D9Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.36Å | 1.49Å | |
| C06 | C07 | sing | 1.41Å | 1.53Å | |
| C05 | C04 | sing | 1.42Å | 1.49Å | |
| O08 | C07 | doub | 1.22Å | 1.18Å | |
| C07 | N02 | sing | 1.35Å | 1.49Å | |
| O10 | C09 | doub | 1.22Å | 1.18Å | |
| C04 | C09 | sing | 1.48Å | 1.53Å | |
| C04 | C03 | doub | 1.38Å | 1.53Å | |
| C09 | N11 | sing | 1.35Å | 1.45Å | |
| N02 | C03 | sing | 1.35Å | 1.49Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N14 | C13 | sing | 1.47Å | 1.20Å | |
| N14 | C18 | sing | 1.49Å | 1.27Å | |
| N14 | C15 | sing | 1.48Å | 1.51Å | |
| C18 | C17 | sing | 1.55Å | 1.62Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.55Å | 1.25Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 119.9° | 119.5° |
| C06 | C05 | C04 | 119.9° | 119.0° |
| C06 | C05 | H11 | 120.1° | 120.5° |
| C05 | C06 | H12 | 120.1° | 120.2° |
| C06 | C07 | O08 | 120.0° | 119.7° |
| C06 | C07 | N02 | 120.2° | 120.5° |
| C07 | C06 | H12 | 120.0° | 120.3° |
| C05 | C04 | C09 | 119.8° | 120.2° |
| C05 | C04 | C03 | 120.1° | 119.5° |
| C04 | C05 | H11 | 120.1° | 120.5° |
| O08 | C07 | N02 | 119.9° | 119.8° |
| C07 | N02 | C03 | 120.0° | 121.0° |
| C07 | N02 | C01 | 119.8° | 119.4° |
| O10 | C09 | C04 | 120.0° | 120.0° |
| O10 | C09 | N11 | 120.1° | 120.0° |
| C09 | C04 | C03 | 120.2° | 120.2° |
| C04 | C09 | N11 | 119.9° | 120.0° |
| C04 | C03 | N02 | 120.0° | 120.4° |
| C04 | C03 | H10 | 120.0° | 119.8° |
| C09 | N11 | C12 | 120.0° | 120.0° |
| C09 | N11 | H19 | 120.0° | 119.9° |
| C03 | N02 | C01 | 120.2° | 119.5° |
| N02 | C03 | H10 | 120.0° | 119.8° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.4° | 109.4° |
| N02 | C01 | H9 | 109.5° | 109.4° |
| N11 | C12 | C13 | 109.4° | 109.5° |
| N11 | C12 | H13 | 109.5° | 109.5° |
| N11 | C12 | H14 | 109.5° | 109.4° |
| C12 | N11 | H19 | 120.0° | 120.0° |
| C12 | C13 | N14 | 111.8° | 109.4° |
| C12 | C13 | H1 | 108.9° | 109.5° |
| C12 | C13 | H2 | 108.9° | 109.5° |
| C13 | C12 | H13 | 109.5° | 109.5° |
| C13 | C12 | H14 | 109.5° | 109.5° |
| C13 | N14 | C18 | 109.3° | 111.0° |
| C13 | N14 | C15 | 111.1° | 111.0° |
| N14 | C13 | H1 | 108.9° | 109.5° |
| N14 | C13 | H2 | 108.9° | 109.4° |
| C18 | N14 | C15 | 105.5° | 105.8° |
| N14 | C18 | C17 | 106.1° | 103.2° |
| N14 | C18 | H17 | 110.3° | 110.6° |
| N14 | C18 | H18 | 110.3° | 110.8° |
| N14 | C15 | C16 | 105.7° | 107.0° |
| N14 | C15 | H3 | 110.4° | 109.9° |
| N14 | C15 | H4 | 110.4° | 110.1° |
| C18 | C17 | C16 | 106.2° | 103.0° |
| C18 | C17 | H5 | 110.3° | 110.8° |
| C18 | C17 | H6 | 110.3° | 110.9° |
| C17 | C18 | H17 | 110.3° | 110.6° |
| C17 | C18 | H18 | 110.3° | 110.7° |
| C15 | C16 | C17 | 105.9° | 105.2° |
| C16 | C15 | H3 | 110.4° | 109.9° |
| C16 | C15 | H4 | 110.4° | 109.9° |
| C15 | C16 | H15 | 110.3° | 110.3° |
| C15 | C16 | H16 | 110.4° | 110.3° |
| C16 | C17 | H5 | 110.3° | 110.7° |
| C16 | C17 | H6 | 110.3° | 110.7° |
| C17 | C16 | H15 | 110.4° | 110.3° |
