CQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C16 | doub | 1.22Å | 1.40Å | |
| O12 | C10 | sing | 1.35Å | 1.19Å | |
| C27 | C26 | doub | 1.38Å | 1.53Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.53Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.32Å | |
| C16 | C11 | sing | 1.47Å | 1.37Å | |
| C21 | N17 | sing | 1.47Å | 1.44Å | |
| C26 | C25 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.53Å | |
| C10 | C01 | sing | 1.47Å | 1.52Å | |
| N17 | N18 | sing | 1.39Å | 1.38Å | |
| C11 | C19 | sing | 1.47Å | 1.38Å | |
| C28 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
| C06 | C01 | doub | 1.40Å | 1.52Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.54Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.53Å | Aromatic |
| O13 | C09 | doub | 1.21Å | 1.19Å | |
| C25 | C24 | doub | 1.38Å | 1.53Å | Aromatic |
| C05 | C09 | sing | 1.48Å | 1.52Å | |
| C05 | C04 | doub | 1.41Å | 1.46Å | Aromatic |
| C09 | N08 | sing | 1.35Å | 1.50Å | |
| N18 | C19 | doub | 1.30Å | 1.33Å | |
| C19 | C22 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.38Å | 1.53Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.53Å | Aromatic |
| C23 | C15 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | sing | 1.39Å | 1.55Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.52Å | |
| N08 | C15 | sing | 1.47Å | 1.46Å | |
| N08 | C07 | sing | 1.34Å | 1.50Å | |
| C07 | O14 | doub | 1.21Å | 1.19Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C02 | H12 | sing | 1.08Å | 1.08Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| O12 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C16 | N17 | 124.7° | 127.0° |
| O20 | C16 | C11 | 127.2° | 127.0° |
| O12 | C10 | C11 | 119.3° | 120.0° |
| O12 | C10 | C01 | 116.9° | 120.0° |
| C10 | O12 | H15 | 109.5° | 117.0° |
| C26 | C27 | C28 | 120.7° | 119.9° |
| C27 | C26 | C25 | 119.5° | 120.0° |
| C27 | C26 | H10 | 120.2° | 119.9° |
| C26 | C27 | H17 | 119.6° | 120.0° |
| C27 | C28 | C23 | 119.8° | 120.0° |
| C27 | C28 | H11 | 120.1° | 120.0° |
| C28 | C27 | H17 | 119.6° | 120.0° |
| N17 | C16 | C11 | 108.1° | 106.0° |
| C16 | N17 | C21 | 125.0° | 124.9° |
| C16 | N17 | N18 | 108.6° | 110.1° |
| C16 | C11 | C10 | 123.0° | 127.5° |
| C16 | C11 | C19 | 107.4° | 105.0° |
| C21 | N17 | N18 | 126.4° | 125.0° |
| N17 | C21 | H3 | 109.5° | 109.5° |
| N17 | C21 | H4 | 109.5° | 109.4° |
| N17 | C21 | H5 | 109.5° | 109.5° |
| C26 | C25 | C24 | 120.0° | 120.0° |
| C25 | C26 | H10 | 120.3° | 120.0° |
| C26 | C25 | H16 | 120.0° | 120.0° |
| C11 | C10 | C01 | 123.7° | 120.0° |
| C10 | C11 | C19 | 129.6° | 127.5° |
| C10 | C01 | C06 | 118.5° | 119.9° |
