P3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N16 | sing | 1.46Å | 1.46Å | |
| N16 | C13 | sing | 1.46Å | 1.46Å | |
| N16 | C21 | sing | 1.32Å | 1.35Å | |
| O22 | C21 | doub | 1.21Å | 1.22Å | |
| C13 | C10 | sing | 1.51Å | 1.52Å | |
| C21 | C23 | sing | 1.50Å | 1.53Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C29 | sing | 1.50Å | 1.51Å | |
| C10 | C09 | sing | 1.51Å | 1.51Å | |
| C29 | C09 | doub | 1.37Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | O33 | sing | 1.36Å | 1.35Å | |
| C06 | O05 | sing | 1.36Å | 1.36Å | |
| C34 | O33 | sing | 1.43Å | 1.45Å | |
| O05 | C01 | sing | 1.43Å | 1.45Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N16 | C13 | 116.9° | 119.7° |
| C17 | N16 | C21 | 118.3° | 119.8° |
| N16 | C17 | H5 | 109.5° | 109.5° |
| N16 | C17 | H6 | 109.5° | 109.5° |
| N16 | C17 | H7 | 109.5° | 109.5° |
| C13 | N16 | C21 | 124.7° | 120.5° |
| N16 | C13 | C10 | 118.6° | 111.9° |
| N16 | C13 | H3 | 107.1° | 109.0° |
| N16 | C13 | H4 | 107.1° | 108.9° |
| N16 | C21 | O22 | 121.7° | 120.2° |
| N16 | C21 | C23 | 115.9° | 119.5° |
| O22 | C21 | C23 | 122.3° | 120.2° |
| C13 | C10 | C09 | 120.8° | 115.1° |
| C13 | C10 | H1 | 106.6° | 108.3° |
| C13 | C10 | H2 | 106.6° | 108.2° |
| C10 | C13 | H3 | 107.1° | 109.0° |
| C10 | C13 | H4 | 107.1° | 109.0° |
| C21 | C23 | C25 | 111.2° | 108.6° |
| C21 | C23 | C29 | 105.4° | 113.6° |
| C21 | C23 | H12 | 107.8° | 108.7° |
| C25 | C23 | C29 | 116.4° | 108.7° |
| C25 | C23 | H12 | 107.7° | 108.4° |
| C23 | C25 | H13 | 109.5° | 109.5° |
| C23 | C25 | H14 | 109.5° | 109.5° |
| C23 | C25 | H15 | 109.5° | 109.5° |
| C23 | C29 | C09 | 123.5° | 125.2° |
| C23 | C29 | C30 | 118.9° | 115.2° |
| C29 | C23 | H12 | 108.0° | 108.7° |
| C10 | C09 | C29 | 121.7° | 127.3° |
| C10 | C09 | C07 | 117.1° | 113.9° |
| C09 | C10 | H1 | 106.6° | 108.3° |
| C09 | C10 | H2 | 106.6° | 108.3° |
| C09 | C29 | C30 | 117.5° | 119.7° |
| C29 | C09 | C07 | 121.2° | 118.8° |
| C29 | C30 | C32 | 121.2° | 121.4° |
| C29 | C30 | H16 | 119.4° | 119.3° |
| C09 | C07 | C06 | 120.3° | 121.7° |
| C09 | C07 | H11 | 119.9° | 119.1° |
| C30 | C32 | C06 | 120.3° | 119.0° |
| C30 | C32 | O33 | 123.8° | 120.5° |
| C32 | C30 | H16 | 119.4° | 119.3° |
| C07 | C06 | C32 | 119.4° | 119.4° |
| C07 | C06 | O05 | 124.6° | 120.3° |
| C06 | C07 | H11 | 119.9° | 119.2° |
| C06 | C32 | O33 | 115.9° | 120.5° |
| C32 | C06 | O05 | 116.0° | 120.3° |
| C32 | O33 | C34 | 119.3° | 117.0° |
| C06 | O05 | C01 | 117.7° | 117.0° |
| O33 | C34 | H17 | 109.5° | 109.5° |
| O33 | C34 | H18 | 109.5° | 109.5° |
| O33 | C34 | H19 | 109.4° | 109.5° |
| O05 | C01 | H8 | 109.5° | 109.5° |
| O05 | C01 | H9 | 109.4° | 109.5° |
| O05 | C01 | H10 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 108.3° |
