NSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C16 | doub | 1.22Å | 1.20Å | |
| N15 | C16 | sing | 1.35Å | 1.45Å | |
| N15 | C14 | sing | 1.35Å | 1.42Å | |
| O21 | C14 | doub | 1.22Å | 1.20Å | |
| C16 | C17 | sing | 1.42Å | 1.53Å | |
| C14 | N13 | sing | 1.35Å | 1.49Å | |
| O | C | doub | 1.21Å | 1.18Å | |
| C17 | C18 | doub | 1.35Å | 1.35Å | |
| C17 | I1 | sing | 2.10Å | 2.04Å | |
| N13 | C18 | sing | 1.37Å | 1.42Å | |
| N13 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C | C03 | sing | 1.51Å | 1.55Å | |
| O22 | C11 | doub | 1.21Å | 1.20Å | |
| C11 | N04 | sing | 1.35Å | 1.45Å | |
| N04 | C03 | sing | 1.47Å | 1.49Å | |
| N04 | C05 | sing | 1.46Å | 1.52Å | |
| C10 | C05 | sing | 1.55Å | 1.55Å | |
| C10 | O09 | sing | 1.44Å | 1.45Å | |
| C05 | CA | sing | 1.54Å | 1.54Å | |
| O09 | C08 | sing | 1.44Å | 1.46Å | |
| CA | C08 | sing | 1.54Å | 1.57Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| 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 | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| 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 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | 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 | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C16 | N15 | 122.0° | 120.3° |
| O20 | C16 | C17 | 124.9° | 120.3° |
| C16 | N15 | C14 | 125.9° | 120.3° |
| N15 | C16 | C17 | 113.0° | 119.4° |
| C16 | N15 | H151 | 117.1° | 119.9° |
| N15 | C14 | O21 | 122.9° | 119.5° |
| N15 | C14 | N13 | 116.9° | 120.9° |
| C14 | N15 | H151 | 117.1° | 119.9° |
| O21 | C14 | N13 | 120.2° | 119.6° |
| C16 | C17 | C18 | 121.5° | 119.1° |
| C16 | C17 | I1 | 117.1° | 120.4° |
| C14 | N13 | C18 | 118.4° | 120.6° |
| C14 | N13 | C12 | 119.1° | 119.7° |
| O | C | C03 | 121.0° | 120.0° |
| O | C | OXT | 128.1° | 120.0° |
| C18 | C17 | I1 | 121.4° | 120.5° |
| C17 | C18 | N13 | 124.2° | 119.7° |
| C17 | C18 | H181 | 117.9° | 120.1° |
| C18 | N13 | C12 | 122.4° | 119.7° |
| N13 | C18 | H181 | 117.9° | 120.1° |
| N13 | C12 | C11 | 113.7° | 109.5° |
| N13 | C12 | H122 | 108.4° | 109.5° |
| N13 | C12 | H121 | 108.4° | 109.4° |
| C12 | C11 | O22 | 120.8° | 120.0° |
| C12 | C11 | N04 | 117.7° | 120.0° |
| C11 | C12 | H122 | 108.4° | 109.4° |
| C11 | C12 | H121 | 108.4° | 109.5° |
| C | C03 | N04 | 111.0° | 109.5° |
| C | C03 | H031 | 109.1° | 109.5° |
| C | C03 | H032 | 109.1° | 109.5° |
| C03 | C | OXT | 110.8° | 120.0° |
| O22 | C11 | N04 | 121.5° | 120.0° |
| C11 | N04 | C03 | 122.6° | 120.0° |
| C11 | N04 | C05 | 118.5° | 120.0° |
| C03 | N04 | C05 | 118.8° | 120.0° |
| N04 | C03 | H031 | 109.1° | 109.4° |
| N04 | C03 | H032 | 109.1° | 109.5° |
| N04 | C05 | C10 | 110.8° | 110.5° |
| N04 | C05 | CA | 112.4° | 110.5° |
| N04 | C05 | H051 | 110.1° | 110.6° |
| C05 | C10 | O09 | 104.3° | 104.8° |
| C10 | C05 | CA | 104.0° | 104.0° |
| C05 | C10 | H102 | 110.7° | 110.3° |
| C05 | C10 | H101 | 110.8° | 110.3° |
| C10 | C05 | H051 | 109.7° | 110.5° |
| C10 | O09 | C08 | 107.7° | 105.3° |
| O09 | C10 | H102 | 110.8° | 110.3° |
| O09 | C10 | H101 | 110.7° | 110.4° |
| C05 | CA | C08 | 103.7° | 104.1° |
| C05 | CA | N | 111.1° | 110.5° |
