PW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | doub | 1.21Å | 1.26Å | |
| C23 | O25 | sing | 1.34Å | 1.26Å | |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | N21 | sing | 1.47Å | 1.45Å | |
| N21 | C20 | sing | 1.35Å | 1.45Å | |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| O26 | C20 | doub | 1.21Å | 1.18Å | |
| C20 | C19 | sing | 1.48Å | 1.51Å | |
| C02 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.33Å | 1.31Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| N18 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.51Å | |
| C07 | C08 | sing | 1.41Å | 1.40Å | Aromatic |
| C05 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C15 | doub | 1.42Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.40Å | |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| C10 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | O25 | 120.6° | 120.0° |
| O24 | C23 | C22 | 119.7° | 120.0° |
| O25 | C23 | C22 | 119.7° | 120.0° |
| C23 | O25 | H1 | 109.5° | 117.0° |
| C23 | C22 | N21 | 107.0° | 109.5° |
| C23 | C22 | H221 | 110.1° | 109.5° |
| C23 | C22 | H222 | 110.1° | 109.5° |
| C22 | N21 | C20 | 121.3° | 120.0° |
| N21 | C22 | H221 | 110.1° | 109.5° |
| N21 | C22 | H222 | 110.1° | 109.5° |
| C22 | N21 | H211 | 119.4° | 120.0° |
| N21 | C20 | O26 | 122.2° | 120.0° |
| N21 | C20 | C19 | 116.2° | 120.0° |
| C20 | N21 | H211 | 119.3° | 120.0° |
| O01 | C02 | C19 | 120.7° | 120.5° |
| O01 | C02 | C03 | 119.5° | 120.5° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| O26 | C20 | C19 | 121.7° | 120.0° |
| C20 | C19 | C02 | 117.8° | 119.6° |
| C20 | C19 | N18 | 121.0° | 119.7° |
| C19 | C02 | C03 | 119.8° | 119.0° |
| C02 | C19 | N18 | 121.2° | 120.7° |
| C02 | C03 | C04 | 116.9° | 118.4° |
| C02 | C03 | H031 | 121.6° | 120.8° |
| C19 | N18 | C17 | 121.1° | 121.8° |
| C03 | C04 | C17 | 120.9° | 119.2° |
| C03 | C04 | C05 | 116.4° | 120.4° |
| C04 | C03 | H031 | 121.5° | 120.9° |
| N18 | C17 | C04 | 120.1° | 120.9° |
| N18 | C17 | H171 | 119.9° | 119.5° |
| C07 | C06 | C05 | 119.9° | 120.9° |
| C06 | C07 | C08 | 119.5° | 120.0° |
| C07 | C06 | H061 | 120.1° | 119.5° |
| C06 | C07 | H071 | 120.3° | 120.1° |
| C06 | C05 | C04 | 115.9° | 119.7° |
| C06 | C05 | C16 | 121.2° | 120.6° |
| C05 | C06 | H061 | 120.1° | 119.6° |
| C17 | C04 | C05 | 122.7° | 120.4° |
| C04 | C17 | H171 | 120.0° | 119.6° |
| C04 | C05 | C16 | 122.9° | 119.7° |
| C07 | C08 | C09 | 118.6° | 121.0° |
| C07 | C08 | C15 | 120.9° | 119.6° |
| C08 | C07 | H071 | 120.2° | 120.0° |
| C05 | C16 | C15 | 118.7° | 119.5° |
| C05 | C16 | H161 | 120.6° | 120.3° |
| C09 | C08 | C15 | 120.5° | 119.4° |
| C08 | C09 | C10 | 120.1° | 119.7° |
| C08 | C09 | H091 | 119.9° | 120.2° |
| C08 | C15 | C16 | 119.8° | 119.5° |
| C08 | C15 | C14 | 119.5° | 119.4° |
| C16 | C15 | C14 | 120.7° | 121.1° |
| C15 | C16 | H161 | 120.6° | 120.2° |
| C09 | C10 | O11 | 119.9° | 119.6° |
| C09 | C10 | C13 | 119.6° | 120.8° |
