PVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.25Å | 1.25Å | |
| C22 | O24 | sing | 1.26Å | 1.26Å | |
| C22 | C21 | sing | 1.52Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.52Å | 1.52Å | |
| C18 | O19 | doub | 1.23Å | 1.23Å | |
| C18 | N17 | sing | 1.35Å | 1.35Å | |
| N17 | C3 | sing | 1.41Å | 1.41Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O25 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | O26 | sing | 1.37Å | 1.37Å | |
| C7 | C8 | doub | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.54Å | 1.54Å | |
| C15 | O16 | doub | 1.23Å | 1.23Å | |
| C15 | OXT | sing | 1.28Å | 1.28Å | |
| C2 | N11 | sing | 1.38Å | 1.38Å | |
| N11 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O24 | H24 | sing | 0.95Å | 0.95Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| N17 | H17 | sing | 1.00Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O25 | H25 | sing | 0.95Å | 0.95Å | |
| O26 | H26 | sing | 0.95Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.10Å | 1.10Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| OXT | HOT | sing | 0.95Å | 0.95Å | |
| N11 | H11 | sing | 1.00Å | 1.00Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | O24 | 123.3° | 123.3° |
| O23 | C22 | C21 | 117.2° | 117.2° |
| O24 | C22 | C21 | 119.5° | 119.5° |
| C22 | O24 | H24 | 109.5° | 109.5° |
| C22 | C21 | C20 | 111.9° | 111.9° |
| C22 | C21 | H211 | 108.7° | 108.7° |
| C22 | C21 | H212 | 108.1° | 108.1° |
| C21 | C20 | C18 | 109.5° | 109.5° |
| C20 | C21 | H211 | 108.7° | 108.7° |
| C20 | C21 | H212 | 108.2° | 108.2° |
| C21 | C20 | H201 | 109.5° | 109.5° |
| C21 | C20 | H202 | 109.4° | 109.5° |
| C20 | C18 | O19 | 119.5° | 119.5° |
| C20 | C18 | N17 | 117.6° | 117.6° |
| C18 | C20 | H201 | 109.4° | 109.4° |
| C18 | C20 | H202 | 109.4° | 109.4° |
| O19 | C18 | N17 | 123.0° | 123.0° |
| C18 | N17 | C3 | 120.1° | 120.1° |
| C18 | N17 | H17 | 120.0° | 120.0° |
| N17 | C3 | C4 | 121.2° | 121.2° |
| N17 | C3 | C2 | 119.6° | 119.6° |
| C3 | N17 | H17 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.2° | 119.2° |
| C3 | C4 | C10 | 120.1° | 120.1° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C3 | C2 | N1 | 120.2° | 120.2° |
| C3 | C2 | N11 | 116.5° | 116.5° |
| C4 | C10 | C5 | 119.6° | 119.6° |
| C4 | C10 | C9 | 119.5° | 119.5° |
| C10 | C4 | H4 | 120.0° | 120.0° |
| C5 | C10 | C9 | 120.8° | 120.8° |
| C10 | C5 | C6 | 121.1° | 121.1° |
| C10 | C5 | H5 | 119.4° | 119.5° |
| C10 | C9 | C8 | 116.9° | 116.9° |
| C10 | C9 | N1 | 119.0° | 119.0° |
| C5 | C6 | O25 | 124.4° | 124.4° |
| C5 | C6 | C7 | 119.7° | 119.7° |
| C6 | C5 | H5 | 119.4° | 119.4° |
| O25 | C6 | C7 | 115.8° | 115.8° |
| C6 | O25 | H25 | 109.5° | 109.5° |
