OCK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | N | sing | 1.33Å | 1.36Å | |
| C7 | C8 | sing | 1.50Å | 1.54Å | |
| N | C6 | sing | 1.38Å | 1.42Å | |
| C8 | N1 | sing | 1.46Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C | sing | 1.33Å | 1.36Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.49Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N | 122.2° | 119.1° |
| O1 | C7 | C8 | 118.3° | 119.0° |
| C9 | C8 | C7 | 104.5° | 109.5° |
| C9 | C8 | N1 | 118.0° | 109.6° |
| C9 | C8 | C10 | 105.3° | 109.7° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| N | C7 | C8 | 119.5° | 121.9° |
| C7 | N | C6 | 130.5° | 125.6° |
| C7 | N | H20 | 114.8° | 117.2° |
| C7 | C8 | N1 | 101.2° | 108.9° |
| C7 | C8 | C10 | 107.3° | 109.6° |
| N | C6 | C5 | 117.1° | 117.2° |
| N | C6 | C1 | 123.5° | 123.4° |
| C6 | N | H20 | 114.8° | 117.2° |
| N1 | C8 | C10 | 119.1° | 109.6° |
| C8 | N1 | C13 | 116.5° | 119.3° |
| C8 | N1 | C | 124.2° | 121.5° |
| C8 | C10 | C11 | 116.6° | 109.5° |
| C8 | C10 | H10 | 107.6° | 109.5° |
| C8 | C10 | H11 | 107.7° | 109.4° |
| C14 | C13 | N1 | 113.3° | 109.5° |
| C14 | C13 | H15 | 108.5° | 109.5° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C13 | N1 | C | 118.1° | 119.2° |
| N1 | C13 | H15 | 108.5° | 109.5° |
| N1 | C13 | H16 | 108.5° | 109.4° |
| N1 | C | C1 | 119.2° | 124.5° |
| N1 | C | O | 122.0° | 117.7° |
| C10 | C11 | C12 | 110.0° | 109.5° |
| C10 | C11 | H5 | 109.3° | 109.5° |
| C10 | C11 | H6 | 109.3° | 109.5° |
| C11 | C10 | H10 | 107.7° | 109.5° |
| C11 | C10 | H11 | 107.6° | 109.5° |
| C5 | C6 | C1 | 119.2° | 119.3° |
| C6 | C5 | C4 | 120.2° | 120.6° |
| C6 | C5 | H4 | 119.9° | 119.7° |
| C6 | C1 | C | 125.0° | 123.1° |
| C6 | C1 | C2 | 119.5° | 119.3° |
| C5 | C4 | C3 | 120.5° | 120.2° |
| C5 | C4 | H3 | 119.7° | 119.9° |
| C4 | C5 | H4 | 119.9° | 119.7° |
| C1 | C | O | 118.7° | 117.8° |
| C | C1 | C2 | 115.5° | 117.6° |
| C12 | C11 | H5 | 109.3° | 109.5° |
| C12 | C11 | H6 | 109.4° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C1 | C2 | C3 | 120.2° | 120.5° |
| C1 | C2 | H1 | 119.9° | 119.7° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C3 | C4 | H3 | 119.7° | 119.9° |
| C3 | C2 | H1 | 119.9° | 119.7° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H17 | C14 | H19 | 109.4° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C8 | C9 | 7.3° | 3.5° |
| O1 | C7 | N | C8 | 178.4° | 179.9° |
| O1 | C7 | N | C6 | 178.6° | 177.6° |
| O1 | C7 | C8 | N1 | 115.7° | 116.3° |
| O1 | C7 | C8 | C10 | 118.8° | 123.9° |
| O1 | C7 | N | H20 | 1.4° | 2.5° |
