.0° |
| C21 | C19 | C18 | N14 | 85.5° | 66.6° |
| C21 | C19 | C18 | C22 | 42.5° | 53.4° |
| C21 | C19 | C18 | H14 | 157.6° | 173.4° |
| C21 | C19 | C20 | H16 | 180.0° | 60.0° |
| C21 | C19 | C20 | H17 | 60.0° | 180.0° |
| C21 | C19 | C20 | H18 | 60.0° | 60.0° |
| C19 | C21 | H19 | H20 | 120.0° | 120.0° |
| C19 | C21 | H19 | H21 | 120.0° | 120.1° |
| C19 | C21 | H20 | H21 | 120.0° | 120.0° |
| C19 | C18 | N14 | C22 | 128.0° | 120.0° |
| C19 | C18 | N14 | H14 | 116.4° | 120.0° |
| C19 | C18 | C22 | H14 | 115.0° | 119.9° |
| C19 | C18 | N14 | C15 | 11.3° | 112.4° |
| C19 | C18 | N14 | C13 | 168.4° | 67.6° |
| C19 | C18 | C22 | O24 | 63.8° | 120.0° |
| C19 | C18 | C22 | O23 | 116.6° | 60.0° |
| C18 | C19 | C20 | H16 | 55.8° | 180.0° |
| C18 | C19 | C20 | H17 | 64.2° | 60.0° |
| C18 | C19 | C20 | H18 | 175.8° | 60.0° |
| C18 | C19 | C21 | H19 | 55.7° | 169.7° |
| C18 | C19 | C21 | H20 | 175.7° | 49.6° |
| C18 | C19 | C21 | H21 | 64.3° | 70.3° |
| N14 | C18 | C22 | H14 | 116.1° | 120.0° |
| C18 | N14 | C15 | C13 | 179.8° | 180.0° |
| C18 | N14 | C15 | C12 | 174.0° | 180.0° |
| N14 | C18 | C22 | O24 | 167.3° | 0.0° |
| N14 | C18 | C22 | O23 | 12.3° | 180.0° |
| C18 | N14 | C13 | C12 | 173.9° | 180.0° |
| C18 | N14 | C13 | O16 | 6.4° | 0.0° |
| C18 | N14 | C15 | H13 | 61.6° | 66.2° |
| N14 | C18 | C19 | H15 | 32.7° | 53.4° |
| C22 | C18 | N14 | C15 | 116.7° | 127.6° |
| C22 | C18 | N14 | C13 | 63.6° | 52.4° |
| C18 | C22 | O24 | O23 | 179.6° | 180.0° |
| C22 | C18 | C19 | H15 | 160.6° | 173.4° |
| C18 | C22 | O23 | H23 | 179.6° | 180.0° |
| N14 | C15 | C12 | H13 | 113.7° | 113.8° |
| N14 | C15 | C12 | N9 | 121.0° | 115.0° |
| N14 | C15 | C12 | C13 | 5.6° | 0.0° |
| C15 | N14 | C13 | O16 | 173.4° | 180.0° |
| N14 | C15 | C12 | H12 | 105.7° | 115.0° |
| C15 | N14 | C18 | H14 | 127.7° | 7.6° |
| N14 | C15 | S17 | H24 | 180.0° | 180.0° |
| C15 | C12 | N9 | C13 | 97.7° | 99.6° |
| C15 | C12 | N9 | H12 | 132.5° | 130.3° |
| C15 | C12 | N9 | C8 | 173.1° | 155.9° |
| C15 | C12 | C13 | H12 | 111.0° | 115.0° |
| C15 | C12 | C13 | O16 | 173.7° | 180.0° |
| C15 | C12 | N9 | H22 | 6.9° | 24.1° |
| C12 | C15 | S17 | H24 | 76.8° | 85.9° |
| OXT | C | CA | O | 179.9° | 179.9° |
| OXT | C | CA | CB | 88.5° | 100.0° |
| OXT | C | CA | N | 149.2° | 20.0° |
| OXT | C | CA | H4 | 30.3° | 139.9° |
| OXT | C | O | H5 | 0.0° | 0.1° |
| N14 | C13 | C12 | N9 | 124.5° | 115.2° |
| N14 | C13 | C12 | O16 | 179.7° | 180.0° |
| N14 | C13 | C12 | H12 | 105.0° | 115.0° |
| C13 | N14 | C15 | H13 | 118.7° | 113.7° |
| C13 | N14 | C18 | H14 | 52.0° | 172.4° |
| O24 | C22 | C18 | H14 | 51.2° | 120.1° |
| O24 | C22 | O23 | H23 | 0.0° | 0.0° |
| O23 | C22 | C18 | H14 | 128.4° | 60.0° |
| C12 | N9 | C8 | H22 | 180.0° | 180.0° |
| N9 | C12 | C13 | H12 | 130.5° | 129.8° |
| N9 | C12 | C13 | O16 | 55.2° | 64.8° |
| C12 | N9 | C8 | C10 | 178.6° | 180.0° |
| C12 | N9 | C8 | O7 | 1.3° | 0.0° |
| N9 | C12 | C15 | H13 | 125.3° | 131.2° |
| C8 | N9 | C12 | C13 | 89.2° | 104.5° |
| N9 | C8 | C10 | C11 | 99.7° | 180.0° |
| N9 | C8 | C10 | O7 | 179.8° | 180.0° |
| N9 | C8 | C10 | H8 | 139.9° | 60.0° |