| C10 | C09 | H091 | 119.9° | 120.1° |
| C15 | C14 | C13 | 119.9° | 119.7° |
| C15 | C14 | H141 | 120.0° | 120.1° |
| C12 | O11 | C10 | 115.3° | 117.0° |
| O11 | C12 | H122 | 109.5° | 109.5° |
| O11 | C12 | H121 | 109.5° | 109.5° |
| O11 | C12 | H123 | 109.5° | 109.4° |
| O11 | C10 | C13 | 120.4° | 119.6° |
| C10 | C13 | C14 | 120.3° | 120.9° |
| C10 | C13 | H131 | 119.9° | 119.5° |
| C13 | C14 | H141 | 120.1° | 120.1° |
| C14 | C13 | H131 | 119.8° | 119.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| H121 | C12 | H123 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | O25 | C22 | 179.7° | 179.7° |
| O24 | C23 | C22 | N21 | 173.6° | 0.3° |
| O24 | C23 | C22 | H221 | 53.9° | 119.7° |
| O24 | C23 | C22 | H222 | 66.8° | 120.3° |
| O24 | C23 | O25 | H1 | 0.0° | 0.3° |
| O25 | C23 | C22 | N21 | 6.2° | 180.0° |
| O25 | C23 | C22 | H221 | 125.8° | 60.0° |
| O25 | C23 | C22 | H222 | 113.4° | 60.0° |
| C23 | C22 | N21 | H221 | 119.6° | 120.0° |
| C23 | C22 | N21 | H222 | 119.6° | 120.0° |
| C23 | C22 | N21 | C20 | 177.5° | 180.0° |
| C23 | C22 | H221 | H222 | 121.2° | 120.0° |
| C23 | C22 | N21 | H211 | 2.5° | 0.0° |
| C22 | C23 | O25 | H1 | 179.8° | 180.0° |
| C22 | N21 | C20 | H211 | 180.0° | 180.0° |
| C22 | N21 | C20 | O26 | 0.2° | 0.0° |
| C22 | N21 | C20 | C19 | 179.8° | 180.0° |
| N21 | C22 | H221 | H222 | 121.1° | 120.0° |
| N21 | C20 | O26 | C19 | 179.6° | 180.0° |
| N21 | C20 | C19 | C02 | 18.4° | 179.7° |
| N21 | C20 | C19 | N18 | 160.5° | 0.0° |
| C20 | N21 | C22 | H221 | 62.8° | 60.0° |
| C20 | N21 | C22 | H222 | 57.9° | 60.0° |
| O01 | C02 | C19 | C20 | 0.7° | 0.3° |
| O01 | C02 | C19 | C03 | 179.8° | 180.0° |
| O01 | C02 | C19 | N18 | 179.7° | 179.9° |
| O01 | C02 | C03 | C04 | 179.8° | 180.0° |
| O01 | C02 | C03 | H031 | 0.2° | 0.0° |
| O26 | C20 | C19 | C02 | 162.0° | 0.3° |
| O26 | C20 | C19 | N18 | 19.1° | 180.0° |
| O26 | C20 | N21 | H211 | 179.8° | 180.0° |
| C20 | C19 | C02 | N18 | 179.0° | 179.7° |
| C20 | C19 | C02 | C03 | 179.5° | 179.7° |
| C20 | C19 | N18 | C17 | 179.3° | 179.7° |
| C19 | C20 | N21 | H211 | 0.2° | 0.0° |
| C19 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C19 | N18 | C17 | 0.4° | 0.0° |
| C19 | C02 | C03 | H031 | 179.6° | 180.0° |
| C19 | C02 | O01 | H011 | 180.0° | 90.0° |
| C03 | C02 | C19 | N18 | 0.6° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C17 | 0.1° | 0.0° |
| C02 | C03 | C04 | C05 | 179.6° | 180.0° |
| C03 | C02 | O01 | H011 | 0.2° | 90.0° |
| C19 | N18 | C17 | C04 | 0.1° | 0.0° |
| C19 | N18 | C17 | H171 | 180.0° | 179.9° |
| C03 | C04 | C17 | N18 | 0.1° | 0.0° |
| C03 | C04 | C05 | C06 | 42.9° | 0.0° |
| C03 | C04 | C17 | C05 | 179.4° | 179.9° |
| C03 | C04 | C05 | C16 | 136.7° | 180.0° |
| C03 | C04 | C17 | H171 | 179.9° | 180.0° |
| N18 | C17 | C04 | H171 | 180.0° | 180.0° |
| N18 | C17 | C04 | C05 | 179.4° | 179.9° |
| C07 | C06 | C05 | H061 | 180.0° | 179.6° |
| C07 | C06 | C05 | C04 | 179.7° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C07 | C06 | C05 | C16 | 0.1° | 0.3° |
