6MS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | P18 | doub | 1.48Å | 1.51Å | |
| O21 | P18 | sing | 1.61Å | 1.51Å | |
| P18 | C17 | sing | 1.82Å | 1.82Å | |
| P18 | O19 | sing | 1.61Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| N11 | C10 | sing | 1.36Å | 1.32Å | Aromatic |
| N11 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | N09 | doub | 1.30Å | 1.34Å | Aromatic |
| C07 | N06 | sing | 1.34Å | 1.43Å | |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| N06 | C04 | doub | 1.31Å | 1.43Å | |
| N09 | C08 | sing | 1.36Å | 1.37Å | Aromatic |
| C08 | C02 | sing | 1.41Å | 1.50Å | |
| C04 | N05 | sing | 1.37Å | 1.38Å | |
| C04 | N03 | sing | 1.36Å | 1.41Å | |
| C02 | N03 | sing | 1.35Å | 1.39Å | |
| C02 | O01 | doub | 1.22Å | 1.21Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| N05 | H3 | sing | 0.97Å | 1.00Å | |
| N05 | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| O19 | H17 | sing | 0.97Å | 0.95Å | |
| O21 | H18 | sing | 0.97Å | 0.95Å | |
| N03 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | P18 | O21 | 108.1° | 109.5° |
| O20 | P18 | C17 | 108.7° | 109.5° |
| O20 | P18 | O19 | 110.1° | 109.5° |
| O21 | P18 | C17 | 110.9° | 109.5° |
| O21 | P18 | O19 | 110.0° | 109.4° |
| P18 | O21 | H18 | 109.5° | 114.0° |
| C17 | P18 | O19 | 109.0° | 109.5° |
| P18 | C17 | C16 | 108.4° | 109.5° |
| P18 | C17 | H15 | 109.7° | 109.4° |
| P18 | C17 | H16 | 109.7° | 109.5° |
| P18 | O19 | H17 | 109.5° | 114.0° |
| C17 | C16 | C15 | 115.0° | 109.5° |
| C17 | C16 | H13 | 108.1° | 109.4° |
| C17 | C16 | H14 | 108.1° | 109.5° |
| C16 | C17 | H15 | 109.7° | 109.5° |
| C16 | C17 | H16 | 109.8° | 109.5° |
| C16 | C15 | C14 | 108.8° | 109.5° |
| C16 | C15 | H11 | 109.6° | 109.5° |
| C16 | C15 | H12 | 109.7° | 109.4° |
| C15 | C16 | H13 | 108.1° | 109.5° |
| C15 | C16 | H14 | 108.1° | 109.5° |
| C15 | C14 | C13 | 112.9° | 109.5° |
| C15 | C14 | H9 | 108.6° | 109.4° |
| C15 | C14 | H10 | 108.6° | 109.5° |
| C14 | C15 | H11 | 109.7° | 109.5° |
| C14 | C15 | H12 | 109.6° | 109.5° |
| C14 | C13 | C12 | 111.4° | 109.5° |
| C14 | C13 | H7 | 109.0° | 109.4° |
| C14 | C13 | H8 | 109.0° | 109.5° |
| C13 | C14 | H9 | 108.6° | 109.4° |
| C13 | C14 | H10 | 108.6° | 109.5° |
| C13 | C12 | N11 | 108.4° | 109.4° |
| C13 | C12 | H1 | 109.8° | 109.4° |
| C13 | C12 | H2 | 109.7° | 109.5° |
| C12 | C13 | H7 | 109.0° | 109.5° |