| C6 | C7 | O26 | 113.2° | 113.2° |
| C6 | C7 | C8 | 120.2° | 120.2° |
| O26 | C7 | C8 | 126.5° | 126.5° |
| C7 | O26 | H26 | 109.5° | 109.5° |
| C7 | C8 | C9 | 121.1° | 121.1° |
| C7 | C8 | H8 | 119.4° | 119.4° |
| C8 | C9 | N1 | 124.1° | 124.1° |
| C9 | C8 | H8 | 119.4° | 119.4° |
| C9 | N1 | C14 | 120.9° | 120.9° |
| C9 | N1 | C2 | 121.9° | 121.9° |
| C14 | N1 | C2 | 117.1° | 117.1° |
| N1 | C14 | C15 | 104.3° | 104.3° |
| N1 | C14 | C13 | 113.4° | 113.4° |
| N1 | C14 | H14 | 111.5° | 111.5° |
| N1 | C2 | N11 | 123.3° | 123.3° |
| C15 | C14 | C13 | 112.7° | 112.7° |
| C14 | C15 | O16 | 118.4° | 118.4° |
| C14 | C15 | OXT | 120.7° | 120.7° |
| C15 | C14 | H14 | 112.3° | 112.3° |
| C14 | C13 | C12 | 116.0° | 116.0° |
| C13 | C14 | H14 | 102.9° | 102.9° |
| C14 | C13 | H131 | 107.3° | 107.4° |
| C14 | C13 | H132 | 105.8° | 105.8° |
| O16 | C15 | OXT | 120.9° | 120.9° |
| C15 | OXT | HOT | 109.5° | 109.5° |
| C2 | N11 | C12 | 126.6° | 126.6° |
| C2 | N11 | H11 | 116.7° | 116.7° |
| N11 | C12 | C13 | 107.6° | 107.6° |
| C12 | N11 | H11 | 116.7° | 116.7° |
| N11 | C12 | H121 | 110.1° | 110.1° |
| N11 | C12 | H122 | 110.5° | 110.5° |
| C12 | C13 | H131 | 107.3° | 107.3° |
| C12 | C13 | H132 | 105.8° | 105.8° |
| C13 | C12 | H121 | 110.1° | 110.1° |
| C13 | C12 | H122 | 110.5° | 110.5° |
| H211 | C21 | H212 | 111.4° | 111.4° |
| H201 | C20 | H202 | 109.6° | 109.5° |
| H131 | C13 | H132 | 114.7° | 114.8° |
| H121 | C12 | H122 | 108.0° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | O24 | C21 | 180.0° | 180.0° |
| O23 | C22 | C21 | C20 | 29.8° | 29.8° |
| O23 | C22 | O24 | H24 | 0.0° | 0.0° |
| O23 | C22 | C21 | H211 | 90.2° | 90.2° |
| O23 | C22 | C21 | H212 | 148.8° | 148.8° |
| O24 | C22 | C21 | C20 | 150.2° | 150.2° |
| O24 | C22 | C21 | H211 | 89.8° | 89.8° |
| O24 | C22 | C21 | H212 | 31.2° | 31.2° |
| C22 | C21 | C20 | H211 | 120.0° | 120.0° |
| C22 | C21 | C20 | H212 | 119.0° | 119.0° |
| C22 | C21 | C20 | C18 | 70.8° | 70.8° |
| C21 | C22 | O24 | H24 | 180.0° | 180.0° |
| C22 | C21 | H211 | H212 | 119.0° | 119.0° |
| C22 | C21 | C20 | H201 | 49.2° | 49.2° |
| C22 | C21 | C20 | H202 | 169.2° | 169.2° |
| C21 | C20 | C18 | H201 | 120.0° | 120.0° |
| C21 | C20 | C18 | H202 | 120.0° | 120.0° |
| C21 | C20 | C18 | O19 | 38.0° | 38.0° |
| C21 | C20 | C18 | N17 | 142.0° | 142.0° |
| C20 | C21 | H211 | H212 | 119.1° | 119.1° |
| C21 | C20 | H201 | H202 | 120.0° | 120.0° |
| C20 | C18 | O19 | N17 | 180.0° | 180.0° |
| C20 | C18 | N17 | C3 | 179.8° | 179.8° |
| C18 | C20 | C21 | H211 | 169.2° | 169.2° |
| C18 | C20 | C21 | H212 | 48.2° | 48.2° |
| C18 | C20 | H201 | H202 | 120.0° | 119.9° |
| C20 | C18 | N17 | H17 | 0.3° | 0.3° |
