P71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C02 | doub | 1.22Å | 1.25Å | |
| O01 | C02 | sing | 1.35Å | 1.24Å | |
| C02 | C03 | sing | 1.40Å | 1.54Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| O15 | C14 | sing | 1.36Å | 1.28Å | |
| C16 | C14 | doub | 1.36Å | 1.40Å | |
| C16 | N18 | sing | 1.36Å | 1.39Å | |
| C14 | C13 | sing | 1.42Å | 1.47Å | |
| C03 | N11 | doub | 1.33Å | 1.30Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| N11 | C12 | sing | 1.32Å | 1.39Å | |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.40Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.51Å | |
| C05 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.38Å | |
| C13 | C20 | sing | 1.41Å | 1.43Å | |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.37Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | O22 | sing | 1.43Å | 1.38Å | |
| O22 | P23 | sing | 1.61Å | 1.65Å | |
| O24 | P23 | doub | 1.48Å | 1.48Å | |
| P23 | O25 | sing | 1.61Å | 1.52Å | |
| P23 | O26 | sing | 1.61Å | 1.51Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å | |
| O15 | H3 | sing | 0.97Å | 0.95Å | |
| O25 | H4 | sing | 0.97Å | 0.95Å | |
| O26 | H5 | sing | 0.97Å | 0.95Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C02 | O01 | 125.2° | 120.0° |
| O27 | C02 | C03 | 116.7° | 120.0° |
| O01 | C02 | C03 | 118.2° | 120.0° |
| C02 | O01 | H2 | 109.5° | 114.0° |
| C02 | C03 | N11 | 113.1° | 120.0° |
| C02 | C03 | C04 | 121.2° | 120.0° |
| C17 | C16 | C14 | 122.1° | 119.7° |
| C17 | C16 | N18 | 115.7° | 119.7° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H173 | 109.4° | 109.5° |
| O15 | C14 | C16 | 123.3° | 120.5° |
| O15 | C14 | C13 | 121.2° | 120.5° |
| C14 | O15 | H3 | 109.5° | 114.0° |
| C14 | C16 | N18 | 122.2° | 120.7° |
| C16 | C14 | C13 | 115.6° | 119.1° |
| C16 | N18 | C19 | 120.5° | 121.4° |
| C16 | N18 | H181 | 119.7° | 119.3° |
| C14 | C13 | C12 | 115.7° | 120.7° |
| C14 | C13 | C20 | 121.8° | 118.7° |
| N11 | C03 | C04 | 125.7° | 120.0° |
| C03 | N11 | C12 | 128.7° | 120.0° |
| C03 | C04 | C05 | 109.4° | 109.5° |
| C03 | C04 | H042 | 109.5° | 109.5° |
| C03 | C04 | H041 | 109.5° | 109.4° |
| N11 | C12 | C13 | 124.0° | 120.0° |
| N11 | C12 | H121 | 118.0° | 120.0° |
| C06 | C07 | C08 | 120.8° | 120.0° |
| C07 | C06 | C05 | 121.3° | 120.0° |
| C07 | C06 | H061 | 119.3° | 120.0° |
| C06 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | C09 | 118.7° | 120.0° |
| C08 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | H081 | 120.7° | 120.0° |
| C06 | C05 | C04 | 121.5° | 120.0° |
| C06 | C05 | C10 | 117.1° | 120.0° |
| C05 | C06 | H061 | 119.3° | 120.0° |
| N18 | C19 | C20 | 121.7° | 120.8° |
| N18 | C19 | H191 | 119.2° | 119.5° |
| C19 | N18 | H181 | 119.7° | 119.3° |
| C08 | C09 | C10 | 120.8° | 120.0° |
| C09 | C08 | H081 | 120.7° | 120.0° |
| C08 | C09 | H091 | 119.6° | 120.0° |
| C04 | C05 | C10 | 121.3° | 120.0° |
| C05 | C04 | H042 | 109.5° | 109.5° |
| C05 | C04 | H041 | 109.5° | 109.5° |
| C05 | C10 | C09 | 121.2° | 120.0° |
| C05 | C10 | H101 | 119.4° | 120.0° |
| C12 | C13 | C20 | 122.2° | 120.7° |
| C13 | C12 | H121 | 118.0° | 120.0° |
| C13 | C20 | C19 | 118.0° | 119.3° |