| H3 | C13 | H4 | 109.5° | 109.0° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H5 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.4° | 109.4° |
| H13 | C25 | H15 | 109.4° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H17 | C34 | H18 | 109.5° | 109.4° |
| H17 | C34 | H19 | 109.5° | 109.5° |
| H18 | C34 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N16 | C13 | C21 | 177.2° | 180.0° |
| C17 | N16 | C21 | O22 | 2.7° | 7.5° |
| C17 | N16 | C13 | C10 | 123.0° | 109.3° |
| C17 | N16 | C21 | C23 | 179.7° | 172.6° |
| C17 | N16 | C13 | H3 | 115.7° | 130.1° |
| C17 | N16 | C13 | H4 | 1.7° | 11.3° |
| N16 | C17 | H5 | H6 | 120.0° | 120.0° |
| N16 | C17 | H5 | H7 | 120.0° | 120.1° |
| N16 | C17 | H6 | H7 | 120.0° | 120.1° |
| C13 | N16 | C21 | O22 | 179.9° | 172.5° |
| N16 | C13 | C10 | H3 | 121.3° | 120.6° |
| N16 | C13 | C10 | H4 | 121.3° | 120.5° |
| C13 | N16 | C21 | C23 | 3.1° | 7.4° |
| N16 | C13 | C10 | C09 | 20.6° | 67.9° |
| N16 | C13 | C10 | H1 | 142.1° | 53.5° |
| N16 | C13 | C10 | H2 | 101.0° | 170.8° |
| N16 | C13 | H3 | H4 | 115.9° | 118.8° |
| C13 | N16 | C17 | H5 | 180.0° | 90.0° |
| C13 | N16 | C17 | H6 | 60.0° | 150.0° |
| C13 | N16 | C17 | H7 | 60.0° | 30.0° |
| N16 | C21 | O22 | C23 | 176.8° | 179.9° |
| C21 | N16 | C13 | C10 | 59.8° | 70.7° |
| N16 | C21 | C23 | C25 | 160.4° | 52.5° |
| N16 | C21 | C23 | C29 | 72.5° | 68.6° |
| C21 | N16 | C13 | H3 | 61.5° | 49.9° |
| C21 | N16 | C13 | H4 | 178.9° | 168.7° |
| C21 | N16 | C17 | H5 | 2.6° | 90.0° |
| C21 | N16 | C17 | H6 | 122.6° | 30.0° |
| C21 | N16 | C17 | H7 | 117.4° | 150.0° |
| N16 | C21 | C23 | H12 | 42.6° | 170.3° |
| O22 | C21 | C23 | C25 | 22.6° | 127.6° |
| O22 | C21 | C23 | C29 | 104.4° | 111.3° |
| O22 | C21 | C23 | H12 | 140.5° | 9.8° |
| C13 | C10 | C09 | H1 | 121.6° | 121.4° |
| C13 | C10 | C09 | H2 | 121.6° | 121.3° |
| C13 | C10 | C09 | C29 | 30.8° | 12.1° |
| C13 | C10 | C09 | C07 | 151.3° | 167.9° |
| C13 | C10 | H1 | H2 | 114.9° | 117.2° |
| C10 | C13 | H3 | H4 | 115.9° | 118.9° |
| C21 | C23 | C25 | C29 | 120.7° | 124.1° |
| C21 | C23 | C25 | H12 | 117.9° | 117.9° |
| C21 | C23 | C29 | H12 | 115.0° | 121.1° |
| C21 | C23 | C29 | C09 | 68.4° | 45.5° |
| C21 | C23 | C29 | C30 | 108.7° | 134.4° |
| C21 | C23 | C25 | H13 | 180.0° | 22.6° |
| C21 | C23 | C25 | H14 | 60.0° | 142.6° |
| C21 | C23 | C25 | H15 | 60.0° | 97.4° |
| C25 | C23 | C29 | H12 | 121.2° | 117.8° |
| C25 | C23 | C29 | C09 | 167.8° | 75.5° |
| C25 | C23 | C29 | C30 | 15.1° | 104.5° |
| C23 | C25 | H13 | H14 | 120.0° | 120.0° |
| C23 | C25 | H13 | H15 | 120.0° | 120.0° |
| C23 | C25 | H14 | H15 | 120.0° | 120.0° |
| C23 | C29 | C09 | C10 | 2.9° | 0.4° |
| C23 | C29 | C09 | C30 | 177.1° | 180.0° |
| C23 | C29 | C09 | C07 | 179.3° | 179.6° |
| C23 | C29 | C30 | C32 | 178.9° | 179.8° |