| O19 | C18 | N17 | C3 | 0.2° | 0.2° |
| O19 | C18 | C20 | H201 | 81.9° | 82.0° |
| O19 | C18 | C20 | H202 | 158.0° | 158.0° |
| O19 | C18 | N17 | H17 | 179.7° | 179.7° |
| C18 | N17 | C3 | H17 | 180.0° | 180.0° |
| C18 | N17 | C3 | C4 | 97.1° | 97.1° |
| C18 | N17 | C3 | C2 | 81.9° | 81.9° |
| N17 | C18 | C20 | H201 | 98.1° | 98.0° |
| N17 | C18 | C20 | H202 | 22.0° | 22.0° |
| N17 | C3 | C4 | C2 | 178.9° | 178.9° |
| N17 | C3 | C4 | C10 | 179.6° | 179.6° |
| N17 | C3 | C2 | N1 | 178.9° | 178.9° |
| N17 | C3 | C2 | N11 | 1.2° | 1.2° |
| N17 | C3 | C4 | H4 | 0.4° | 0.4° |
| C3 | C4 | C10 | H4 | 180.0° | 180.0° |
| C3 | C4 | C10 | C5 | 179.8° | 179.8° |
| C3 | C4 | C10 | C9 | 0.2° | 0.2° |
| C4 | C3 | C2 | N1 | 0.1° | 0.1° |
| C4 | C3 | C2 | N11 | 179.8° | 179.8° |
| C4 | C3 | N17 | H17 | 82.9° | 82.9° |
| C2 | C3 | C4 | C10 | 0.6° | 0.6° |
| C3 | C2 | N1 | C9 | 1.6° | 1.6° |
| C3 | C2 | N1 | C14 | 177.4° | 177.4° |
| C3 | C2 | N1 | N11 | 179.9° | 179.9° |
| C3 | C2 | N11 | C12 | 176.2° | 176.2° |
| C2 | C3 | N17 | H17 | 98.1° | 98.1° |
| C2 | C3 | C4 | H4 | 179.4° | 179.4° |
| C3 | C2 | N11 | H11 | 3.8° | 3.8° |
| C4 | C10 | C5 | C9 | 180.0° | 180.0° |
| C4 | C10 | C5 | C6 | 179.8° | 179.8° |
| C4 | C10 | C9 | C8 | 179.8° | 179.8° |
| C4 | C10 | C9 | N1 | 1.6° | 1.6° |
| C4 | C10 | C5 | H5 | 0.2° | 0.2° |
| C10 | C5 | C6 | H5 | 180.0° | 180.0° |
| C10 | C5 | C6 | O25 | 179.9° | 179.9° |
| C10 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C10 | C9 | C8 | 0.2° | 0.2° |
| C5 | C10 | C9 | N1 | 178.4° | 178.4° |
| C5 | C10 | C4 | H4 | 0.2° | 0.2° |
| C9 | C10 | C5 | C6 | 0.2° | 0.2° |
| C10 | C9 | C8 | C7 | 0.3° | 0.3° |
| C10 | C9 | C8 | N1 | 178.5° | 178.5° |
| C10 | C9 | N1 | C14 | 178.0° | 178.0° |
| C10 | C9 | N1 | C2 | 2.3° | 2.3° |
| C9 | C10 | C4 | H4 | 179.9° | 179.9° |
| C9 | C10 | C5 | H5 | 179.8° | 179.8° |
| C10 | C9 | C8 | H8 | 179.7° | 179.7° |
| C5 | C6 | O25 | C7 | 179.8° | 179.8° |
| C5 | C6 | C7 | O26 | 178.7° | 178.7° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C5 | C6 | O25 | H25 | 77.4° | 77.4° |
| O25 | C6 | C7 | O26 | 1.1° | 1.1° |
| O25 | C6 | C7 | C8 | 179.9° | 179.9° |
| O25 | C6 | C5 | H5 | 0.0° | 0.0° |
| C6 | C7 | O26 | C8 | 178.9° | 178.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.3° |
| C7 | C6 | C5 | H5 | 179.8° | 179.8° |
| C7 | C6 | O25 | H25 | 102.8° | 102.8° |
| C6 | C7 | O26 | H26 | 78.0° | 78.0° |
| C6 | C7 | C8 | H8 | 179.7° | 179.7° |
| O26 | C7 | C8 | C9 | 178.5° | 178.5° |
| O26 | C7 | C8 | H8 | 1.5° | 1.5° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 178.2° | 178.2° |
| C8 | C7 | O26 | H26 | 103.1° | 103.1° |
| C8 | C9 | N1 | C14 | 3.5° | 3.5° |
| C8 | C9 | N1 | C2 | 179.2° | 179.2° |
