4QP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C04 | C03 | sing | 1.53Å | 1.51Å | |
| C03 | C05 | sing | 1.53Å | 1.53Å | |
| O10 | P08 | doub | 1.48Å | 1.47Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| O09 | P08 | sing | 1.61Å | 1.58Å | |
| P08 | C07 | sing | 1.82Å | 1.81Å | |
| P08 | C11 | sing | 1.82Å | 1.82Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C06 | C19 | sing | 1.51Å | 1.50Å | |
| N12 | C11 | sing | 1.47Å | 1.43Å | |
| C19 | O20 | doub | 1.21Å | 1.25Å | |
| C19 | O21 | sing | 1.34Å | 1.27Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | H1 | sing | 1.01Å | 1.00Å | |
| N12 | H2 | sing | 1.01Å | 1.00Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| O09 | H18 | sing | 0.97Å | 0.95Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| O21 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 108.8° | 109.5° |
| C02 | C03 | C05 | 113.6° | 109.5° |
| C03 | C02 | H6 | 109.5° | 109.5° |
| C03 | C02 | H7 | 109.5° | 109.5° |
| C03 | C02 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 107.7° | 109.5° |
| C04 | C03 | C05 | 111.3° | 109.4° |
| C04 | C03 | H9 | 107.7° | 109.4° |
| C03 | C04 | H10 | 109.5° | 109.5° |
| C03 | C04 | H11 | 109.5° | 109.5° |
| C03 | C04 | H12 | 109.5° | 109.5° |
| C03 | C05 | C06 | 113.9° | 109.5° |
| C05 | C03 | H9 | 107.5° | 109.5° |
| C03 | C05 | H13 | 108.3° | 109.5° |
| C03 | C05 | H14 | 108.3° | 109.4° |
| O10 | P08 | O09 | 108.8° | 109.5° |
| O10 | P08 | C07 | 111.5° | 109.5° |
| O10 | P08 | C11 | 106.9° | 109.5° |
| C05 | C06 | C07 | 116.9° | 109.5° |
| C05 | C06 | C19 | 111.9° | 109.5° |
| C06 | C05 | H13 | 108.4° | 109.5° |
| C06 | C05 | H14 | 108.4° | 109.5° |
| C05 | C06 | H15 | 106.5° | 109.4° |
| O09 | P08 | C07 | 108.8° | 109.5° |
| O09 | P08 | C11 | 111.8° | 109.5° |
| P08 | O09 | H18 | 109.5° | 114.1° |
| C07 | P08 | C11 | 109.0° | 109.4° |
| P08 | C07 | C06 | 113.2° | 109.5° |
| P08 | C07 | H16 | 108.5° | 109.5° |
| P08 | C07 | H17 | 108.5° | 109.5° |
| P08 | C11 | N12 | 107.0° | 109.5° |
| P08 | C11 | C13 | 113.2° | 109.4° |
| P08 | C11 | H19 | 105.6° | 109.5° |
| C07 | C06 | C19 | 107.6° | 109.5° |
| C07 | C06 | H15 | 106.6° | 109.4° |
| C06 | C07 | H16 | 108.5° | 109.5° |
| C06 | C07 | H17 | 108.5° | 109.5° |
| C06 | C19 | O20 | 117.9° | 120.0° |
| C06 | C19 | O21 | 120.5° | 120.0° |
| C19 | C06 | H15 | 106.8° | 109.5° |
| N12 | C11 | C13 | 111.9° | 109.5° |
| C11 | N12 | H1 | 109.5° | 111.0° |
| C11 | N12 | H2 | 109.5° | 111.0° |