| C12 | C13 | H8 | 109.0° | 109.5° |
| C12 | N11 | C10 | 128.4° | 126.3° |
| C12 | N11 | C07 | 122.1° | 126.3° |
| N11 | C12 | H1 | 109.7° | 109.5° |
| N11 | C12 | H2 | 109.8° | 109.5° |
| C10 | N11 | C07 | 109.5° | 107.5° |
| N11 | C10 | N09 | 109.8° | 109.8° |
| N11 | C10 | H6 | 125.1° | 125.1° |
| N11 | C07 | N06 | 131.4° | 134.2° |
| N11 | C07 | C08 | 105.9° | 106.1° |
| C10 | N09 | C08 | 107.2° | 109.3° |
| N09 | C10 | H6 | 125.1° | 125.1° |
| N06 | C07 | C08 | 122.8° | 119.7° |
| C07 | N06 | C04 | 117.0° | 121.1° |
| C07 | C08 | N09 | 107.7° | 107.2° |
| C07 | C08 | C02 | 118.8° | 118.6° |
| N06 | C04 | N05 | 122.0° | 119.0° |
| N06 | C04 | N03 | 121.7° | 121.9° |
| N09 | C08 | C02 | 133.5° | 134.2° |
| C08 | C02 | N03 | 117.9° | 118.4° |
| C08 | C02 | O01 | 124.4° | 120.8° |
| N05 | C04 | N03 | 116.3° | 119.0° |
| C04 | N05 | H3 | 120.0° | 120.0° |
| C04 | N05 | H4 | 120.0° | 120.0° |
| C04 | N03 | C02 | 121.8° | 120.3° |
| C04 | N03 | H5 | 119.1° | 119.8° |
| N03 | C02 | O01 | 117.7° | 120.8° |
| C02 | N03 | H5 | 119.1° | 119.9° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | N05 | H4 | 120.0° | 120.1° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | P18 | O21 | C17 | 119.1° | 120.0° |
| O20 | P18 | O21 | O19 | 120.2° | 120.0° |
| O20 | P18 | C17 | O19 | 120.0° | 120.0° |
| O20 | P18 | C17 | C16 | 53.7° | 55.0° |
| O20 | P18 | C17 | H15 | 173.5° | 175.0° |
| O20 | P18 | C17 | H16 | 66.1° | 65.0° |
| O20 | P18 | O19 | H17 | 0.0° | 180.0° |
| O20 | P18 | O21 | H18 | 0.0° | 60.0° |
| O21 | P18 | C17 | O19 | 121.3° | 120.0° |
| O21 | P18 | C17 | C16 | 172.4° | 175.0° |
| O21 | P18 | C17 | H15 | 67.8° | 65.0° |
| O21 | P18 | C17 | H16 | 52.6° | 55.0° |
| O21 | P18 | O19 | H17 | 119.0° | 60.0° |
| P18 | C17 | C16 | H15 | 119.8° | 120.0° |
| P18 | C17 | C16 | H16 | 119.8° | 120.0° |
| P18 | C17 | C16 | C15 | 179.6° | 180.0° |
| P18 | C17 | C16 | H13 | 58.8° | 60.0° |
| P18 | C17 | C16 | H14 | 59.6° | 60.0° |
| P18 | C17 | H15 | H16 | 120.5° | 119.9° |
| C17 | P18 | O19 | H17 | 119.2° | 60.0° |
| C17 | P18 | O21 | H18 | 119.1° | 180.0° |
| O19 | P18 | C17 | C16 | 66.3° | 65.0° |
| O19 | P18 | C17 | H15 | 53.5° | 55.0° |
| O19 | P18 | C17 | H16 | 173.9° | 175.0° |
| O19 | P18 | O21 | H18 | 120.2° | 60.0° |
| C17 | C16 | C15 | H13 | 120.8° | 120.0° |
| C17 | C16 | C15 | H14 | 120.8° | 120.0° |