| C10 | C01 | C02 | 121.4° | 120.0° |
| N17 | N18 | C19 | 108.0° | 111.3° |
| C11 | C19 | N18 | 107.9° | 107.6° |
| C11 | C19 | C22 | 129.0° | 126.2° |
| C28 | C23 | C24 | 119.4° | 120.0° |
| C28 | C23 | C15 | 120.5° | 120.0° |
| C23 | C28 | H11 | 120.1° | 120.0° |
| C01 | C06 | C05 | 118.9° | 119.6° |
| C06 | C01 | C02 | 120.0° | 120.1° |
| C01 | C06 | H14 | 120.6° | 120.2° |
| C06 | C05 | C09 | 129.1° | 134.2° |
| C06 | C05 | C04 | 121.9° | 120.0° |
| C05 | C06 | H14 | 120.6° | 120.2° |
| C01 | C02 | C03 | 119.9° | 120.3° |
| C01 | C02 | H12 | 120.0° | 119.8° |
| O13 | C09 | C05 | 123.3° | 125.7° |
| O13 | C09 | N08 | 128.8° | 125.7° |
| C25 | C24 | C23 | 120.5° | 120.0° |
| C25 | C24 | H9 | 119.7° | 120.0° |
| C24 | C25 | H16 | 120.0° | 120.0° |
| C09 | C05 | C04 | 109.0° | 105.9° |
| C05 | C09 | N08 | 107.9° | 108.6° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C05 | C04 | C07 | 107.4° | 105.8° |
| C09 | N08 | C15 | 127.3° | 124.4° |
| C09 | N08 | C07 | 107.0° | 111.1° |
| N18 | C19 | C22 | 123.0° | 126.2° |
| C19 | C22 | H6 | 109.5° | 109.5° |
| C19 | C22 | H7 | 109.5° | 109.5° |
| C19 | C22 | H8 | 109.5° | 109.5° |
| C02 | C03 | C04 | 119.2° | 120.0° |
| C03 | C02 | H12 | 120.0° | 119.9° |
| C02 | C03 | H13 | 120.4° | 120.0° |
| C24 | C23 | C15 | 120.1° | 120.0° |
| C23 | C24 | H9 | 119.7° | 120.0° |
| C23 | C15 | N08 | 110.7° | 109.5° |
| C23 | C15 | H1 | 109.2° | 109.5° |
| C23 | C15 | H2 | 109.2° | 109.5° |
| C03 | C04 | C07 | 132.6° | 134.1° |
| C04 | C03 | H13 | 120.4° | 120.0° |
| C04 | C07 | N08 | 108.8° | 108.6° |
| C04 | C07 | O14 | 124.6° | 125.7° |
| C15 | N08 | C07 | 125.8° | 124.5° |
| N08 | C15 | H1 | 109.1° | 109.4° |
| N08 | C15 | H2 | 109.2° | 109.4° |
| N08 | C07 | O14 | 126.7° | 125.7° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C16 | N17 | C11 | 179.2° | 179.9° |
| O20 | C16 | N17 | C21 | 1.0° | 0.1° |
| O20 | C16 | C11 | C10 | 0.8° | 0.0° |
| O20 | C16 | N17 | N18 | 179.9° | 179.8° |
| O20 | C16 | C11 | C19 | 179.6° | 179.7° |
| O12 | C10 | C11 | C16 | 1.2° | 6.5° |
| O12 | C10 | C11 | C01 | 177.1° | 179.7° |
| O12 | C10 | C11 | C19 | 179.7° | 173.1° |
| O12 | C10 | C01 | C06 | 71.9° | 123.2° |
| O12 | C10 | C01 | C02 | 106.3° | 56.5° |
| C26 | C27 | C28 | H17 | 180.0° | 179.8° |
| C27 | C26 | C25 | H10 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 1.1° | 0.3° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C27 | C28 | H11 | 178.9° | 179.8° |
| C27 | C26 | C25 | H16 | 179.9° | 179.9° |
| C28 | C27 | C26 | C25 | 1.0° | 0.3° |
| C27 | C28 | C23 | H11 | 180.0° | 180.0° |
| C27 | C28 | C23 | C24 | 0.5° | 0.0° |
| C27 | C28 | C23 | C15 | 178.8° | 180.0° |
