CQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.43Å | 1.40Å | |
| O21 | C12 | sing | 1.36Å | 1.41Å | |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | C03 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C11 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.42Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.33Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.41Å | 1.36Å | Aromatic |
| N04 | C05 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C01 | C06 | doub | 1.41Å | 1.36Å | Aromatic |
| C01 | S15 | sing | 1.76Å | 1.82Å | |
| C05 | C06 | sing | 1.42Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | S15 | sing | 1.81Å | 1.83Å | |
| C06 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.37Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | O20 | sing | 1.36Å | 1.40Å | |
| O20 | C23 | sing | 1.43Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| N19 | H19 | sing | 1.01Å | 1.00Å | |
| N19 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C12 | 112.2° | 117.0° |
| O21 | C22 | H5 | 109.5° | 109.5° |
| O21 | C22 | H6 | 109.4° | 109.5° |
| O21 | C22 | H7 | 109.5° | 109.5° |
| O21 | C12 | C13 | 120.1° | 119.7° |
| O21 | C12 | C11 | 119.9° | 119.6° |
| C12 | C13 | C14 | 120.0° | 121.0° |
| C13 | C12 | C11 | 120.0° | 120.7° |
| C12 | C13 | H2 | 120.0° | 119.4° |
| C13 | C14 | C03 | 119.7° | 120.0° |
| C14 | C13 | H2 | 120.0° | 119.5° |
| C13 | C14 | H11 | 120.1° | 120.0° |
| N19 | C18 | C17 | 109.9° | 109.4° |
| N19 | C18 | H14 | 109.4° | 109.5° |
| N19 | C18 | H15 | 109.4° | 109.5° |
| C18 | N19 | H19 | 109.5° | 111.0° |
| C18 | N19 | H20 | 109.5° | 111.0° |
| C12 | C11 | C02 | 119.9° | 119.6° |
| C12 | C11 | H10 | 120.0° | 120.1° |
| C14 | C03 | C02 | 120.3° | 118.9° |
| C14 | C03 | N04 | 119.8° | 120.4° |
| C03 | C14 | H11 | 120.2° | 120.0° |
| C18 | C17 | C16 | 110.4° | 109.5° |
| C18 | C17 | H3 | 109.3° | 109.5° |
| C18 | C17 | H4 | 109.3° | 109.5° |
| C17 | C18 | H14 | 109.4° | 109.4° |
| C17 | C18 | H15 | 109.4° | 109.5° |
| C11 | C02 | C03 | 120.0° | 119.8° |
| C11 | C02 | C01 | 119.5° | 120.9° |
| C02 | C11 | H10 | 120.0° | 120.2° |
| C02 | C03 | N04 | 119.9° | 120.7° |
| C03 | C02 | C01 | 120.5° | 119.4° |
| C03 | N04 | C05 | 119.9° | 121.9° |
| C02 | C01 | C06 | 119.4° | 117.8° |
| C02 | C01 | S15 | 118.6° | 121.1° |
| N04 | C05 | C06 | 120.6° | 120.7° |
| N04 | C05 | C07 | 118.8° | 120.3° |
| C17 | C16 | S15 | 110.1° | 109.5° |
| C16 | C17 | H3 | 109.2° | 109.4° |
| C16 | C17 | H4 | 109.3° | 109.5° |
| C17 | C16 | H12 | 109.3° | 109.5° |
| C17 | C16 | H13 | 109.3° | 109.4° |
| C06 | C01 | S15 | 121.9° | 121.1° |
| C01 | C06 | C05 | 119.7° | 119.4° |
| C01 | C06 | C10 | 120.0° | 120.9° |
| C01 | S15 | C16 | 112.0° | 100.0° |
| C06 | C05 | C07 | 120.6° | 118.9° |
| C05 | C06 | C10 | 120.3° | 119.7° |
| C05 | C07 | C08 | 119.0° | 119.9° |
| C05 | C07 | H8 | 120.5° | 120.0° |
| S15 | C16 | H12 | 109.3° | 109.5° |
| S15 | C16 | H13 | 109.3° | 109.5° |
| C06 | C10 | C09 | 119.2° | 119.6° |
| C06 | C10 | H1 | 120.4° | 120.2° |
| C07 | C08 | C09 | 120.7° | 121.1° |
| C08 | C07 | H8 | 120.5° | 120.0° |