| C9 | C8 | C7 | N | 174.2° | 176.4° |
| C9 | C8 | C7 | N1 | 123.0° | 119.8° |
| C9 | C8 | C7 | C10 | 111.5° | 120.4° |
| C9 | C8 | N1 | C10 | 129.6° | 120.4° |
| C9 | C8 | N1 | C13 | 2.0° | 2.7° |
| C9 | C8 | N1 | C | 164.7° | 177.3° |
| C9 | C8 | C10 | C11 | 89.4° | 60.3° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H9 | 120.0° | 120.1° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 31.7° | 59.7° |
| C9 | C8 | C10 | H11 | 149.6° | 179.7° |
| C7 | N | C6 | H20 | 180.0° | 179.9° |
| N | C7 | C8 | N1 | 62.8° | 63.8° |
| N | C7 | C8 | C10 | 62.7° | 56.1° |
| C7 | N | C6 | C5 | 143.2° | 139.3° |
| C7 | N | C6 | C1 | 32.1° | 40.9° |
| C8 | C7 | N | C6 | 0.2° | 2.3° |
| C7 | C8 | N1 | C10 | 117.2° | 119.9° |
| C7 | C8 | N1 | C13 | 111.2° | 117.1° |
| C7 | C8 | N1 | C | 82.1° | 62.9° |
| C7 | C8 | C10 | C11 | 159.7° | 60.0° |
| C7 | C8 | C9 | H7 | 180.0° | 60.0° |
| C7 | C8 | C9 | H8 | 60.0° | 179.9° |
| C7 | C8 | C9 | H9 | 60.0° | 60.0° |
| C7 | C8 | C10 | H10 | 79.2° | 180.0° |
| C7 | C8 | C10 | H11 | 38.7° | 60.0° |
| C8 | C7 | N | H20 | 179.8° | 177.6° |
| N | C6 | C5 | C1 | 175.5° | 179.8° |
| N | C6 | C5 | C4 | 174.4° | 179.6° |
| N | C6 | C1 | C | 10.0° | 0.7° |
| N | C6 | C1 | C2 | 172.1° | 179.5° |
| N | C6 | C5 | H4 | 5.6° | 0.3° |
| C8 | N1 | C13 | C14 | 73.6° | 90.0° |
| C8 | N1 | C13 | C | 167.5° | 180.0° |
| N1 | C8 | C10 | C11 | 45.8° | 179.4° |
| C8 | N1 | C | C1 | 24.7° | 0.8° |
| C8 | N1 | C | O | 153.1° | 179.3° |
| N1 | C8 | C9 | H7 | 68.6° | 179.4° |
| N1 | C8 | C9 | H8 | 51.4° | 60.6° |
| N1 | C8 | C9 | H9 | 171.4° | 59.3° |
| N1 | C8 | C10 | H10 | 166.8° | 60.6° |
| N1 | C8 | C10 | H11 | 75.2° | 59.4° |
| C8 | N1 | C13 | H15 | 46.9° | 150.0° |
| C8 | N1 | C13 | H16 | 165.8° | 30.0° |
| C10 | C8 | N1 | C13 | 131.6° | 123.0° |
| C10 | C8 | N1 | C | 35.1° | 56.9° |
| C8 | C10 | C11 | H10 | 121.0° | 120.0° |
| C8 | C10 | C11 | H11 | 121.0° | 120.0° |
| C8 | C10 | C11 | C12 | 160.6° | 180.0° |
| C8 | C10 | C11 | H5 | 40.6° | 60.0° |
| C8 | C10 | C11 | H6 | 79.3° | 60.0° |
| C10 | C8 | C9 | H7 | 67.2° | 60.3° |
| C10 | C8 | C9 | H8 | 172.9° | 59.7° |
| C10 | C8 | C9 | H9 | 52.9° | 179.6° |
| C8 | C10 | H10 | H11 | 116.8° | 120.0° |
| C14 | C13 | N1 | H15 | 120.6° | 120.1° |
| C14 | C13 | N1 | H16 | 120.5° | 120.0° |
| C14 | C13 | N1 | C | 93.9° | 90.0° |
| C14 | C13 | H15 | H16 | 118.2° | 120.0° |
| C13 | C14 | H17 | H18 | 120.0° | 120.0° |
| C13 | C14 | H17 | H19 | 120.0° | 120.0° |
| C13 | C14 | H18 | H19 | 120.0° | 119.9° |
| C13 | N1 | C | C1 | 168.8° | 179.2° |