| C17 | C16 | H16 | 110.4° | 110.3° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.9° |
| H5 | C17 | H6 | 109.4° | 110.6° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 110.3° |
| H17 | C18 | H18 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H12 | 180.0° | 180.0° |
| C06 | C05 | C04 | H11 | 180.0° | 180.0° |
| C05 | C06 | C07 | O08 | 179.9° | 180.0° |
| C05 | C06 | C07 | N02 | 0.1° | 0.2° |
| C06 | C05 | C04 | C09 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C07 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C07 | O08 | N02 | 180.0° | 179.8° |
| C06 | C07 | N02 | C03 | 0.1° | 0.5° |
| C06 | C07 | N02 | C01 | 180.0° | 180.0° |
| C07 | C06 | C05 | H11 | 180.0° | 180.0° |
| C05 | C04 | C09 | O10 | 6.5° | 180.0° |
| C05 | C04 | C09 | C03 | 179.8° | 180.0° |
| C05 | C04 | C09 | N11 | 173.6° | 0.0° |
| C05 | C04 | C03 | N02 | 0.1° | 0.2° |
| C05 | C04 | C03 | H10 | 179.9° | 180.0° |
| C04 | C05 | C06 | H12 | 179.9° | 180.0° |
| O08 | C07 | N02 | C03 | 179.9° | 179.7° |
| O08 | C07 | N02 | C01 | 0.0° | 0.2° |
| O08 | C07 | C06 | H12 | 0.1° | 0.1° |
| C07 | N02 | C03 | C04 | 0.1° | 0.5° |
| C07 | N02 | C03 | C01 | 179.9° | 179.5° |
| C07 | N02 | C01 | H7 | 180.0° | 0.0° |
| C07 | N02 | C01 | H8 | 60.0° | 120.0° |
| C07 | N02 | C01 | H9 | 60.0° | 120.1° |
| C07 | N02 | C03 | H10 | 179.9° | 179.7° |
| N02 | C07 | C06 | H12 | 179.9° | 179.8° |
| O10 | C09 | C04 | N11 | 179.9° | 180.0° |
| O10 | C09 | C04 | C03 | 173.7° | 0.0° |
| O10 | C09 | N11 | C12 | 0.4° | 0.0° |
| O10 | C09 | N11 | H19 | 179.6° | 180.0° |
| C09 | C04 | C03 | N02 | 179.9° | 179.7° |
| C04 | C09 | N11 | C12 | 179.7° | 180.0° |
| C09 | C04 | C03 | H10 | 0.0° | 0.0° |
| C09 | C04 | C05 | H11 | 0.1° | 0.0° |
| C04 | C09 | N11 | H19 | 0.3° | 0.0° |
| C03 | C04 | C09 | N11 | 6.2° | 180.0° |
| C04 | C03 | N02 | H10 | 180.0° | 179.8° |
| C04 | C03 | N02 | C01 | 180.0° | 180.0° |
| C03 | C04 | C05 | H11 | 179.9° | 180.0° |
| C09 | N11 | C12 | H19 | 180.0° | 180.0° |
| C09 | N11 | C12 | C13 | 170.1° | 180.0° |
| C09 | N11 | C12 | H13 | 70.0° | 60.0° |
| C09 | N11 | C12 | H14 | 50.1° | 60.0° |
| C03 | N02 | C01 | H7 | 0.1° | 179.5° |
| C03 | N02 | C01 | H8 | 119.9° | 60.5° |
| C03 | N02 | C01 | H9 | 120.1° | 59.4° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 119.9° |
| C01 | N02 | C03 | H10 | 0.0° | 0.2° |
| N11 | C12 | C13 | H13 | 120.0° | 120.0° |
| N11 | C12 | C13 | H14 | 120.0° | 120.0° |
| N11 | C12 | C13 | N14 | 170.3° | 180.0° |
| N11 | C12 | C13 | H1 | 49.9° | 60.0° |
| N11 | C12 | C13 | H2 | 69.4° | 60.0° |
| N11 | C12 | H13 | H14 | 120.1° | 120.0° |
| C12 | C13 | N14 | H1 | 120.4° | 120.0° |
| C12 | C13 | N14 | H2 | 120.4° | 119.9° |
| C12 | C13 | N14 | C18 | 178.5° | 170.0° |
| C12 | C13 | N14 | C15 | 65.5° | 72.6° |
| C12 | C13 | H1 | H2 | 118.9° | 120.0° |
| C13 | C12 | H13 | H14 | 120.0° | 120.1° |
| C13 | C12 | N11 | H19 | 9.9° | 0.0° |
| C13 | N14 | C18 | C15 | 119.6° | 120.5° |
| C13 | N14 | C18 | C17 | 146.6° | 159.7° |