| C13 | C20 | C21 | 120.1° | 120.4° |
| C10 | C09 | H091 | 119.6° | 120.0° |
| C09 | C10 | H101 | 119.4° | 120.0° |
| C19 | C20 | C21 | 121.8° | 120.3° |
| C20 | C19 | H191 | 119.1° | 119.6° |
| C20 | C21 | O22 | 111.2° | 109.5° |
| C20 | C21 | H212 | 109.0° | 109.5° |
| C20 | C21 | H211 | 109.0° | 109.4° |
| C21 | O22 | P23 | 122.9° | 123.0° |
| O22 | C21 | H212 | 109.1° | 109.5° |
| O22 | C21 | H211 | 109.1° | 109.5° |
| O22 | P23 | O24 | 108.0° | 109.5° |
| O22 | P23 | O25 | 100.3° | 109.5° |
| O22 | P23 | O26 | 101.2° | 109.5° |
| O24 | P23 | O25 | 116.3° | 109.5° |
| O24 | P23 | O26 | 114.1° | 109.5° |
| O25 | P23 | O26 | 114.5° | 109.5° |
| P23 | O25 | H4 | 109.5° | 114.0° |
| P23 | O26 | H5 | 109.5° | 114.0° |
| H042 | C04 | H041 | 109.4° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C02 | O01 | C03 | 180.0° | 179.8° |
| O27 | C02 | C03 | N11 | 17.6° | 179.8° |
| O27 | C02 | C03 | C04 | 161.3° | 0.3° |
| O27 | C02 | O01 | H2 | 0.0° | 0.3° |
| O01 | C02 | C03 | N11 | 162.4° | 0.0° |
| O01 | C02 | C03 | C04 | 18.7° | 180.0° |
| C02 | C03 | N11 | C04 | 178.8° | 179.9° |
| C02 | C03 | N11 | C12 | 178.5° | 174.1° |
| C02 | C03 | C04 | C05 | 77.4° | 91.2° |
| C02 | C03 | C04 | H042 | 42.6° | 28.8° |
| C02 | C03 | C04 | H041 | 162.6° | 148.8° |
| C03 | C02 | O01 | H2 | 180.0° | 180.0° |
| C17 | C16 | C14 | O15 | 0.9° | 0.1° |
| C17 | C16 | C14 | N18 | 176.8° | 179.9° |
| C17 | C16 | C14 | C13 | 179.6° | 180.0° |
| C17 | C16 | N18 | C19 | 179.3° | 179.7° |
| C16 | C17 | H172 | H171 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C17 | C16 | N18 | H181 | 0.7° | 0.1° |
| O15 | C14 | C16 | C13 | 178.6° | 180.0° |
| O15 | C14 | C16 | N18 | 177.8° | 180.0° |
| O15 | C14 | C13 | C12 | 2.7° | 0.0° |
| O15 | C14 | C13 | C20 | 177.5° | 179.8° |
| C14 | C16 | N18 | C19 | 3.7° | 0.2° |
| C16 | C14 | C13 | C12 | 178.7° | 180.0° |
| C16 | C14 | C13 | C20 | 3.8° | 0.2° |
| C14 | C16 | C17 | H172 | 180.0° | 89.9° |
| C14 | C16 | C17 | H171 | 60.0° | 150.0° |
| C14 | C16 | C17 | H173 | 60.0° | 30.0° |
| C16 | C14 | O15 | H3 | 180.0° | 0.0° |
| C14 | C16 | N18 | H181 | 176.3° | 180.0° |
| N18 | C16 | C14 | C13 | 3.6° | 0.0° |
| C16 | N18 | C19 | H181 | 180.0° | 179.8° |
| C16 | N18 | C19 | C20 | 3.8° | 0.2° |
| N18 | C16 | C17 | H172 | 3.0° | 90.0° |
| N18 | C16 | C17 | H171 | 123.0° | 30.0° |
| N18 | C16 | C17 | H173 | 117.0° | 150.1° |
| C16 | N18 | C19 | H191 | 176.2° | 179.7° |
| C14 | C13 | C12 | N11 | 12.3° | 0.2° |
| C14 | C13 | C12 | C20 | 174.8° | 179.8° |
| C14 | C13 | C20 | C19 | 4.1° | 0.2° |
| C14 | C13 | C20 | C21 | 179.0° | 179.7° |
| C14 | C13 | C12 | H121 | 167.7° | 179.7° |
| C13 | C14 | O15 | H3 | 1.4° | 180.0° |
| N11 | C03 | C04 | C05 | 101.3° | 88.7° |
| C03 | N11 | C12 | C13 | 158.4° | 170.8° |
| N11 | C03 | C04 | H042 | 138.7° | 151.2° |
| N11 | C03 | C04 | H041 | 18.7° | 31.3° |
| C03 | N11 | C12 | H121 | 21.6° | 9.1° |
| C04 | C03 | N11 | C12 | 0.3° | 5.9° |
| C03 | C04 | C05 | C06 | 78.2° | 89.7° |
| C03 | C04 | C05 | H042 | 120.0° | 120.0° |
| C03 | C04 | C05 | H041 | 120.0° | 120.0° |
| C03 | C04 | C05 | C10 | 98.5° | 90.0° |