| C17 | C16 | C15 | C14 | 177.0° | 180.0° |
| C17 | C16 | C15 | H11 | 63.1° | 60.0° |
| C17 | C16 | C15 | H12 | 57.1° | 60.0° |
| C17 | C16 | H13 | H14 | 117.5° | 120.0° |
| C16 | C17 | H15 | H16 | 120.5° | 120.1° |
| C16 | C15 | C14 | H11 | 119.9° | 120.0° |
| C16 | C15 | C14 | H12 | 119.9° | 120.0° |
| C16 | C15 | C14 | C13 | 135.7° | 180.0° |
| C16 | C15 | C14 | H9 | 103.7° | 60.0° |
| C16 | C15 | C14 | H10 | 15.2° | 60.0° |
| C16 | C15 | H11 | H12 | 120.3° | 120.0° |
| C15 | C16 | H13 | H14 | 117.5° | 120.1° |
| C15 | C16 | C17 | H15 | 60.6° | 60.0° |
| C15 | C16 | C17 | H16 | 59.8° | 60.0° |
| C15 | C14 | C13 | H9 | 120.5° | 120.0° |
| C15 | C14 | C13 | H10 | 120.5° | 120.1° |
| C15 | C14 | C13 | C12 | 169.1° | NaN° |
| C15 | C14 | C13 | H7 | 48.8° | 60.0° |
| C15 | C14 | C13 | H8 | 70.6° | 59.9° |
| C15 | C14 | H9 | H10 | 118.4° | 120.0° |
| C14 | C15 | H11 | H12 | 120.3° | 120.1° |
| C14 | C15 | C16 | H13 | 56.2° | 60.1° |
| C14 | C15 | C16 | H14 | 62.2° | 60.0° |
| C14 | C13 | C12 | H7 | 120.3° | 119.9° |
| C14 | C13 | C12 | H8 | 120.3° | 120.1° |
| C14 | C13 | C12 | N11 | 124.4° | 180.0° |
| C14 | C13 | C12 | H1 | 115.8° | 60.1° |
| C14 | C13 | C12 | H2 | 4.5° | 59.9° |
| C14 | C13 | H7 | H8 | 119.1° | 120.0° |
| C13 | C14 | H9 | H10 | 118.5° | 120.0° |
| C13 | C14 | C15 | H11 | 15.8° | 60.0° |
| C13 | C14 | C15 | H12 | 104.3° | 60.0° |
| C13 | C12 | N11 | H1 | 119.9° | 119.9° |
| C13 | C12 | N11 | H2 | 119.8° | 120.0° |
| C13 | C12 | N11 | C10 | 102.1° | 95.1° |
| C13 | C12 | N11 | C07 | 77.1° | 85.4° |
| C13 | C12 | H1 | H2 | 120.5° | 120.0° |
| C12 | C13 | H7 | H8 | 119.1° | 120.0° |
| C12 | C13 | C14 | H9 | 70.4° | 60.0° |
| C12 | C13 | C14 | H10 | 48.6° | 59.9° |
| C12 | N11 | C10 | C07 | 179.3° | 179.6° |
| C12 | N11 | C10 | N09 | 179.4° | 180.0° |
| C12 | N11 | C07 | N06 | 1.1° | 0.3° |
| C12 | N11 | C07 | C08 | 179.8° | 179.9° |
| N11 | C12 | H1 | H2 | 120.5° | 120.1° |
| C12 | N11 | C10 | H6 | 0.6° | 0.3° |
| N11 | C12 | C13 | H7 | 4.1° | 60.0° |
| N11 | C12 | C13 | H8 | 115.4° | 60.0° |
| N11 | C10 | N09 | H6 | 180.0° | 179.7° |
| C10 | N11 | C07 | N06 | 178.3° | 179.9° |
| C10 | N11 | C07 | C08 | 0.4° | 0.3° |
| N11 | C10 | N09 | C08 | 0.3° | 0.3° |
| C10 | N11 | C12 | H1 | 138.0° | 24.9° |
| C10 | N11 | C12 | H2 | 17.7° | 144.9° |
| C07 | N11 | C10 | N09 | 0.1° | 0.4° |