| N12 | C11 | H19 | 110.1° | 109.5° |
| O20 | C19 | O21 | 121.6° | 120.0° |
| C19 | O21 | H23 | 109.5° | 117.0° |
| C11 | C13 | C14 | 120.3° | 120.0° |
| C11 | C13 | C18 | 120.1° | 119.9° |
| C13 | C11 | H19 | 108.8° | 109.4° |
| C14 | C13 | C18 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | H20 | 119.8° | 120.0° |
| C13 | C18 | C17 | 120.2° | 120.0° |
| C13 | C18 | H22 | 119.9° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| C15 | C14 | H20 | 119.8° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C18 | C17 | H5 | 120.0° | 120.0° |
| C17 | C18 | H22 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C16 | C15 | H4 | 120.0° | 120.0° |
| C15 | C16 | H21 | 120.1° | 120.0° |
| C16 | C17 | H5 | 119.9° | 120.0° |
| C17 | C16 | H21 | 120.1° | 120.0° |
| H1 | N12 | H2 | 109.5° | 111.0° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H6 | C02 | H8 | 109.5° | 109.4° |
| H7 | C02 | H8 | 109.4° | 109.4° |
| H10 | C04 | H11 | 109.5° | 109.4° |
| H10 | C04 | H12 | 109.5° | 109.5° |
| H11 | C04 | H12 | 109.5° | 109.5° |
| H13 | C05 | H14 | 109.5° | 109.5° |
| H16 | C07 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | C05 | 125.9° | 120.0° |
| C02 | C03 | C04 | H9 | 116.5° | 120.0° |
| C02 | C03 | C05 | H9 | 119.1° | 120.1° |
| C02 | C03 | C05 | C06 | 85.2° | 175.0° |
| C03 | C02 | H6 | H7 | 120.0° | 120.0° |
| C03 | C02 | H6 | H8 | 120.0° | 120.0° |
| C03 | C02 | H7 | H8 | 120.0° | 120.0° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| C02 | C03 | C04 | H11 | 60.0° | 60.0° |
| C02 | C03 | C04 | H12 | 60.0° | 60.0° |
| C02 | C03 | C05 | H13 | 35.5° | 64.9° |
| C02 | C03 | C05 | H14 | 154.1° | 55.0° |
| C04 | C03 | C05 | H9 | 117.8° | 120.0° |
| C04 | C03 | C05 | C06 | 151.6° | 65.0° |
| C04 | C03 | C02 | H6 | 180.0° | 60.0° |
| C04 | C03 | C02 | H7 | 60.0° | 60.0° |
| C04 | C03 | C02 | H8 | 60.0° | 180.0° |
| C03 | C04 | H10 | H11 | 120.0° | 120.0° |
| C03 | C04 | H10 | H12 | 120.0° | 120.0° |
| C03 | C04 | H11 | H12 | 120.0° | 120.0° |
| C04 | C03 | C05 | H13 | 87.7° | 55.0° |
| C04 | C03 | C05 | H14 | 31.0° | 175.0° |
| C03 | C05 | C06 | H13 | 120.6° | 120.0° |
| C03 | C05 | C06 | H14 | 120.6° | 119.9° |
| C03 | C05 | C06 | C07 | 168.3° | 175.0° |
| C03 | C05 | C06 | C19 | 43.5° | 65.0° |
| C05 | C03 | C02 | H6 | 55.5° | 59.9° |
| C05 | C03 | C02 | H7 | 175.5° | 180.0° |
| C05 | C03 | C02 | H8 | 64.6° | 60.0° |
| C05 | C03 | C04 | H10 | 54.1° | 60.0° |
| C05 | C03 | C04 | H11 | 65.9° | 180.0° |
