73N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | doub | 1.30Å | 1.31Å | |
| C2 | N1 | sing | 1.37Å | 1.32Å | |
| C2 | N4 | sing | 1.37Å | 1.36Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| O22 | C20 | doub | 1.21Å | 1.25Å | |
| C6 | C9 | sing | 1.53Å | 1.52Å | |
| C20 | O21 | sing | 1.34Å | 1.23Å | |
| C20 | C12 | sing | 1.51Å | 1.54Å | |
| C9 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | N | sing | 1.47Å | 1.46Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| O21 | H14 | sing | 0.97Å | 0.95Å | |
| C | OXT | sing | 1.35Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N1 | 119.1° | 120.0° |
| N3 | C2 | N4 | 120.2° | 119.9° |
| C2 | N3 | H7 | 112.0° | 120.0° |
| N1 | C2 | N4 | 120.7° | 120.0° |
| C2 | N1 | H5 | 120.0° | 120.0° |
| C2 | N1 | H6 | 120.0° | 120.0° |
| C2 | N4 | C5 | 119.7° | 120.0° |
| C2 | N4 | H9 | 120.2° | 120.0° |
| N4 | C5 | C6 | 112.1° | 109.5° |
| C5 | N4 | H9 | 120.1° | 120.0° |
| N4 | C5 | H10 | 108.8° | 109.4° |
| N4 | C5 | H11 | 108.8° | 109.5° |
| C5 | C6 | C9 | 112.3° | 109.5° |
| C6 | C5 | H10 | 108.8° | 109.5° |
| C6 | C5 | H11 | 108.8° | 109.5° |
| C5 | C6 | H12 | 108.7° | 109.5° |
| C5 | C6 | H13 | 108.8° | 109.5° |
| O22 | C20 | O21 | 122.8° | 120.0° |
| O22 | C20 | C12 | 118.9° | 120.0° |
| C6 | C9 | C12 | 115.9° | 109.5° |
| C6 | C9 | H1 | 107.8° | 109.5° |
| C6 | C9 | H4 | 107.8° | 109.5° |
| C9 | C6 | H12 | 108.8° | 109.5° |
| C9 | C6 | H13 | 108.8° | 109.4° |
| O21 | C20 | C12 | 118.3° | 120.0° |
| C20 | O21 | H14 | 109.5° | 117.0° |
| C20 | C12 | C9 | 110.8° | 109.5° |
| C20 | C12 | N | 112.4° | 109.5° |
| C20 | C12 | H3 | 107.9° | 109.5° |
| C9 | C12 | N | 108.7° | 109.4° |
| C12 | C9 | H1 | 107.9° | 109.5° |
| C12 | C9 | H4 | 107.8° | 109.4° |
| C9 | C12 | H3 | 108.0° | 109.4° |
| C12 | N | C | 116.3° | 120.0° |
| N | C12 | H3 | 108.9° | 109.5° |
| C12 | N | H | 121.9° | 120.0° |
| O | C | N | 123.1° | 120.0° |
| O | C | OXT | 120.8° | 120.0° |
| C | N | H | 121.8° | 120.1° |
| N | C | OXT | 116.1° | 120.0° |
| H1 | C9 | H4 | 109.5° | 109.4° |
| H5 | N1 | H6 | 119.9° | 120.0° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N1 | N4 | 179.7° | 179.7° |
| N3 | C2 | N4 | C5 | 112.5° | 179.8° |
| N3 | C2 | N1 | H5 | 179.7° | 179.7° |
| N3 | C2 | N1 | H6 | 0.3° | 0.2° |
| N3 | C2 | N4 | H9 | 67.5° | 0.3° |
| N1 | C2 | N4 | C5 | 67.2° | 0.1° |
| C2 | N1 | H5 | H6 | 180.0° | 180.0° |
| N1 | C2 | N3 | H7 | 179.8° | 180.0° |
| N1 | C2 | N4 | H9 | 112.8° | 180.0° |
| C2 | N4 | C5 | H9 | 180.0° | 179.9° |
| C2 | N4 | C5 | C6 | 66.6° | 180.0° |
| N4 | C2 | N1 | H5 | 0.0° | 0.0° |
| N4 | C2 | N1 | H6 | 180.0° | 180.0° |
| N4 | C2 | N3 | H7 | 0.0° | 0.3° |
| C2 | N4 | C5 | H10 | 173.0° | 60.1° |
| C2 | N4 | C5 | H11 | 53.8° | 60.0° |