| CA | C05 | H051 | 109.8° | 110.5° |
| C05 | CA | HA | 109.7° | 110.5° |
| O09 | C08 | CA | 107.4° | 104.8° |
| O09 | C08 | H082 | 110.0° | 110.4° |
| O09 | C08 | H081 | 110.0° | 110.5° |
| C08 | CA | N | 112.4° | 110.5° |
| C08 | CA | HA | 109.3° | 110.5° |
| CA | C08 | H082 | 110.0° | 110.3° |
| CA | C08 | H081 | 110.0° | 110.4° |
| N | CA | HA | 110.5° | 110.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| H102 | C10 | H101 | 109.4° | 110.4° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 110.3° |
| 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) |
| O20 | C16 | N15 | C17 | 179.1° | 179.7° |
| O20 | C16 | N15 | C14 | 177.8° | 179.8° |
| O20 | C16 | C17 | C18 | 177.6° | 179.7° |
| O20 | C16 | C17 | I1 | 1.6° | 0.3° |
| O20 | C16 | N15 | H151 | 2.2° | 0.4° |
| C16 | N15 | C14 | H151 | 180.0° | 179.9° |
| C16 | N15 | C14 | O21 | 179.3° | 179.9° |
| C16 | N15 | C14 | N13 | 1.2° | 0.1° |
| N15 | C16 | C17 | C18 | 1.5° | 0.0° |
| N15 | C16 | C17 | I1 | 179.3° | 180.0° |
| N15 | C14 | O21 | N13 | 179.5° | 180.0° |
| C14 | N15 | C16 | C17 | 1.3° | 0.1° |
| N15 | C14 | N13 | C18 | 1.2° | 0.0° |
| N15 | C14 | N13 | C12 | 179.2° | 180.0° |
| O21 | C14 | N13 | C18 | 179.3° | 180.0° |
| O21 | C14 | N13 | C12 | 1.2° | 0.0° |
| O21 | C14 | N15 | H151 | 0.8° | 0.1° |
| C16 | C17 | C18 | I1 | 179.1° | 180.0° |
| C16 | C17 | C18 | N13 | 1.7° | 0.0° |
| C16 | C17 | C18 | H181 | 178.3° | 180.0° |
| C17 | C16 | N15 | H151 | 178.7° | 180.0° |
| C14 | N13 | C18 | C17 | 1.5° | 0.0° |
| C14 | N13 | C18 | C12 | 178.0° | 180.0° |
| C14 | N13 | C12 | C11 | 73.8° | 90.0° |
| C14 | N13 | C12 | H122 | 46.8° | 30.0° |
| C14 | N13 | C12 | H121 | 165.6° | 150.0° |
| C14 | N13 | C18 | H181 | 178.5° | 180.0° |
| N13 | C14 | N15 | H151 | 178.8° | 180.0° |
| O | C | C03 | OXT | 178.9° | 180.0° |
| O | C | C03 | N04 | 11.6° | 0.0° |
| O | C | C03 | H031 | 131.8° | 120.0° |
| O | C | C03 | H032 | 108.7° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C17 | C18 | N13 | H181 | 180.0° | 180.0° |
| C17 | C18 | N13 | C12 | 179.5° | 180.0° |
| I1 | C17 | C18 | N13 | 179.1° | 180.0° |
| I1 | C17 | C18 | H181 | 0.9° | 0.0° |
| C18 | N13 | C12 | C11 | 108.2° | 90.0° |
| C18 | N13 | C12 | H122 | 131.1° | 150.0° |
| C18 | N13 | C12 | H121 | 12.4° | 30.0° |
| N13 | C12 | C11 | H122 | 120.6° | 120.1° |
| N13 | C12 | C11 | H121 | 120.6° | 120.0° |
| N13 | C12 | C11 | O22 | 1.4° | 0.0° |
| N13 | C12 | C11 | N04 | 176.3° | 180.0° |
| N13 | C12 | H122 | H121 | 118.1° | 120.0° |
| C12 | N13 | C18 | H181 | 0.5° | 0.0° |
| C12 | C11 | O22 | N04 | 177.6° | 180.0° |
| C12 | C11 | N04 | C03 | 2.6° | 0.0° |
| C12 | C11 | N04 | C05 | 179.6° | 180.0° |
| C11 | C12 | H122 | H121 | 118.1° | 119.9° |
| C | C03 | N04 | C11 | 80.5° | 90.0° |
| C | C03 | N04 | H031 | 120.2° | 120.0° |
| C | C03 | N04 | H032 | 120.2° | 120.0° |
| C | C03 | N04 | C05 | 102.5° | 90.0° |
| C | C03 | H031 | H032 | 119.3° | 120.0° |
| C03 | C | OXT | HXT | 178.7° | 179.9° |
| O22 | C11 | N04 | C03 | 179.7° | 180.0° |
| O22 | C11 | N04 | C05 | 2.7° | 0.0° |
| O22 | C11 | C12 | H122 | 122.1° | 120.1° |