| C9 | N1 | C14 | C2 | 175.9° | 175.9° |
| C9 | N1 | C14 | C15 | 79.9° | 79.9° |
| C9 | N1 | C14 | C13 | 157.1° | 157.1° |
| C9 | N1 | C2 | N11 | 178.3° | 178.3° |
| N1 | C9 | C8 | H8 | 1.7° | 1.7° |
| C9 | N1 | C14 | H14 | 41.4° | 41.4° |
| N1 | C14 | C15 | C13 | 123.5° | 123.5° |
| N1 | C14 | C15 | H14 | 120.9° | 120.9° |
| N1 | C14 | C13 | H14 | 120.6° | 120.6° |
| N1 | C14 | C15 | O16 | 41.6° | 41.6° |
| N1 | C14 | C15 | OXT | 137.6° | 137.6° |
| C14 | N1 | C2 | N11 | 2.5° | 2.5° |
| N1 | C14 | C13 | C12 | 47.4° | 47.4° |
| N1 | C14 | C13 | H131 | 167.4° | 167.4° |
| N1 | C14 | C13 | H132 | 69.7° | 69.6° |
| C2 | N1 | C14 | C15 | 96.0° | 96.0° |
| C2 | N1 | C14 | C13 | 27.0° | 27.0° |
| N1 | C2 | N11 | C12 | 4.0° | 4.0° |
| C2 | N1 | C14 | H14 | 142.7° | 142.7° |
| N1 | C2 | N11 | H11 | 176.1° | 176.1° |
| C15 | C14 | C13 | H14 | 121.2° | 121.2° |
| C14 | C15 | O16 | OXT | 179.2° | 179.2° |
| C15 | C14 | C13 | C12 | 70.8° | 70.8° |
| C15 | C14 | C13 | H131 | 49.2° | 49.2° |
| C15 | C14 | C13 | H132 | 172.1° | 172.2° |
| C14 | C15 | OXT | HOT | 179.2° | 179.2° |
| C13 | C14 | C15 | O16 | 81.8° | 81.8° |
| C13 | C14 | C15 | OXT | 99.0° | 99.0° |
| C14 | C13 | C12 | N11 | 39.2° | 39.2° |
| C14 | C13 | C12 | H131 | 120.0° | 120.0° |
| C14 | C13 | C12 | H132 | 117.0° | 117.0° |
| C14 | C13 | H131 | H132 | 117.3° | 117.3° |
| C14 | C13 | C12 | H121 | 159.2° | 159.2° |
| C14 | C13 | C12 | H122 | 81.5° | 81.5° |
| O16 | C15 | C14 | H14 | 162.5° | 162.5° |
| O16 | C15 | OXT | HOT | 0.0° | 0.0° |
| OXT | C15 | C14 | H14 | 16.7° | 16.7° |
| C2 | N11 | C12 | H11 | 180.0° | 180.0° |
| C2 | N11 | C12 | C13 | 14.8° | 14.8° |
| C2 | N11 | C12 | H121 | 134.9° | 134.9° |
| C2 | N11 | C12 | H122 | 105.9° | 105.9° |
| N11 | C12 | C13 | H121 | 120.0° | 120.0° |
| N11 | C12 | C13 | H122 | 120.7° | 120.7° |
| N11 | C12 | C13 | H131 | 159.2° | 159.2° |
| N11 | C12 | C13 | H132 | 77.8° | 77.8° |
| N11 | C12 | H121 | H122 | 120.8° | 120.8° |
| C12 | C13 | C14 | H14 | 168.0° | 168.0° |
| C12 | C13 | H131 | H132 | 117.3° | 117.3° |
| C13 | C12 | N11 | H11 | 165.1° | 165.1° |
| C13 | C12 | H121 | H122 | 120.8° | 120.8° |
| H211 | C21 | C20 | H201 | 70.8° | 70.8° |
| H211 | C21 | C20 | H202 | 49.2° | 49.2° |
| H212 | C21 | C20 | H201 | 168.1° | 168.2° |
| H212 | C21 | C20 | H202 | 71.8° | 71.8° |
| H14 | C14 | C13 | H131 | 72.0° | 72.0° |
| H14 | C14 | C13 | H132 | 51.0° | 51.0° |
| H131 | C13 | C12 | H121 | 80.8° | 80.8° |
| H131 | C13 | C12 | H122 | 38.5° | 38.5° |
| H132 | C13 | C12 | H121 | 42.2° | 42.2° |
| H132 | C13 | C12 | H122 | 161.4° | 161.5° |
| H11 | N11 | C12 | H121 | 45.1° | 45.1° |
| H11 | N11 | C12 | H122 | 74.1° | 74.1° |