| C05 | C03 | C04 | H12 | 174.1° | 60.0° |
| C03 | C05 | H13 | H14 | 118.0° | 119.9° |
| C03 | C05 | C06 | H15 | 72.8° | 55.1° |
| O10 | P08 | O09 | C07 | 121.7° | 120.0° |
| O10 | P08 | O09 | C11 | 117.8° | 120.0° |
| O10 | P08 | C07 | C11 | 117.8° | 120.0° |
| O10 | P08 | C07 | C06 | 42.8° | 55.2° |
| O10 | P08 | C11 | N12 | 91.5° | 60.0° |
| O10 | P08 | C11 | C13 | 144.8° | 60.0° |
| O10 | P08 | C07 | H16 | 77.8° | 175.2° |
| O10 | P08 | C07 | H17 | 163.3° | 64.8° |
| O10 | P08 | O09 | H18 | 0.0° | 179.9° |
| O10 | P08 | C11 | H19 | 25.8° | 180.0° |
| C05 | C06 | C07 | P08 | 37.7° | 75.9° |
| C05 | C06 | C07 | C19 | 126.8° | 120.0° |
| C05 | C06 | C07 | H15 | 118.9° | 119.9° |
| C05 | C06 | C19 | H15 | 116.2° | 120.0° |
| C05 | C06 | C19 | O20 | 107.8° | 34.1° |
| C05 | C06 | C19 | O21 | 72.9° | 145.9° |
| C06 | C05 | C03 | H9 | 33.9° | 54.9° |
| C06 | C05 | H13 | H14 | 118.0° | 120.0° |
| C05 | C06 | C07 | H16 | 158.3° | 44.1° |
| C05 | C06 | C07 | H17 | 82.8° | 164.1° |
| O09 | P08 | C07 | C11 | 122.2° | 120.0° |
| O09 | P08 | C07 | C06 | 77.2° | 64.9° |
| O09 | P08 | C11 | N12 | 27.4° | 180.0° |
| O09 | P08 | C11 | C13 | 96.3° | 60.0° |
| O09 | P08 | C07 | H16 | 162.2° | 55.2° |
| O09 | P08 | C07 | H17 | 43.3° | 175.2° |
| O09 | P08 | C11 | H19 | 144.7° | 59.9° |
| P08 | C07 | C06 | H16 | 120.6° | 120.0° |
| P08 | C07 | C06 | H17 | 120.5° | 120.0° |
| P08 | C07 | C06 | C19 | 164.6° | 164.1° |
| C07 | P08 | C11 | N12 | 147.8° | 60.0° |
| C07 | P08 | C11 | C13 | 24.1° | 180.0° |
| P08 | C07 | C06 | H15 | 81.2° | 44.1° |
| P08 | C07 | H16 | H17 | 118.3° | 120.0° |
| C07 | P08 | O09 | H18 | 121.7° | 60.0° |
| C07 | P08 | C11 | H19 | 94.9° | 60.1° |
| C11 | P08 | C07 | C06 | 160.6° | 175.2° |
| P08 | C11 | N12 | C13 | 124.5° | 120.0° |
| P08 | C11 | N12 | H19 | 114.4° | 120.0° |
| P08 | C11 | C13 | H19 | 117.1° | 120.0° |
| P08 | C11 | C13 | C14 | 84.8° | 95.0° |
| P08 | C11 | C13 | C18 | 96.0° | 85.3° |
| P08 | C11 | N12 | H1 | 180.0° | 59.9° |
| P08 | C11 | N12 | H2 | 60.0° | 176.1° |
| C11 | P08 | C07 | H16 | 40.1° | 64.8° |
| C11 | P08 | C07 | H17 | 78.8° | 55.2° |
| C11 | P08 | O09 | H18 | 117.8° | 59.9° |
| C07 | C06 | C19 | H15 | 114.1° | 120.0° |
| C07 | C06 | C19 | O20 | 122.5° | 85.9° |
| C07 | C06 | C19 | O21 | 56.8° | 94.1° |
| C07 | C06 | C05 | H13 | 71.1° | 55.0° |
| C07 | C06 | C05 | H14 | 47.6° | 65.1° |
| C06 | C07 | H16 | H17 | 118.3° | 120.0° |
| C06 | C19 | O20 | O21 | 179.2° | 179.9° |