| C28 | C27 | C26 | H10 | 179.0° | 179.7° |
| C16 | N17 | C21 | N18 | 178.9° | 179.9° |
| N17 | C16 | C11 | C10 | 178.4° | 180.0° |
| N17 | C16 | C11 | C19 | 0.4° | 0.2° |
| C16 | N17 | N18 | C19 | 0.8° | 0.1° |
| C16 | N17 | C21 | H3 | 178.9° | 90.1° |
| C16 | N17 | C21 | H4 | 59.0° | 150.0° |
| C16 | N17 | C21 | H5 | 61.0° | 30.0° |
| C11 | C16 | N17 | C21 | 179.8° | 180.0° |
| C16 | C11 | C10 | C19 | 178.5° | 179.7° |
| C16 | C11 | C10 | C01 | 175.9° | 173.1° |
| C11 | C16 | N17 | N18 | 0.7° | 0.1° |
| C16 | C11 | C19 | N18 | 0.1° | 0.3° |
| C16 | C11 | C19 | C22 | 179.5° | 179.8° |
| C21 | N17 | N18 | C19 | 179.9° | 179.8° |
| N17 | C21 | H3 | H4 | 120.0° | 119.9° |
| N17 | C21 | H3 | H5 | 120.0° | 120.0° |
| N17 | C21 | H4 | H5 | 120.0° | 120.0° |
| C26 | C25 | C24 | H16 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.5° | 0.2° |
| C26 | C25 | C24 | H9 | 179.5° | 180.0° |
| C25 | C26 | C27 | H17 | 179.0° | 180.0° |
| C11 | C10 | C01 | C06 | 111.0° | 56.4° |
| C11 | C10 | C01 | C02 | 70.8° | 123.8° |
| C10 | C11 | C19 | N18 | 178.8° | 180.0° |
| C10 | C11 | C19 | C22 | 1.8° | 0.0° |
| C11 | C10 | O12 | H15 | 0.7° | 180.0° |
| C01 | C10 | C11 | C19 | 2.6° | 7.2° |
| C10 | C01 | C06 | C02 | 178.2° | 179.7° |
| C10 | C01 | C06 | C05 | 178.8° | 179.7° |
| C10 | C01 | C02 | C03 | 178.9° | 180.0° |
| C10 | C01 | C02 | H12 | 1.1° | 0.0° |
| C10 | C01 | C06 | H14 | 1.2° | 0.0° |
| C01 | C10 | O12 | H15 | 176.5° | 0.3° |
| N17 | N18 | C19 | C11 | 0.5° | 0.2° |
| N17 | N18 | C19 | C22 | 180.0° | 179.8° |
| N18 | N17 | C21 | H3 | 0.0° | 89.8° |
| N18 | N17 | C21 | H4 | 120.0° | 30.1° |
| N18 | N17 | C21 | H5 | 120.0° | 150.1° |
| C11 | C19 | N18 | C22 | 179.5° | 180.0° |
| C11 | C19 | C22 | H6 | 179.4° | 84.7° |
| C11 | C19 | C22 | H7 | 60.6° | 155.4° |
| C11 | C19 | C22 | H8 | 59.3° | 35.3° |
| C28 | C23 | C24 | C25 | 0.3° | 0.2° |
| C28 | C23 | C24 | C15 | 179.3° | 180.0° |
| C28 | C23 | C15 | N08 | 62.2° | 90.0° |
| C28 | C23 | C15 | H1 | 58.0° | 150.0° |
| C28 | C23 | C15 | H2 | 177.6° | 30.0° |
| C28 | C23 | C24 | H9 | 179.6° | 180.0° |
| C23 | C28 | C27 | H17 | 178.8° | 180.0° |
| C01 | C06 | C05 | H14 | 180.0° | 179.7° |
| C01 | C06 | C05 | C09 | 179.8° | 179.8° |
| C01 | C06 | C05 | C04 | 0.2° | 0.5° |
| C06 | C01 | C02 | C03 | 0.7° | 0.3° |
| C06 | C01 | C02 | H12 | 179.3° | 179.7° |
| C05 | C06 | C01 | C02 | 0.6° | 0.5° |
| C06 | C05 | C09 | O13 | 0.2° | 0.3° |
| C06 | C05 | C09 | C04 | 179.9° | 179.7° |
| C06 | C05 | C09 | N08 | 179.9° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C06 | C05 | C04 | C07 | 179.8° | 179.7° |
| C01 | C02 | C03 | H12 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C02 | C03 | H13 | 179.5° | 180.0° |