| N9 | C8 | C10 | H9 | 20.8° | 60.0° |
| C8 | N9 | C12 | H12 | 40.6° | 25.6° |
| C13 | C12 | C15 | H13 | 119.3° | 113.7° |
| C13 | C12 | N9 | H22 | 90.8° | 75.5° |
| O16 | C13 | C12 | H12 | 75.3° | 65.0° |
| C | CA | CB | C11 | 177.3° | 174.9° |
| C | CA | CB | N | 121.6° | 120.0° |
| C | CA | CB | H4 | 118.8° | 120.0° |
| C | CA | N | H4 | 118.5° | 120.0° |
| C | CA | N | H1 | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.1° |
| CA | C | O | H5 | 179.9° | 180.0° |
| C | CA | CB | H6 | 56.7° | 65.0° |
| C | CA | CB | H7 | 62.1° | 55.0° |
| O | C | CA | CB | 91.4° | 80.0° |
| O | C | CA | N | 30.9° | 159.9° |
| O | C | CA | H4 | 149.8° | 40.0° |
| C11 | CB | CA | H6 | 120.6° | 120.1° |
| C11 | CB | CA | H7 | 120.6° | 119.9° |
| CB | C11 | C10 | H10 | 120.6° | 120.1° |
| CB | C11 | C10 | H11 | 120.6° | 119.9° |
| CB | C11 | C10 | C8 | 176.5° | 180.0° |
| C11 | CB | CA | N | 61.1° | 65.0° |
| C11 | CB | CA | H4 | 58.5° | 54.9° |
| C11 | CB | H6 | H7 | 118.1° | 119.9° |
| CB | C11 | C10 | H8 | 56.1° | 59.9° |
| CB | C11 | C10 | H9 | 63.1° | 60.0° |
| CB | C11 | H10 | H11 | 118.3° | 119.9° |
| CA | CB | C11 | C10 | 176.1° | 180.0° |
| CB | CA | N | H4 | 119.3° | 120.0° |
| CB | CA | N | H1 | 57.8° | 60.0° |
| CB | CA | N | H2 | 177.8° | 63.9° |
| CA | CB | H6 | H7 | 118.1° | 120.0° |
| CA | CB | C11 | H10 | 63.3° | 59.9° |
| CA | CB | C11 | H11 | 55.5° | 60.0° |
| C11 | C10 | C8 | H8 | 120.4° | 120.0° |
| C11 | C10 | C8 | H9 | 120.4° | 120.0° |
| C11 | C10 | C8 | O7 | 80.2° | 0.0° |
| C10 | C11 | CB | H6 | 63.3° | 59.9° |
| C10 | C11 | CB | H7 | 55.5° | 60.0° |
| C11 | C10 | H8 | H9 | 118.8° | 119.9° |
| C10 | C11 | H10 | H11 | 118.3° | 120.0° |
| C8 | C10 | H8 | H9 | 118.7° | 120.0° |
| C8 | C10 | C11 | H10 | 63.0° | 60.0° |
| C8 | C10 | C11 | H11 | 55.9° | 60.0° |
| C10 | C8 | N9 | H22 | 1.4° | 0.0° |
| CA | N | H1 | H2 | 120.0° | 124.0° |
| N | CA | CB | H6 | 178.3° | 55.0° |
| N | CA | CB | H7 | 59.5° | 175.0° |
| O7 | C8 | C10 | H8 | 40.2° | 120.0° |
| O7 | C8 | C10 | H9 | 159.4° | 120.0° |
| O7 | C8 | N9 | H22 | 178.7° | 180.0° |
| H1 | N | CA | H4 | 61.5° | 180.0° |
| H2 | N | CA | H4 | 58.5° | 56.1° |
| H4 | CA | CB | H6 | 62.1° | 175.0° |
| H4 | CA | CB | H7 | 179.1° | 65.0° |
| H6 | CB | C11 | H10 | 57.3° | 180.0° |
| H6 | CB | C11 | H11 | 176.1° | 60.1° |
| H7 | CB | C11 | H10 | 176.0° | 60.1° |
| H7 | CB | C11 | H11 | 65.1° | NaN° |
| H8 | C10 | C11 | H10 | 176.7° | 180.0° |
| H8 | C10 | C11 | H11 | 64.5° | 60.0° |
| H9 | C10 | C11 | H10 | 57.5° | 60.0° |
| H9 | C10 | C11 | H11 | 176.3° | 179.9° |
| H12 | C12 | C15 | H13 | 8.0° | 1.3° |
| H12 | C12 | N9 | H22 | 139.4° | 154.4° |
| H13 | C15 | S17 | H24 | 48.7° | 47.0° |
| H14 | C18 | C19 | H15 | 84.2° | 66.6° |
| H15 | C19 | C20 | H16 | 62.2° | 60.0° |
| H15 | C19 | C20 | H17 | 177.8° | 60.0° |
| H15 | C19 | C20 | H18 | 57.8° | 180.0° |
| H15 | C19 | C21 | H19 | 62.2° | 70.3° |
| H15 | C19 | C21 | H20 | 57.7° | 169.6° |
| H15 | C19 | C21 | H21 | 177.7° | 49.7° |
| H16 | C20 | H17 | H18 | 120.0° | 120.0° |
| H19 | C21 | H20 | H21 | 120.0° | 119.9° |