| C07 | C08 | H9 | 119.6° | 119.5° |
| C10 | C09 | C08 | 120.2° | 120.7° |
| C10 | C09 | O20 | 121.5° | 119.6° |
| C09 | C10 | H1 | 120.4° | 120.2° |
| C08 | C09 | O20 | 118.3° | 119.6° |
| C09 | C08 | H9 | 119.7° | 119.4° |
| C09 | O20 | C23 | 116.1° | 117.0° |
| O20 | C23 | H16 | 109.5° | 109.5° |
| O20 | C23 | H17 | 109.5° | 109.5° |
| O20 | C23 | H18 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.4° | 109.4° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H18 | 109.5° | 109.4° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | N19 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C12 | C13 | 21.8° | 0.0° |
| C22 | O21 | C12 | C11 | 158.7° | 180.0° |
| O21 | C22 | H5 | H6 | 120.0° | 120.0° |
| O21 | C22 | H5 | H7 | 120.0° | 120.0° |
| O21 | C22 | H6 | H7 | 120.0° | 120.0° |
| O21 | C12 | C13 | C11 | 179.5° | 179.9° |
| O21 | C12 | C13 | C14 | 179.9° | 180.0° |
| O21 | C12 | C11 | C02 | 179.4° | 179.9° |
| O21 | C12 | C13 | H2 | 0.1° | 0.1° |
| C12 | O21 | C22 | H5 | 180.0° | 180.0° |
| C12 | O21 | C22 | H6 | 60.0° | 60.0° |
| C12 | O21 | C22 | H7 | 60.0° | 60.0° |
| O21 | C12 | C11 | H10 | 0.6° | 0.1° |
| C12 | C13 | C14 | H2 | 180.0° | 179.9° |
| C12 | C13 | C14 | C03 | 0.9° | 0.1° |
| C13 | C12 | C11 | C02 | 0.1° | 0.0° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H11 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C03 | H11 | 180.0° | 179.9° |
| C13 | C14 | C03 | C02 | 0.7° | 0.1° |
| C13 | C14 | C03 | N04 | 179.6° | 179.9° |
| N19 | C18 | C17 | H14 | 120.1° | 119.9° |
| N19 | C18 | C17 | H15 | 120.1° | 120.0° |
| N19 | C18 | C17 | C16 | 125.1° | 180.0° |
| N19 | C18 | C17 | H3 | 114.8° | 60.0° |
| N19 | C18 | C17 | H4 | 4.9° | 60.0° |
| N19 | C18 | H14 | H15 | 119.8° | 120.0° |
| C18 | N19 | H19 | H20 | 120.0° | 124.0° |
| C12 | C11 | C02 | H10 | 180.0° | 180.0° |
| C12 | C11 | C02 | C03 | 0.4° | 0.0° |
| C12 | C11 | C02 | C01 | 180.0° | 180.0° |
| C11 | C12 | C13 | H2 | 179.5° | 180.0° |
| C14 | C03 | C02 | C11 | 0.0° | 0.0° |
| C14 | C03 | C02 | N04 | 179.8° | 180.0° |
| C14 | C03 | C02 | C01 | 179.6° | 180.0° |
| C14 | C03 | N04 | C05 | 179.6° | 180.0° |
| C03 | C14 | C13 | H2 | 179.1° | 180.0° |
| C18 | C17 | C16 | H3 | 120.2° | 120.0° |
| C18 | C17 | C16 | H4 | 120.2° | 120.1° |
| C18 | C17 | C16 | S15 | 123.3° | 180.0° |
| C18 | C17 | H3 | H4 | 119.6° | 120.1° |
| C18 | C17 | C16 | H12 | 3.2° | 59.9° |
| C18 | C17 | C16 | H13 | 116.6° | 60.0° |
| C17 | C18 | H14 | H15 | 119.8° | 120.0° |
| C17 | C18 | N19 | H19 | 180.0° | 56.0° |
| C17 | C18 | N19 | H20 | 60.0° | 180.0° |
| C11 | C02 | C03 | C01 | 179.7° | 180.0° |
| C11 | C02 | C03 | N04 | 179.8° | 180.0° |
| C11 | C02 | C01 | C06 | 179.8° | 180.0° |
| C11 | C02 | C01 | S15 | 0.8° | 0.0° |
| C02 | C03 | N04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C03 | C02 | C01 | S15 | 179.5° | 180.0° |
| C03 | C02 | C11 | H10 | 179.6° | 180.0° |
| C02 | C03 | C14 | H11 | 179.3° | 180.0° |
| N04 | C03 | C02 | C01 | 0.1° | 0.1° |
| C03 | N04 | C05 | C06 | 0.3° | 0.1° |
| C03 | N04 | C05 | C07 | 179.3° | 180.0° |
| N04 | C03 | C14 | H11 | 0.5° | 0.0° |
