ZY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C4 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | doub | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | O21 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | O20 | sing | 1.36Å | 1.38Å | |
| C8 | C13 | sing | 1.52Å | 1.52Å | |
| C8 | C9 | sing | 1.47Å | 1.45Å | |
| C13 | C12 | sing | 1.54Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | N10 | sing | 1.46Å | 1.46Å | |
| N10 | C9 | doub | 1.30Å | 1.27Å | |
| C9 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C7 | C8 | 125.6° | 120.0° |
| C7 | C4 | C3 | 118.1° | 120.2° |
| C7 | C4 | C5 | 122.6° | 120.2° |
| C4 | C7 | H7 | 117.2° | 120.0° |
| C7 | C8 | C13 | 125.4° | 121.3° |
| C7 | C8 | C9 | 119.2° | 121.3° |
| C8 | C7 | H7 | 117.2° | 120.0° |
| C3 | C4 | C5 | 119.2° | 119.7° |
| C4 | C3 | O21 | 116.2° | 120.1° |
| C4 | C3 | C2 | 121.0° | 119.8° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| O21 | C3 | C2 | 122.8° | 120.1° |
| C3 | O21 | C22 | 124.8° | 117.0° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| O21 | C22 | H221 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.4° |
| O21 | C22 | H223 | 109.5° | 109.5° |
| C2 | C1 | C6 | 119.0° | 120.3° |
| C2 | C1 | O20 | 120.8° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C5 | C6 | C1 | 121.2° | 120.3° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | H6 | 119.4° | 119.9° |
| C6 | C1 | O20 | 120.1° | 119.8° |
| C1 | C6 | H6 | 119.4° | 119.9° |
| C1 | O20 | H20 | 109.5° | 114.0° |
| C13 | C8 | C9 | 115.3° | 117.4° |
| C8 | C13 | C12 | 108.3° | 106.9° |
| C8 | C13 | H131 | 109.9° | 110.0° |
| C8 | C13 | H132 | 110.1° | 110.0° |
| C8 | C9 | N10 | 118.3° | 120.7° |
| C8 | C9 | C14 | 124.9° | 119.6° |
| C13 | C12 | C11 | 110.1° | 108.9° |
| C12 | C13 | H131 | 109.9° | 110.0° |
| C12 | C13 | H132 | 110.1° | 109.9° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C13 | C12 | H122 | 109.1° | 109.5° |
| C12 | C11 | N10 | 106.4° | 111.6° |
| C11 | C12 | H121 | 109.2° | 109.6° |
| C11 | C12 | H122 | 109.1° | 109.6° |
| C12 | C11 | H111 | 110.5° | 109.0° |
| C12 | C11 | H112 | 111.2° | 109.1° |
| C11 | N10 | C9 | 129.9° | 124.2° |
| N10 | C11 | H111 | 110.5° | 109.1° |
| N10 | C11 | H112 | 111.2° | 109.1° |
| N10 | C9 | C14 | 116.6° | 119.6° |
| C9 | C14 | C19 | 120.8° | 120.6° |
| C9 | C14 | C15 | 119.4° | 120.5° |
| C19 | C14 | C15 | 119.7° | 118.9° |
| C14 | C19 | N18 | 122.2° | 120.6° |
| C14 | C19 | H19 | 118.9° | 119.7° |
| C14 | C15 | C16 | 117.4° | 118.3° |
| C14 | C15 | H15 | 121.3° | 120.8° |
| C19 | N18 | C17 | 119.1° | 121.8° |
| N18 | C19 | H19 | 118.9° | 119.7° |
| N18 | C17 | C16 | 120.8° | 121.1° |
| N18 | C17 | H17 | 119.6° | 119.5° |
| C17 | C16 | C15 | 120.8° | 119.3° |
| C16 | C17 | H17 | 119.6° | 119.5° |
| C17 | C16 | H16 | 119.6° | 120.4° |
| C16 | C15 | H15 | 121.3° | 120.9° |
| C15 | C16 | H16 | 119.6° | 120.3° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H131 | C13 | H132 | 108.5° | 110.0° |
| H121 | C12 | H122 | 110.0° | 109.6° |
| H111 | C11 | H112 | 107.1° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C7 | C8 | H7 | 180.0° | 179.7° |
| C7 | C4 | C3 | C5 | 177.4° | 179.7° |
| C7 | C4 | C3 | O21 | 1.6° | 0.0° |
| C7 | C4 | C3 | C2 | 179.3° | 180.0° |
| C7 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C7 | C8 | C13 | 0.9° | 7.3° |
| C4 | C7 | C8 | C9 | 177.2° | 172.4° |
| C7 | C4 | C5 | H5 | 0.2° | 0.1° |