| C19 | C06 | C05 | H13 | 164.2° | 175.0° |
| C19 | C06 | C05 | H14 | 77.1° | 55.0° |
| C19 | C06 | C07 | H16 | 74.9° | 75.9° |
| C19 | C06 | C07 | H17 | 44.0° | 44.1° |
| C06 | C19 | O21 | H23 | 179.2° | 179.9° |
| N12 | C11 | C13 | H19 | 121.9° | 120.0° |
| N12 | C11 | C13 | C14 | 36.2° | 145.0° |
| N12 | C11 | C13 | C18 | 143.0° | 34.7° |
| C11 | N12 | H1 | H2 | 120.0° | 124.0° |
| O20 | C19 | C06 | H15 | 8.4° | 154.1° |
| O20 | C19 | O21 | H23 | 0.0° | 0.1° |
| O21 | C19 | C06 | H15 | 170.9° | 25.9° |
| C11 | C13 | C14 | C18 | 179.1° | 179.7° |
| C11 | C13 | C14 | C15 | 179.2° | 179.7° |
| C11 | C13 | C18 | C17 | 179.0° | 179.7° |
| C13 | C11 | N12 | H1 | 55.5° | 60.0° |
| C13 | C11 | N12 | H2 | 175.5° | 64.0° |
| C11 | C13 | C14 | H20 | 0.8° | 0.3° |
| C11 | C13 | C18 | H22 | 0.9° | 0.3° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H4 | 179.9° | 179.9° |
| C14 | C13 | C11 | H19 | 158.1° | 25.0° |
| C14 | C13 | C18 | H22 | 179.9° | 180.0° |
| C18 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | H22 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.6° | 0.1° |
| C13 | C18 | C17 | H5 | 179.4° | 180.0° |
| C18 | C13 | C11 | H19 | 21.1° | 154.7° |
| C18 | C13 | C14 | H20 | 179.9° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C14 | C15 | C16 | H21 | 179.5° | 180.0° |
| C18 | C17 | C16 | C15 | 0.8° | 0.2° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C18 | C17 | C16 | H21 | 179.2° | 179.9° |
| C15 | C16 | C17 | H21 | 180.0° | 179.9° |
| C15 | C16 | C17 | H5 | 179.2° | 180.0° |
| C16 | C15 | C14 | H20 | 179.9° | 179.9° |
| C17 | C16 | C15 | H4 | 179.5° | 180.0° |
| C16 | C17 | C18 | H22 | 179.5° | 179.9° |
| H1 | N12 | C11 | H19 | 65.6° | 180.0° |
| H2 | N12 | C11 | H19 | 54.3° | 56.0° |
| H4 | C15 | C14 | H20 | 0.1° | 0.1° |
| H4 | C15 | C16 | H21 | 0.5° | 0.1° |
| H5 | C17 | C16 | H21 | 0.8° | 0.1° |
| H5 | C17 | C18 | H22 | 0.5° | 0.1° |
| H6 | C02 | H7 | H8 | 120.0° | 119.9° |
| H6 | C02 | C03 | H9 | 63.5° | 180.0° |
| H7 | C02 | C03 | H9 | 56.5° | 59.9° |
| H8 | C02 | C03 | H9 | 176.5° | 60.0° |
| H9 | C03 | C04 | H10 | 63.5° | 60.0° |
| H9 | C03 | C04 | H11 | 176.5° | 60.0° |
| H9 | C03 | C04 | H12 | 56.5° | 180.0° |
| H9 | C03 | C05 | H13 | 154.5° | 175.0° |
| H9 | C03 | C05 | H14 | 86.8° | 65.0° |
| H10 | C04 | H11 | H12 | 120.0° | 120.0° |
| H13 | C05 | C06 | H15 | 47.8° | 65.0° |
| H14 | C05 | C06 | H15 | 166.6° | 175.0° |
| H15 | C06 | C07 | H16 | 39.4° | 164.1° |
| H15 | C06 | C07 | H17 | 158.3° | 75.9° |