| C13 | N1 | C | O | 13.4° | 0.7° |
| N1 | C13 | H15 | H16 | 118.3° | 119.9° |
| N1 | C13 | C14 | H17 | 180.0° | 180.0° |
| N1 | C13 | C14 | H18 | 60.0° | 59.9° |
| N1 | C13 | C14 | H19 | 60.0° | 60.0° |
| N1 | C | C1 | C6 | 31.0° | 40.0° |
| N1 | C | C1 | O | 177.9° | 179.9° |
| N1 | C | C1 | C2 | 151.1° | 139.8° |
| C | N1 | C13 | H15 | 145.5° | 30.0° |
| C | N1 | C13 | H16 | 26.6° | 150.0° |
| C10 | C11 | C12 | H5 | 120.1° | 120.0° |
| C10 | C11 | C12 | H6 | 120.1° | 120.0° |
| C10 | C11 | H5 | H6 | 119.8° | 120.0° |
| C11 | C10 | H10 | H11 | 116.7° | 120.0° |
| C10 | C11 | C12 | H12 | 180.0° | 60.0° |
| C10 | C11 | C12 | H13 | 60.0° | 60.0° |
| C10 | C11 | C12 | H14 | 60.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | C | 174.8° | 179.5° |
| C5 | C6 | C1 | C2 | 3.1° | 0.3° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C6 | C5 | C4 | H3 | 178.8° | 179.9° |
| C5 | C6 | N | H20 | 36.8° | 40.8° |
| C1 | C6 | C5 | C4 | 1.1° | 0.2° |
| C6 | C1 | C | C2 | 178.0° | 179.8° |
| C6 | C1 | C | O | 151.1° | 140.2° |
| C6 | C1 | C2 | C3 | 2.9° | 0.1° |
| C6 | C1 | C2 | H1 | 177.1° | 179.8° |
| C1 | C6 | C5 | H4 | 178.9° | 179.8° |
| C1 | C6 | N | H20 | 147.9° | 139.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.5° | 0.1° |
| C5 | C4 | C3 | H2 | 178.5° | 179.9° |
| C | C1 | C2 | C3 | 175.2° | 179.6° |
| C | C1 | C2 | H1 | 4.8° | 0.4° |
| O | C | C1 | C2 | 26.9° | 40.1° |
| C12 | C11 | H5 | H6 | 119.8° | 120.0° |
| C12 | C11 | C10 | H10 | 78.4° | 60.0° |
| C12 | C11 | C10 | H11 | 39.6° | 60.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 179.4° | 180.0° |
| C3 | C4 | C5 | H4 | 178.8° | 180.0° |
| C2 | C3 | C4 | H3 | 178.5° | 179.9° |
| H1 | C2 | C3 | H2 | 0.6° | 0.0° |
| H2 | C3 | C4 | H3 | 1.5° | 0.0° |
| H3 | C4 | C5 | H4 | 1.2° | 0.0° |
| H5 | C11 | C10 | H10 | 161.6° | 60.0° |
| H5 | C11 | C10 | H11 | 80.5° | 180.0° |
| H5 | C11 | C12 | H12 | 59.9° | 180.0° |
| H5 | C11 | C12 | H13 | 180.0° | 60.0° |
| H5 | C11 | C12 | H14 | 60.1° | 60.0° |
| H6 | C11 | C10 | H10 | 41.7° | 180.0° |
| H6 | C11 | C10 | H11 | 159.7° | 60.0° |
| H6 | C11 | C12 | H12 | 60.0° | 60.0° |
| H6 | C11 | C12 | H13 | 60.1° | 180.0° |
| H6 | C11 | C12 | H14 | 180.0° | 60.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H15 | C13 | C14 | H17 | 59.4° | 60.0° |
| H15 | C13 | C14 | H18 | 60.6° | 179.9° |
| H15 | C13 | C14 | H19 | 179.4° | 60.0° |
| H16 | C13 | C14 | H17 | 59.4° | 60.0° |
| H16 | C13 | C14 | H18 | 179.5° | 60.1° |
| H16 | C13 | C14 | H19 | 60.6° | 180.0° |
| H17 | C14 | H18 | H19 | 120.0° | 120.0° |
