73P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| O22 | C20 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C9 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | sing | 1.34Å | 1.23Å | |
| C20 | C12 | sing | 1.51Å | 1.53Å | |
| C9 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N | sing | 1.47Å | 1.47Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| O21 | H8 | sing | 0.97Å | 0.95Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.35Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C5 | 109.9° | 109.5° |
| N1 | C1 | H1 | 109.3° | 109.4° |
| N1 | C1 | H6 | 109.4° | 109.4° |
| C1 | N1 | H13 | 109.5° | 111.1° |
| C1 | N1 | H14 | 109.5° | 111.0° |
| C1 | C5 | C6 | 111.8° | 109.5° |
| C5 | C1 | H1 | 109.4° | 109.5° |
| C5 | C1 | H6 | 109.4° | 109.5° |
| C1 | C5 | H11 | 108.9° | 109.4° |
| C1 | C5 | H12 | 108.9° | 109.4° |
| O22 | C20 | O21 | 118.9° | 120.0° |
| O22 | C20 | C12 | 119.8° | 120.0° |
| C5 | C6 | C9 | 111.2° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| C6 | C5 | H11 | 108.9° | 109.5° |
| C6 | C5 | H12 | 108.9° | 109.5° |
| C6 | C9 | C12 | 112.7° | 109.5° |
| C6 | C9 | H3 | 108.7° | 109.5° |
| C6 | C9 | H4 | 108.7° | 109.4° |
| C9 | C6 | H9 | 109.0° | 109.5° |
| C9 | C6 | H10 | 109.0° | 109.5° |
| O21 | C20 | C12 | 121.3° | 120.0° |
| C20 | O21 | H8 | 109.5° | 117.0° |
| C20 | C12 | C9 | 110.2° | 109.5° |
| C20 | C12 | N | 114.2° | 109.4° |
| C20 | C12 | H5 | 107.2° | 109.4° |
| C9 | C12 | N | 109.8° | 109.5° |
| C12 | C9 | H3 | 108.6° | 109.5° |
| C12 | C9 | H4 | 108.6° | 109.5° |
| C9 | C12 | H5 | 107.2° | 109.5° |
| C12 | N | C | 123.6° | 120.0° |
| N | C12 | H5 | 107.9° | 109.5° |
| C12 | N | H | 118.2° | 120.0° |
| O | C | N | 121.6° | 120.0° |
| O | C | OXT | 121.6° | 120.0° |
| C | N | H | 118.2° | 120.0° |
| N | C | OXT | 116.6° | 120.0° |
| H1 | C1 | H6 | 109.5° | 109.4° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | N1 | H14 | 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) |
| N1 | C1 | C5 | H1 | 120.1° | 120.0° |
| N1 | C1 | C5 | H6 | 120.1° | 120.0° |
| N1 | C1 | C5 | C6 | 62.1° | 180.0° |
| N1 | C1 | H1 | H6 | 119.8° | 119.9° |
| N1 | C1 | C5 | H11 | 58.3° | 60.0° |
| N1 | C1 | C5 | H12 | 177.5° | 60.0° |
| C1 | N1 | H13 | H14 | 120.0° | 124.0° |
| C1 | C5 | C6 | H11 | 120.3° | 120.0° |
| C1 | C5 | C6 | H12 | 120.4° | 119.9° |
| C1 | C5 | C6 | C9 | 179.1° | 180.0° |
| C5 | C1 | H1 | H6 | 119.8° | 120.0° |
| C1 | C5 | C6 | H9 | 60.7° | 60.0° |
| C1 | C5 | C6 | H10 | 58.8° | 60.0° |
| C1 | C5 | H11 | H12 | 118.9° | 119.9° |
| C5 | C1 | N1 | H13 | 180.0° | 180.0° |
| C5 | C1 | N1 | H14 | 60.0° | 56.0° |
| O22 | C20 | O21 | C12 | 179.5° | 179.9° |
| O22 | C20 | C12 | C9 | 109.5° | 120.0° |