| C03 | C04 | H042 | H041 | 120.0° | 119.9° |
| N11 | C12 | C13 | H121 | 180.0° | 179.9° |
| N11 | C12 | C13 | C20 | 162.6° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C07 | C06 | C05 | C04 | 178.5° | 180.0° |
| C07 | C06 | C05 | C10 | 1.6° | 0.3° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.7° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.2° |
| C08 | C07 | C06 | H061 | 179.3° | 180.0° |
| C07 | C08 | C09 | H091 | 179.7° | 180.0° |
| C06 | C05 | C04 | C10 | 176.8° | 179.7° |
| C06 | C05 | C10 | C09 | 1.8° | 0.5° |
| C06 | C05 | C04 | H042 | 41.8° | 150.3° |
| C06 | C05 | C04 | H041 | 161.8° | 30.3° |
| C05 | C06 | C07 | H071 | 179.2° | 180.0° |
| C06 | C05 | C10 | H101 | 178.2° | 179.7° |
| N18 | C19 | C20 | C13 | 4.0° | 0.0° |
| N18 | C19 | C20 | H191 | 180.0° | 179.9° |
| N18 | C19 | C20 | C21 | 179.2° | 179.9° |
| C08 | C09 | C10 | C05 | 1.2° | 0.5° |
| C08 | C09 | C10 | H091 | 180.0° | 179.8° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | C10 | H101 | 178.9° | 179.8° |
| C04 | C05 | C10 | C09 | 178.7° | 179.8° |
| C05 | C04 | H042 | H041 | 120.0° | 120.0° |
| C04 | C05 | C06 | H061 | 1.6° | 0.0° |
| C04 | C05 | C10 | H101 | 1.3° | 0.0° |
| C05 | C10 | C09 | H101 | 180.0° | 179.8° |
| C10 | C05 | C04 | H042 | 141.5° | 30.0° |
| C10 | C05 | C04 | H041 | 21.5° | 150.0° |
| C10 | C05 | C06 | H061 | 178.4° | 179.7° |
| C05 | C10 | C09 | H091 | 178.8° | 179.7° |
| C12 | C13 | C20 | C19 | 178.6° | 180.0° |
| C12 | C13 | C20 | C21 | 4.5° | 0.1° |
| C13 | C20 | C19 | C21 | 176.8° | 180.0° |
| C13 | C20 | C21 | O22 | 72.0° | 180.0° |
| C20 | C13 | C12 | H121 | 17.4° | 0.1° |
| C13 | C20 | C19 | H191 | 176.0° | 179.9° |
| C13 | C20 | C21 | H212 | 167.8° | 60.0° |
| C13 | C20 | C21 | H211 | 48.3° | 60.0° |
| C10 | C09 | C08 | H081 | 179.7° | 179.8° |
| C19 | C20 | C21 | O22 | 104.8° | 0.0° |
| C19 | C20 | C21 | H212 | 15.5° | 120.0° |
| C19 | C20 | C21 | H211 | 134.9° | 120.0° |
| C20 | C19 | N18 | H181 | 176.1° | 180.0° |
| C20 | C21 | O22 | H212 | 120.3° | 120.0° |
| C20 | C21 | O22 | H211 | 120.3° | 120.0° |
| C20 | C21 | O22 | P23 | 147.3° | 180.0° |
| C21 | C20 | C19 | H191 | 0.8° | 0.0° |
| C20 | C21 | H212 | H211 | 119.2° | 120.0° |
| C21 | O22 | P23 | O24 | 64.9° | 55.0° |
| C21 | O22 | P23 | O25 | 173.0° | 175.0° |
| C21 | O22 | P23 | O26 | 55.2° | 65.0° |
| O22 | C21 | H212 | H211 | 119.2° | 120.0° |
| O22 | P23 | O24 | O25 | 111.7° | 120.0° |
| O22 | P23 | O24 | O26 | 111.7° | 120.0° |
| O22 | P23 | O25 | O26 | 107.5° | 120.0° |
| P23 | O22 | C21 | H212 | 92.4° | 60.0° |
| P23 | O22 | C21 | H211 | 27.1° | 60.0° |
| O22 | P23 | O25 | H4 | 116.0° | 180.0° |
| O22 | P23 | O26 | H5 | 115.6° | 60.0° |
| O24 | P23 | O25 | O26 | 136.5° | 120.0° |
| O24 | P23 | O25 | H4 | 0.0° | 60.0° |
| O24 | P23 | O26 | H5 | 0.0° | 180.0° |
| O25 | P23 | O26 | H5 | 137.5° | 60.0° |
| O26 | P23 | O25 | H4 | 136.5° | 60.0° |
| H061 | C06 | C07 | H071 | 0.7° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.1° |
| H081 | C08 | C09 | H091 | 0.3° | 0.0° |
| H091 | C09 | C10 | H101 | 1.1° | 0.0° |
| H172 | C17 | H171 | H173 | 120.0° | 119.9° |
| H191 | C19 | N18 | H181 | 3.9° | 0.1° |