| N4 | C5 | C6 | H10 | 120.4° | 119.9° |
| N4 | C5 | C6 | H11 | 120.4° | 120.0° |
| N4 | C5 | C6 | C9 | 161.2° | 180.0° |
| N4 | C5 | H10 | H11 | 118.8° | 120.0° |
| N4 | C5 | C6 | H12 | 78.3° | 60.0° |
| N4 | C5 | C6 | H13 | 40.8° | 60.1° |
| C5 | C6 | C9 | H12 | 120.4° | 120.0° |
| C5 | C6 | C9 | H13 | 120.4° | 120.0° |
| C5 | C6 | C9 | C12 | 140.0° | 180.0° |
| C5 | C6 | C9 | H1 | 99.0° | 59.9° |
| C5 | C6 | C9 | H4 | 19.1° | 60.0° |
| C6 | C5 | N4 | H9 | 113.4° | 0.1° |
| C6 | C5 | H10 | H11 | 118.8° | 120.1° |
| C5 | C6 | H12 | H13 | 118.7° | 120.0° |
| O22 | C20 | O21 | C12 | 179.0° | 180.0° |
| O22 | C20 | C12 | C9 | 85.7° | 120.0° |
| O22 | C20 | C12 | N | 152.4° | 0.0° |
| O22 | C20 | C12 | H3 | 32.3° | 120.1° |
| O22 | C20 | O21 | H14 | 0.0° | 0.0° |
| C6 | C9 | C12 | C20 | 4.5° | 175.0° |
| C6 | C9 | C12 | H1 | 120.9° | 120.1° |
| C6 | C9 | C12 | H4 | 120.9° | 120.0° |
| C6 | C9 | C12 | N | 119.4° | 65.0° |
| C6 | C9 | H1 | H4 | 117.1° | 120.0° |
| C6 | C9 | C12 | H3 | 122.5° | 55.0° |
| C9 | C6 | C5 | H10 | 40.8° | 60.1° |
| C9 | C6 | C5 | H11 | 78.4° | 60.0° |
| C9 | C6 | H12 | H13 | 118.7° | 120.0° |
| O21 | C20 | C12 | C9 | 95.3° | 60.0° |
| O21 | C20 | C12 | N | 26.6° | 180.0° |
| O21 | C20 | C12 | H3 | 146.7° | 59.9° |
| C20 | C12 | C9 | N | 124.0° | 120.0° |
| C20 | C12 | C9 | H3 | 118.0° | 120.0° |
| C20 | C12 | N | H3 | 119.6° | 120.1° |
| C20 | C12 | N | C | 64.9° | 85.0° |
| C20 | C12 | C9 | H1 | 125.5° | 64.9° |
| C20 | C12 | C9 | H4 | 116.4° | 55.0° |
| C20 | C12 | N | H | 115.2° | 95.0° |
| C12 | C20 | O21 | H14 | 178.9° | 180.0° |
| C9 | C12 | N | H3 | 117.4° | 120.0° |
| C9 | C12 | N | C | 172.1° | 155.0° |
| C12 | C9 | H1 | H4 | 117.1° | 119.9° |
| C9 | C12 | N | H | 7.8° | 25.0° |
| C12 | C9 | C6 | H12 | 19.6° | 60.0° |
| C12 | C9 | C6 | H13 | 99.5° | 60.0° |
| C12 | N | C | O | 5.4° | 0.0° |
| C12 | N | C | H | 180.0° | 180.0° |
| N | C12 | C9 | H1 | 1.5° | 55.0° |
| N | C12 | C9 | H4 | 119.6° | 175.0° |
| C12 | N | C | OXT | 174.6° | 180.0° |
| O | C | N | OXT | 180.0° | 180.0° |
| O | C | N | H | 174.6° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | N | C12 | H3 | 54.7° | 35.1° |
| N | C | OXT | HXT | 180.0° | 180.0° |
| H1 | C9 | C12 | H3 | 116.6° | 175.1° |
| H1 | C9 | C6 | H12 | 140.6° | 180.0° |
| H1 | C9 | C6 | H13 | 21.4° | 60.0° |
| H4 | C9 | C12 | H3 | 1.6° | 65.0° |
| H4 | C9 | C6 | H12 | 101.3° | 60.0° |
| H4 | C9 | C6 | H13 | 139.5° | 180.0° |
| H3 | C12 | N | H | 125.3° | 145.0° |
| H | N | C | OXT | 5.3° | 0.0° |
| H9 | N4 | C5 | H10 | 7.0° | 120.0° |
| H9 | N4 | C5 | H11 | 126.2° | 120.0° |
| H10 | C5 | C6 | H12 | 161.2° | 59.9° |
| H10 | C5 | C6 | H13 | 79.6° | 180.0° |
| H11 | C5 | C6 | H12 | 42.0° | NaN° |
| H11 | C5 | C6 | H13 | 161.2° | 60.0° |