| O22 | C11 | C12 | H121 | 119.2° | 120.0° |
| C11 | N04 | C03 | C05 | 177.0° | 180.0° |
| C11 | N04 | C05 | C10 | 132.1° | 58.5° |
| C11 | N04 | C05 | CA | 112.0° | 56.1° |
| N04 | C11 | C12 | H122 | 55.6° | 60.0° |
| N04 | C11 | C12 | H121 | 63.1° | 60.0° |
| C11 | N04 | C03 | H031 | 159.3° | 30.0° |
| C11 | N04 | C03 | H032 | 39.8° | 150.0° |
| C11 | N04 | C05 | H051 | 10.7° | 178.8° |
| C03 | N04 | C05 | C10 | 50.7° | 121.5° |
| C03 | N04 | C05 | CA | 65.2° | 123.9° |
| N04 | C03 | H031 | H032 | 119.3° | 120.0° |
| C03 | N04 | C05 | H051 | 172.2° | 1.2° |
| N04 | C03 | C | OXT | 169.6° | 179.9° |
| N04 | C05 | C10 | CA | 120.9° | 118.6° |
| N04 | C05 | C10 | H051 | 121.7° | 122.8° |
| N04 | C05 | C10 | O09 | 85.9° | 94.7° |
| N04 | C05 | CA | H051 | 122.8° | 122.7° |
| N04 | C05 | CA | C08 | 98.2° | 118.6° |
| N04 | C05 | CA | N | 140.9° | 122.7° |
| N04 | C05 | C10 | H102 | 154.9° | 146.5° |
| N04 | C05 | C10 | H101 | 33.2° | 24.2° |
| C05 | N04 | C03 | H031 | 17.7° | 150.0° |
| C05 | N04 | C03 | H032 | 137.2° | 30.0° |
| N04 | C05 | CA | HA | 18.4° | 0.0° |
| C05 | C10 | O09 | H102 | 119.2° | 118.8° |
| C05 | C10 | O09 | H101 | 119.2° | 118.8° |
| C10 | C05 | CA | H051 | 117.3° | 118.7° |
| C05 | C10 | O09 | C08 | 35.0° | 40.5° |
| C10 | C05 | CA | C08 | 21.7° | 0.0° |
| C10 | C05 | CA | N | 99.2° | 118.7° |
| C05 | C10 | H102 | H101 | 122.4° | 122.3° |
| C10 | C05 | CA | HA | 138.4° | 118.7° |
| O09 | C10 | C05 | CA | 35.0° | 24.0° |
| C10 | O09 | C08 | CA | 21.0° | 40.5° |
| O09 | C10 | H102 | H101 | 122.3° | 122.4° |
| O09 | C10 | C05 | H051 | 152.4° | 142.6° |
| C10 | O09 | C08 | H082 | 98.6° | 159.3° |
| C10 | O09 | C08 | H081 | 140.7° | 78.4° |
| C05 | CA | C08 | O09 | 1.5° | 24.0° |
| C05 | CA | C08 | N | 120.1° | 118.7° |
| C05 | CA | C08 | HA | 116.9° | 118.7° |
| C05 | CA | N | HA | 121.9° | 122.7° |
| CA | C05 | C10 | H102 | 84.2° | 94.8° |
| CA | C05 | C10 | H101 | 154.2° | 142.9° |
| C05 | CA | C08 | H082 | 121.2° | 142.8° |
| C05 | CA | C08 | H081 | 118.2° | 95.0° |
| C05 | CA | N | H | 180.0° | 180.0° |
| C05 | CA | N | H2 | 60.0° | 56.0° |
| O09 | C08 | CA | H082 | 119.7° | 118.8° |
| O09 | C08 | CA | H081 | 119.7° | 119.0° |
| O09 | C08 | CA | N | 118.6° | 142.7° |
| C08 | O09 | C10 | H102 | 84.2° | 78.3° |
| C08 | O09 | C10 | H101 | 154.2° | 159.3° |
| O09 | C08 | CA | HA | 118.4° | 94.7° |
| O09 | C08 | H082 | H081 | 121.0° | 122.4° |
| C08 | CA | N | HA | 122.4° | 122.6° |
| C08 | CA | C05 | H051 | 139.0° | 118.6° |
| CA | C08 | H082 | H081 | 121.0° | 122.3° |
| C08 | CA | N | H | 64.4° | 65.3° |
| C08 | CA | N | H2 | 175.6° | 170.7° |
| N | CA | C05 | H051 | 18.1° | 0.1° |
| N | CA | C08 | H082 | 1.1° | 98.5° |
| N | CA | C08 | H081 | 121.7° | 23.7° |
| CA | N | H | H2 | 120.0° | 124.0° |
| H102 | C10 | C05 | H051 | 33.2° | 23.8° |
| H101 | C10 | C05 | H051 | 88.5° | 98.5° |
| H031 | C03 | C | OXT | 49.3° | 60.0° |
| H032 | C03 | C | OXT | 70.2° | 60.0° |
| H051 | C05 | CA | HA | 104.4° | 122.7° |
| HA | CA | C08 | H082 | 122.0° | 24.1° |
| HA | CA | C08 | H081 | 1.3° | 146.3° |
| HA | CA | N | H | 58.0° | 57.4° |
| HA | CA | N | H2 | 62.0° | 66.6° |