| C13 | N14 | C15 | C16 | 132.5° | 145.8° |
| N14 | C13 | H1 | H2 | 118.9° | 120.0° |
| C13 | N14 | C15 | H3 | 13.1° | 94.8° |
| C13 | N14 | C15 | H4 | 108.1° | 26.4° |
| N14 | C13 | C12 | H13 | 69.7° | 60.0° |
| N14 | C13 | C12 | H14 | 50.3° | 60.0° |
| C13 | N14 | C18 | H17 | 93.9° | 41.3° |
| C13 | N14 | C18 | H18 | 27.2° | 81.8° |
| N14 | C18 | C17 | H17 | 119.4° | 118.4° |
| N14 | C18 | C17 | H18 | 119.5° | 118.6° |
| C18 | N14 | C15 | C16 | 14.2° | 25.3° |
| N14 | C18 | C17 | C16 | 35.3° | 37.4° |
| C18 | N14 | C13 | H1 | 58.1° | 50.0° |
| C18 | N14 | C13 | H2 | 61.1° | 70.0° |
| C18 | N14 | C15 | H3 | 105.3° | 144.7° |
| C18 | N14 | C15 | H4 | 133.6° | 94.1° |
| N14 | C18 | C17 | H5 | 84.2° | 155.8° |
| N14 | C18 | C17 | H6 | 154.8° | 81.0° |
| N14 | C18 | H17 | H18 | 121.5° | 123.2° |
| C15 | N14 | C18 | C17 | 27.0° | 39.2° |
| N14 | C15 | C16 | H3 | 119.4° | 119.3° |
| N14 | C15 | C16 | H4 | 119.4° | 119.6° |
| N14 | C15 | C16 | C17 | 9.0° | 1.2° |
| C15 | N14 | C13 | H1 | 174.1° | 167.4° |
| C15 | N14 | C13 | H2 | 54.9° | 47.4° |
| N14 | C15 | H3 | H4 | 121.7° | 121.4° |
| N14 | C15 | C16 | H15 | 110.4° | 120.2° |
| N14 | C15 | C16 | H16 | 128.5° | 117.7° |
| C15 | N14 | C18 | H17 | 146.5° | 79.2° |
| C15 | N14 | C18 | H18 | 92.4° | 157.7° |
| C18 | C17 | C16 | C15 | 23.8° | 22.0° |
| C18 | C17 | C16 | H5 | 119.5° | 118.4° |
| C18 | C17 | C16 | H6 | 119.5° | 118.6° |
| C18 | C17 | H5 | H6 | 121.5° | 123.4° |
| C18 | C17 | C16 | H15 | 95.7° | 97.0° |
| C18 | C17 | C16 | H16 | 143.3° | 140.8° |
| C17 | C18 | H17 | H18 | 121.6° | 123.1° |
| C15 | C16 | C17 | H15 | 119.4° | 119.0° |
| C15 | C16 | C17 | H16 | 119.5° | 118.9° |
| C16 | C15 | H3 | H4 | 121.8° | 121.1° |
| C15 | C16 | C17 | H5 | 95.7° | 140.4° |
| C15 | C16 | C17 | H6 | 143.3° | 96.6° |
| C15 | C16 | H15 | H16 | 121.6° | 122.1° |
| C17 | C16 | C15 | H3 | 128.4° | 120.5° |
| C17 | C16 | C15 | H4 | 110.4° | 118.3° |
| C16 | C17 | H5 | H6 | 121.5° | 123.1° |
| C17 | C16 | H15 | H16 | 121.6° | 122.1° |
| C16 | C17 | C18 | H17 | 154.8° | 81.0° |
| C16 | C17 | C18 | H18 | 84.1° | 156.0° |
| H1 | C13 | C12 | H13 | 169.9° | 60.0° |
| H1 | C13 | C12 | H14 | 70.1° | 180.0° |
| H2 | C13 | C12 | H13 | 50.6° | 180.0° |
| H2 | C13 | C12 | H14 | 170.7° | 59.9° |
| H3 | C15 | C16 | H15 | 9.0° | 120.5° |
| H3 | C15 | C16 | H16 | 112.1° | 1.7° |
| H4 | C15 | C16 | H15 | 130.2° | 0.6° |
| H4 | C15 | C16 | H16 | 9.1° | 122.8° |
| H5 | C17 | C16 | H15 | 144.8° | 21.4° |
| H5 | C17 | C16 | H16 | 23.8° | 100.7° |
| H5 | C17 | C18 | H17 | 35.3° | 37.4° |
| H5 | C17 | C18 | H18 | 156.4° | 85.6° |
| H6 | C17 | C16 | H15 | 23.9° | 144.4° |
| H6 | C17 | C16 | H16 | 97.2° | 22.3° |
| H6 | C17 | C18 | H17 | 85.7° | 160.6° |
| H6 | C17 | C18 | H18 | 35.4° | 37.6° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H11 | C05 | C06 | H12 | 0.1° | 0.0° |
| H13 | C12 | N11 | H19 | 110.0° | 120.0° |
| H14 | C12 | N11 | H19 | 129.9° | 120.0° |