| C06 | C07 | C08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C08 | C15 | 0.0° | 0.1° |
| C06 | C05 | C04 | C17 | 136.6° | 179.9° |
| C06 | C05 | C04 | C16 | 179.6° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.3° |
| C06 | C05 | C16 | C15 | 0.2° | 0.0° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C06 | C05 | C16 | H161 | 179.8° | 180.0° |
| C17 | C04 | C05 | C16 | 43.8° | 0.1° |
| C17 | C04 | C03 | H031 | 179.9° | 180.0° |
| C04 | C05 | C16 | C15 | 179.7° | 179.9° |
| C05 | C04 | C17 | H171 | 0.7° | 0.1° |
| C05 | C04 | C03 | H031 | 0.4° | 0.1° |
| C04 | C05 | C06 | H061 | 0.3° | 0.1° |
| C04 | C05 | C16 | H161 | 0.2° | 0.0° |
| C07 | C08 | C09 | C15 | 180.0° | 180.0° |
| C07 | C08 | C15 | C16 | 0.0° | 0.3° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C15 | C14 | 180.0° | 180.0° |
| C08 | C07 | C06 | H061 | 180.0° | 179.9° |
| C07 | C08 | C09 | H091 | 0.1° | 0.1° |
| C05 | C16 | C15 | C08 | 0.1° | 0.3° |
| C05 | C16 | C15 | H161 | 180.0° | 179.9° |
| C05 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | C05 | C06 | H061 | 179.9° | 179.9° |
| C09 | C08 | C15 | C16 | 180.0° | 179.7° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C15 | C14 | 0.0° | 0.0° |
| C08 | C09 | C10 | O11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C13 | 0.1° | 0.0° |
| C09 | C08 | C07 | H071 | 0.0° | 0.3° |
| C08 | C15 | C16 | C14 | 180.0° | 179.7° |
| C15 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C15 | C14 | C13 | 0.0° | 0.0° |
| C08 | C15 | C14 | H141 | 179.9° | 180.0° |
| C15 | C08 | C07 | H071 | 180.0° | 179.7° |
| C15 | C08 | C09 | H091 | 179.9° | 180.0° |
| C08 | C15 | C16 | H161 | 179.9° | 179.7° |
| C16 | C15 | C14 | C13 | 180.0° | 179.7° |
| C16 | C15 | C14 | H141 | 0.1° | 0.3° |
| C09 | C10 | O11 | C12 | 20.9° | 180.0° |
| C09 | C10 | O11 | C13 | 179.8° | 180.0° |
| C09 | C10 | C13 | C14 | 0.1° | 0.0° |
| C09 | C10 | C13 | H131 | 179.9° | 179.9° |
| C15 | C14 | C13 | C10 | 0.0° | 0.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | H131 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 0.1° | 0.1° |
| C12 | O11 | C10 | C13 | 159.3° | 0.0° |
| O11 | C12 | H122 | H121 | 120.0° | 120.1° |
| O11 | C12 | H122 | H123 | 120.0° | 119.9° |
| O11 | C12 | H121 | H123 | 120.0° | 119.9° |
| O11 | C10 | C13 | C14 | 179.9° | 180.0° |
| C10 | O11 | C12 | H122 | 180.0° | 180.0° |
| C10 | O11 | C12 | H121 | 60.0° | 59.9° |
| C10 | O11 | C12 | H123 | 60.0° | 60.0° |
| O11 | C10 | C13 | H131 | 0.1° | 0.0° |
| O11 | C10 | C09 | H091 | 0.0° | 0.1° |
| C10 | C13 | C14 | H131 | 180.0° | 179.9° |
| C10 | C13 | C14 | H141 | 180.0° | 180.0° |
| C13 | C10 | C09 | H091 | 179.9° | 180.0° |
| H221 | C22 | N21 | H211 | 117.2° | 120.0° |
| H222 | C22 | N21 | H211 | 122.1° | 120.0° |
| H122 | C12 | H121 | H123 | 120.0° | 120.0° |
| H141 | C14 | C13 | H131 | 0.0° | 0.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.4° |