| O22 | C20 | C12 | N | 126.3° | 0.1° |
| O22 | C20 | C12 | H5 | 6.9° | 120.0° |
| O22 | C20 | O21 | H8 | 0.0° | 0.0° |
| C5 | C6 | C9 | H9 | 120.2° | 120.0° |
| C5 | C6 | C9 | H10 | 120.3° | 120.0° |
| C5 | C6 | C9 | C12 | 178.4° | NaN° |
| C6 | C5 | C1 | H1 | 177.9° | 60.0° |
| C6 | C5 | C1 | H6 | 58.0° | 60.0° |
| C5 | C6 | C9 | H3 | 58.0° | 60.0° |
| C5 | C6 | C9 | H4 | 61.1° | 60.0° |
| C5 | C6 | H9 | H10 | 119.2° | 120.0° |
| C6 | C5 | H11 | H12 | 119.0° | 120.1° |
| C6 | C9 | C12 | C20 | 58.6° | 175.0° |
| C6 | C9 | C12 | H3 | 120.5° | 120.0° |
| C6 | C9 | C12 | H4 | 120.5° | 119.9° |
| C6 | C9 | C12 | N | 174.7° | 65.0° |
| C6 | C9 | H3 | H4 | 118.6° | 120.0° |
| C6 | C9 | C12 | H5 | 57.7° | 55.0° |
| C9 | C6 | H9 | H10 | 119.2° | 120.0° |
| C9 | C6 | C5 | H11 | 58.7° | 60.0° |
| C9 | C6 | C5 | H12 | 60.6° | 60.0° |
| O21 | C20 | C12 | C9 | 70.1° | 60.0° |
| O21 | C20 | C12 | N | 54.1° | 180.0° |
| O21 | C20 | C12 | H5 | 173.6° | 60.0° |
| C20 | C12 | C9 | N | 126.7° | 120.0° |
| C20 | C12 | C9 | H5 | 116.3° | 120.0° |
| C20 | C12 | N | H5 | 119.0° | 119.9° |
| C20 | C12 | N | C | 52.9° | 85.0° |
| C20 | C12 | C9 | H3 | 61.9° | 65.0° |
| C20 | C12 | C9 | H4 | 179.1° | 55.0° |
| C20 | C12 | N | H | 127.1° | 95.1° |
| C12 | C20 | O21 | H8 | 179.5° | 180.0° |
| C9 | C12 | N | H5 | 116.6° | 120.0° |
| C9 | C12 | N | C | 177.4° | 155.0° |
| C12 | C9 | H3 | H4 | 118.5° | 120.0° |
| C9 | C12 | N | H | 2.7° | 24.9° |
| C12 | C9 | C6 | H9 | 61.3° | 60.0° |
| C12 | C9 | C6 | H10 | 58.2° | 60.0° |
| C12 | N | C | O | 5.7° | 0.0° |
| C12 | N | C | H | 180.0° | 180.0° |
| N | C12 | C9 | H3 | 64.8° | 55.0° |
| N | C12 | C9 | H4 | 54.2° | 175.0° |
| C12 | N | C | OXT | 179.5° | 179.9° |
| O | C | N | OXT | 174.7° | 179.9° |
| O | C | N | H | 174.3° | 179.9° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C | N | C12 | H5 | 66.1° | 35.0° |
| N | C | OXT | HXT | 174.7° | 180.0° |
| H1 | C1 | C5 | H11 | 61.8° | 60.0° |
| H1 | C1 | C5 | H12 | 57.5° | 180.0° |
| H1 | C1 | N1 | H13 | 59.9° | 60.0° |
| H1 | C1 | N1 | H14 | 60.1° | 176.0° |
| H6 | C1 | C5 | H11 | 178.3° | 180.0° |
| H6 | C1 | C5 | H12 | 62.4° | 60.0° |
| H6 | C1 | N1 | H13 | 59.9° | 60.0° |
| H6 | C1 | N1 | H14 | 180.0° | 64.0° |
| H3 | C9 | C12 | H5 | 178.2° | 175.0° |
| H3 | C9 | C6 | H9 | 178.2° | NaN° |
| H3 | C9 | C6 | H10 | 62.3° | 60.0° |
| H4 | C9 | C12 | H5 | 62.8° | 64.9° |
| H4 | C9 | C6 | H9 | 59.1° | 60.0° |
| H4 | C9 | C6 | H10 | 178.6° | 180.0° |
| H5 | C12 | N | H | 113.9° | 145.0° |
| H | N | C | OXT | 0.4° | 0.0° |
| H9 | C6 | C5 | H11 | 179.0° | 60.0° |
| H9 | C6 | C5 | H12 | 59.7° | 179.9° |
| H10 | C6 | C5 | H11 | 61.5° | 180.0° |
| H10 | C6 | C5 | H12 | 179.1° | 60.0° |