| N11 | C07 | N06 | C08 | 178.5° | 179.8° |
| N11 | C07 | N06 | C04 | 179.7° | 180.0° |
| N11 | C07 | C08 | N09 | 0.6° | 0.1° |
| N11 | C07 | C08 | C02 | 179.6° | 179.7° |
| C07 | N11 | C12 | H1 | 42.7° | 154.7° |
| C07 | N11 | C12 | H2 | 163.1° | 34.6° |
| C07 | N11 | C10 | H6 | 179.9° | 180.0° |
| C10 | N09 | C08 | C07 | 0.5° | 0.1° |
| C10 | N09 | C08 | C02 | 179.4° | 179.4° |
| N06 | C07 | C08 | N09 | 178.2° | 180.0° |
| N06 | C07 | C08 | C02 | 0.8° | 0.4° |
| C07 | N06 | C04 | N05 | 178.4° | 180.0° |
| C07 | N06 | C04 | N03 | 0.0° | 0.1° |
| C08 | C07 | N06 | C04 | 1.2° | 0.3° |
| C07 | C08 | N09 | C02 | 178.8° | 179.5° |
| C07 | C08 | C02 | N03 | 0.8° | 0.4° |
| C07 | C08 | C02 | O01 | 178.5° | 179.8° |
| N06 | C04 | N05 | N03 | 178.5° | 179.9° |
| N06 | C04 | N03 | C02 | 1.6° | 0.0° |
| N06 | C04 | N05 | H3 | 0.0° | 179.9° |
| N06 | C04 | N05 | H4 | 180.0° | 0.1° |
| N06 | C04 | N03 | H5 | 178.4° | 179.9° |
| N09 | C08 | C02 | N03 | 179.5° | 179.9° |
| N09 | C08 | C02 | O01 | 2.8° | 0.3° |
| C08 | N09 | C10 | H6 | 179.7° | 180.0° |
| C08 | C02 | N03 | C04 | 2.0° | 0.2° |
| C08 | C02 | N03 | O01 | 177.8° | 179.8° |
| C08 | C02 | N03 | H5 | 178.1° | 179.7° |
| N05 | C04 | N03 | C02 | 179.9° | 180.0° |
| C04 | N05 | H3 | H4 | 180.0° | 179.9° |
| N05 | C04 | N03 | H5 | 0.1° | 0.0° |
| C04 | N03 | C02 | H5 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 179.8° | 180.0° |
| N03 | C04 | N05 | H3 | 178.5° | 0.1° |
| N03 | C04 | N05 | H4 | 1.6° | 180.0° |
| O01 | C02 | N03 | H5 | 0.2° | 0.1° |
| H1 | C12 | C13 | H7 | 123.9° | 180.0° |
| H1 | C12 | C13 | H8 | 4.5° | 60.0° |
| H2 | C12 | C13 | H7 | 115.8° | 60.0° |
| H2 | C12 | C13 | H8 | 124.8° | 180.0° |
| H7 | C13 | C14 | H9 | 169.3° | 180.0° |
| H7 | C13 | C14 | H10 | 71.7° | 60.0° |
| H8 | C13 | C14 | H9 | 49.9° | 60.0° |
| H8 | C13 | C14 | H10 | 168.9° | NaN° |
| H9 | C14 | C15 | H11 | 136.3° | 180.0° |
| H9 | C14 | C15 | H12 | 16.2° | 60.0° |
| H10 | C14 | C15 | H11 | 104.7° | 60.0° |
| H10 | C14 | C15 | H12 | 135.1° | 180.0° |
| H11 | C15 | C16 | H13 | 176.1° | 179.9° |
| H11 | C15 | C16 | H14 | 57.7° | 60.0° |
| H12 | C15 | C16 | H13 | 63.7° | 60.0° |
| H12 | C15 | C16 | H14 | 177.9° | 180.0° |
| H13 | C16 | C17 | H15 | 178.6° | 60.0° |
| H13 | C16 | C17 | H16 | 61.0° | 180.0° |
| H14 | C16 | C17 | H15 | 60.3° | 180.0° |
| H14 | C16 | C17 | H16 | 179.3° | 60.0° |