| C29 | C23 | C25 | H13 | 59.3° | 146.7° |
| C29 | C23 | C25 | H14 | 60.7° | 93.3° |
| C29 | C23 | C25 | H15 | 179.2° | 26.7° |
| C23 | C29 | C30 | H16 | 1.1° | 0.2° |
| C10 | C09 | C29 | C07 | 177.8° | 180.0° |
| C10 | C09 | C29 | C30 | 180.0° | 179.7° |
| C10 | C09 | C07 | C06 | 180.0° | 179.7° |
| C09 | C10 | H1 | H2 | 114.9° | 117.3° |
| C09 | C10 | C13 | H3 | 100.7° | 52.7° |
| C09 | C10 | C13 | H4 | 141.8° | 171.6° |
| C10 | C09 | C07 | H11 | 0.1° | 0.2° |
| C09 | C29 | C30 | C32 | 1.7° | 0.2° |
| C29 | C09 | C07 | C06 | 2.0° | 0.3° |
| C29 | C09 | C10 | H1 | 90.7° | 109.4° |
| C29 | C09 | C10 | H2 | 152.4° | 133.4° |
| C29 | C09 | C07 | H11 | 178.0° | 179.8° |
| C09 | C29 | C23 | H12 | 46.6° | 166.6° |
| C09 | C29 | C30 | H16 | 178.3° | 179.8° |
| C30 | C29 | C09 | C07 | 2.2° | 0.3° |
| C29 | C30 | C32 | H16 | 180.0° | 180.0° |
| C29 | C30 | C32 | C06 | 0.9° | 0.0° |
| C29 | C30 | C32 | O33 | 179.0° | 180.0° |
| C30 | C29 | C23 | H12 | 136.4° | 13.3° |
| C09 | C07 | C06 | H11 | 180.0° | 179.9° |
| C09 | C07 | C06 | C32 | 1.2° | 0.0° |
| C09 | C07 | C06 | O05 | 179.4° | 180.0° |
| C07 | C09 | C10 | H1 | 87.2° | 70.6° |
| C07 | C09 | C10 | H2 | 29.7° | 46.6° |
| C30 | C32 | C06 | C07 | 0.7° | 0.1° |
| C30 | C32 | C06 | O33 | 180.0° | 179.9° |
| C30 | C32 | C06 | O05 | 179.9° | 179.9° |
| C30 | C32 | O33 | C34 | 30.9° | 0.0° |
| C07 | C06 | C32 | O05 | 179.4° | 180.0° |
| C07 | C06 | C32 | O33 | 179.3° | 179.9° |
| C07 | C06 | O05 | C01 | 44.6° | 0.0° |
| C06 | C32 | O33 | C34 | 149.1° | 180.0° |
| C32 | C06 | O05 | C01 | 136.1° | 180.0° |
| C32 | C06 | C07 | H11 | 178.8° | 180.0° |
| C06 | C32 | C30 | H16 | 179.1° | 180.0° |
| O33 | C32 | C06 | O05 | 0.1° | 0.1° |
| O33 | C32 | C30 | H16 | 0.9° | 0.0° |
| C32 | O33 | C34 | H17 | 180.0° | 60.0° |
| C32 | O33 | C34 | H18 | 60.0° | 60.0° |
| C32 | O33 | C34 | H19 | 60.0° | 180.0° |
| C06 | O05 | C01 | H8 | 180.0° | 60.0° |
| C06 | O05 | C01 | H9 | 60.0° | 60.0° |
| C06 | O05 | C01 | H10 | 60.0° | 180.0° |
| O05 | C06 | C07 | H11 | 0.5° | 0.0° |
| O33 | C34 | H17 | H18 | 120.0° | 120.0° |
| O33 | C34 | H17 | H19 | 120.0° | 120.0° |
| O33 | C34 | H18 | H19 | 120.0° | 120.0° |
| O05 | C01 | H8 | H9 | 120.0° | 120.0° |
| O05 | C01 | H8 | H10 | 120.0° | 120.0° |
| O05 | C01 | H9 | H10 | 120.0° | 120.0° |
| H1 | C10 | C13 | H3 | 20.9° | 174.2° |
| H1 | C10 | C13 | H4 | 96.6° | 67.0° |
| H2 | C10 | C13 | H3 | 137.7° | 68.6° |
| H2 | C10 | C13 | H4 | 20.3° | 50.2° |
| H5 | C17 | H6 | H7 | 120.0° | 119.9° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H12 | C23 | C25 | H13 | 62.1° | 95.3° |
| H12 | C23 | C25 | H14 | 177.9° | 24.7° |
| H12 | C23 | C25 | H15 | 57.9° | 144.7° |
| H13 | C25 | H14 | H15 | 119.9° | 120.0° |
| H17 | C34 | H18 | H19 | 120.0° | 120.0° |