| C02 | C01 | C06 | H14 | 179.4° | 179.8° |
| O13 | C09 | C05 | N08 | 179.8° | 179.9° |
| O13 | C09 | C05 | C04 | 179.8° | 179.9° |
| O13 | C09 | N08 | C15 | 0.4° | 0.1° |
| O13 | C09 | N08 | C07 | 179.6° | 179.9° |
| C25 | C24 | C23 | H9 | 180.0° | 179.8° |
| C25 | C24 | C23 | C15 | 179.6° | 179.8° |
| C24 | C25 | C26 | H10 | 179.8° | 180.0° |
| C09 | C05 | C04 | C03 | 180.0° | 180.0° |
| C09 | C05 | C04 | C07 | 0.2° | 0.0° |
| C05 | C09 | N08 | C15 | 179.9° | 180.0° |
| C05 | C09 | N08 | C07 | 0.2° | 0.0° |
| C09 | C05 | C06 | H14 | 0.2° | 0.1° |
| C04 | C05 | C09 | N08 | 0.0° | 0.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | C07 | 179.8° | 180.0° |
| C05 | C04 | C07 | N08 | 0.3° | 0.0° |
| C05 | C04 | C07 | O14 | 179.8° | 180.0° |
| C05 | C04 | C03 | H13 | 179.9° | 180.0° |
| C04 | C05 | C06 | H14 | 179.8° | 179.8° |
| C09 | N08 | C15 | C23 | 14.5° | 89.9° |
| C09 | N08 | C07 | C04 | 0.3° | 0.0° |
| C09 | N08 | C15 | C07 | 180.0° | 179.9° |
| C09 | N08 | C07 | O14 | 179.8° | 180.0° |
| C09 | N08 | C15 | H1 | 134.6° | 30.1° |
| C09 | N08 | C15 | H2 | 105.7° | 150.0° |
| N18 | C19 | C22 | H6 | 0.0° | 95.3° |
| N18 | C19 | C22 | H7 | 120.0° | 24.7° |
| N18 | C19 | C22 | H8 | 120.0° | 144.7° |
| C19 | C22 | H6 | H7 | 120.0° | 120.0° |
| C19 | C22 | H6 | H8 | 120.0° | 120.0° |
| C19 | C22 | H7 | H8 | 120.0° | 120.0° |
| C02 | C03 | C04 | H13 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C24 | C23 | C15 | N08 | 117.1° | 90.0° |
| C24 | C23 | C15 | H1 | 122.8° | 30.0° |
| C24 | C23 | C15 | H2 | 3.1° | 150.0° |
| C24 | C23 | C28 | H11 | 179.5° | 180.0° |
| C23 | C24 | C25 | H16 | 179.5° | 179.7° |
| C23 | C15 | N08 | H1 | 120.2° | 120.0° |
| C23 | C15 | N08 | H2 | 120.2° | 120.1° |
| C23 | C15 | N08 | C07 | 165.6° | 90.0° |
| C23 | C15 | H1 | H2 | 119.5° | 120.1° |
| C15 | C23 | C24 | H9 | 0.4° | 0.0° |
| C15 | C23 | C28 | H11 | 1.2° | 0.1° |
| C03 | C04 | C07 | N08 | 179.9° | 180.0° |
| C03 | C04 | C07 | O14 | 0.3° | 0.0° |
| C04 | C03 | C02 | H12 | 179.5° | 180.0° |
| C04 | C07 | N08 | C15 | 179.8° | 180.0° |
| C04 | C07 | N08 | O14 | 179.6° | 180.0° |
| C07 | C04 | C03 | H13 | 0.1° | 0.0° |
| C15 | N08 | C07 | O14 | 0.2° | 0.0° |
| N08 | C15 | H1 | H2 | 119.4° | 119.9° |
| C07 | N08 | C15 | H1 | 45.4° | 150.0° |
| C07 | N08 | C15 | H2 | 74.2° | 30.1° |
| H3 | C21 | H4 | H5 | 120.0° | 120.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C24 | C25 | H16 | 0.6° | 0.1° |
| H10 | C26 | C25 | H16 | 0.1° | 0.1° |
| H10 | C26 | C27 | H17 | 1.0° | 0.0° |
| H11 | C28 | C27 | H17 | 1.2° | 0.0° |
| H12 | C02 | C03 | H13 | 0.5° | 0.0° |