| C02 | C01 | C06 | S15 | 179.3° | 180.0° |
| C02 | C01 | C06 | C05 | 0.3° | 0.1° |
| C02 | C01 | S15 | C16 | 115.5° | 89.9° |
| C02 | C01 | C06 | C10 | 179.9° | 180.0° |
| C01 | C02 | C11 | H10 | 0.1° | 0.0° |
| N04 | C05 | C06 | C01 | 0.3° | 0.1° |
| N04 | C05 | C06 | C07 | 179.6° | 179.9° |
| N04 | C05 | C06 | C10 | 179.8° | 179.9° |
| N04 | C05 | C07 | C08 | 179.7° | 179.8° |
| N04 | C05 | C07 | H8 | 0.3° | 0.1° |
| C17 | C16 | S15 | C01 | 110.3° | 180.0° |
| C17 | C16 | S15 | H12 | 120.1° | 120.0° |
| C17 | C16 | S15 | H13 | 120.1° | 120.0° |
| C16 | C17 | H3 | H4 | 119.6° | 120.0° |
| C17 | C16 | H12 | H13 | 119.7° | 119.9° |
| C16 | C17 | C18 | H14 | 5.0° | 60.1° |
| C16 | C17 | C18 | H15 | 114.9° | 60.0° |
| C01 | C06 | C05 | C10 | 179.9° | 180.0° |
| C01 | C06 | C05 | C07 | 179.2° | 180.0° |
| C06 | C01 | S15 | C16 | 65.2° | 90.0° |
| C01 | C06 | C10 | C09 | 179.5° | 180.0° |
| C01 | C06 | C10 | H1 | 0.5° | 0.3° |
| S15 | C01 | C06 | C05 | 179.6° | 180.0° |
| S15 | C01 | C06 | C10 | 0.6° | 0.0° |
| C01 | S15 | C16 | H12 | 9.8° | 60.0° |
| C01 | S15 | C16 | H13 | 129.6° | 60.0° |
| C06 | C05 | C07 | C08 | 0.7° | 0.2° |
| C05 | C06 | C10 | C09 | 0.3° | 0.0° |
| C05 | C06 | C10 | H1 | 179.7° | 179.7° |
| C06 | C05 | C07 | H8 | 179.3° | 180.0° |
| C07 | C05 | C06 | C10 | 0.6° | 0.0° |
| C05 | C07 | C08 | H8 | 180.0° | 179.8° |
| C05 | C07 | C08 | C09 | 0.6° | 0.5° |
| C05 | C07 | C08 | H9 | 179.4° | 179.9° |
| S15 | C16 | C17 | H3 | 116.5° | 60.0° |
| S15 | C16 | C17 | H4 | 3.1° | 59.9° |
| S15 | C16 | H12 | H13 | 119.7° | 120.0° |
| C06 | C10 | C09 | H1 | 180.0° | 179.7° |
| C06 | C10 | C09 | C08 | 0.1° | 0.2° |
| C06 | C10 | C09 | O20 | 179.6° | 179.7° |
| C07 | C08 | C09 | C10 | 0.3° | 0.5° |
| C07 | C08 | C09 | H9 | 180.0° | 179.6° |
| C07 | C08 | C09 | O20 | 179.5° | 179.4° |
| C10 | C09 | C08 | O20 | 179.7° | 179.9° |
| C10 | C09 | O20 | C23 | 8.3° | 180.0° |
| C10 | C09 | C08 | H9 | 179.7° | 179.9° |
| C08 | C09 | O20 | C23 | 171.4° | 0.1° |
| C08 | C09 | C10 | H1 | 179.8° | 180.0° |
| C09 | C08 | C07 | H8 | 179.4° | 179.7° |
| O20 | C09 | C10 | H1 | 0.4° | 0.1° |
| O20 | C09 | C08 | H9 | 0.6° | 0.2° |
| C09 | O20 | C23 | H16 | 180.0° | 60.0° |
| C09 | O20 | C23 | H17 | 60.0° | 60.0° |
| C09 | O20 | C23 | H18 | 60.0° | 179.9° |
| O20 | C23 | H16 | H17 | 120.0° | 120.0° |
| O20 | C23 | H16 | H18 | 120.0° | 120.0° |
| O20 | C23 | H17 | H18 | 120.0° | 120.0° |
| H2 | C13 | C14 | H11 | 0.9° | 0.1° |
| H3 | C17 | C16 | H12 | 123.4° | 60.1° |
| H3 | C17 | C16 | H13 | 3.5° | 180.0° |
| H3 | C17 | C18 | H14 | 125.1° | 180.0° |
| H3 | C17 | C18 | H15 | 5.3° | 60.0° |
| H4 | C17 | C16 | H12 | 117.0° | 180.0° |
| H4 | C17 | C16 | H13 | 123.2° | 60.1° |
| H4 | C17 | C18 | H14 | 115.2° | 60.0° |
| H4 | C17 | C18 | H15 | 125.0° | 180.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H8 | C07 | C08 | H9 | 0.6° | 0.2° |
| H14 | C18 | N19 | H19 | 60.0° | 63.9° |
| H14 | C18 | N19 | H20 | 60.1° | 60.1° |
| H15 | C18 | N19 | H19 | 59.9° | 176.0° |
| H15 | C18 | N19 | H20 | 180.0° | 60.0° |
| H16 | C23 | H17 | H18 | 120.0° | 119.9° |