| C8 | C7 | C4 | C3 | 154.7° | 142.1° |
| C8 | C7 | C4 | C5 | 28.0° | 38.2° |
| C7 | C8 | C13 | C9 | 178.2° | 179.7° |
| C7 | C8 | C13 | C12 | 146.8° | 139.7° |
| C7 | C8 | C9 | N10 | 173.2° | 168.9° |
| C7 | C8 | C9 | C14 | 2.0° | 10.8° |
| C7 | C8 | C13 | H131 | 26.7° | 20.3° |
| C7 | C8 | C13 | H132 | 92.8° | 100.9° |
| C4 | C3 | O21 | C2 | 179.1° | 180.0° |
| C4 | C3 | O21 | C22 | 173.3° | 180.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C3 | C4 | C5 | C6 | 2.6° | 0.2° |
| C3 | C4 | C7 | H7 | 25.3° | 38.2° |
| C3 | C4 | C5 | H5 | 177.4° | 179.7° |
| C4 | C3 | C2 | H2 | 178.5° | 180.0° |
| C5 | C4 | C3 | O21 | 179.0° | 179.7° |
| C5 | C4 | C3 | C2 | 2.0° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.9° | 0.1° |
| C5 | C4 | C7 | H7 | 152.0° | 141.5° |
| C4 | C5 | C6 | H6 | 177.1° | 179.9° |
| O21 | C3 | C2 | C1 | 179.5° | 180.0° |
| O21 | C3 | C2 | H2 | 0.5° | 0.0° |
| C3 | O21 | C22 | H221 | 19.0° | 60.0° |
| C3 | O21 | C22 | H222 | 139.0° | 180.0° |
| C3 | O21 | C22 | H223 | 101.0° | 60.0° |
| C2 | C3 | O21 | C22 | 5.7° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.7° | 0.4° |
| C3 | C2 | C1 | O20 | 179.6° | 180.0° |
| O21 | C22 | H221 | H222 | 120.0° | 120.0° |
| O21 | C22 | H221 | H223 | 120.0° | 120.0° |
| O21 | C22 | H222 | H223 | 120.0° | 120.0° |
| C2 | C1 | C6 | C5 | 2.4° | 0.4° |
| C2 | C1 | C6 | O20 | 177.9° | 179.7° |
| C2 | C1 | C6 | H6 | 177.6° | 179.6° |
| C2 | C1 | O20 | H20 | 95.0° | 89.9° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | O20 | 179.7° | 179.9° |
| C1 | C6 | C5 | H5 | 177.1° | 180.0° |
| C6 | C1 | C2 | H2 | 178.3° | 179.7° |
| C6 | C1 | O20 | H20 | 87.1° | 89.8° |
| O20 | C1 | C2 | H2 | 0.4° | 0.0° |
| O20 | C1 | C6 | H6 | 0.3° | 0.0° |
| C8 | C13 | C12 | H131 | 120.0° | 119.4° |
| C8 | C13 | C12 | H132 | 120.5° | 119.4° |
| C8 | C13 | C12 | C11 | 63.3° | 60.5° |
| C13 | C8 | C9 | N10 | 5.1° | 11.4° |
| C13 | C8 | C9 | C14 | 179.7° | 168.9° |
| C13 | C8 | C7 | H7 | 179.1° | 173.0° |
| C8 | C13 | H131 | H132 | 120.4° | 121.3° |
| C8 | C13 | C12 | H121 | 56.7° | 59.4° |
| C8 | C13 | C12 | H122 | 177.0° | 179.7° |
| C9 | C8 | C13 | C12 | 35.0° | 40.6° |
| C8 | C9 | N10 | C11 | 20.9° | 1.7° |
| C8 | C9 | N10 | C14 | 175.6° | 179.7° |
| C8 | C9 | C14 | C19 | 112.2° | 143.2° |
| C8 | C9 | C14 | C15 | 72.2° | 37.0° |
| C9 | C8 | C7 | H7 | 2.8° | 7.3° |
| C9 | C8 | C13 | H131 | 155.0° | 160.0° |
| C9 | C8 | C13 | H132 | 85.5° | 78.8° |
| C13 | C12 | C11 | H121 | 120.0° | 119.8° |
| C13 | C12 | C11 | H122 | 119.7° | 119.8° |
| C13 | C12 | C11 | N10 | 49.4° | 53.1° |
| C12 | C13 | H131 | H132 | 120.5° | 121.2° |
| C13 | C12 | H121 | H122 | 119.8° | 120.2° |
| C13 | C12 | C11 | H111 | 169.4° | 173.6° |
| C13 | C12 | C11 | H112 | 71.8° | 67.5° |
| C12 | C11 | N10 | H111 | 120.0° | 120.5° |
| C12 | C11 | N10 | H112 | 121.2° | 120.6° |
| C12 | C11 | N10 | C9 | 7.6° | 23.4° |
| C11 | C12 | C13 | H131 | 176.7° | 179.8° |
| C11 | C12 | C13 | H132 | 57.2° | 58.9° |
| C11 | C12 | H121 | H122 | 119.7° | 120.3° |
| C12 | C11 | H111 | H112 | 121.3° | 118.9° |
| C11 | N10 | C9 | C14 | 163.4° | 178.6° |
| N10 | C11 | C12 | H121 | 70.6° | 66.8° |
| N10 | C11 | C12 | H122 | 169.2° | 172.9° |
| N10 | C11 | H111 | H112 | 121.2° | 119.0° |
| N10 | C9 | C14 | C19 | 72.5° | 36.5° |
| N10 | C9 | C14 | C15 | 103.1° | 143.3° |
| C9 | N10 | C11 | H111 | 127.6° | 143.9° |
| C9 | N10 | C11 | H112 | 113.6° | 97.2° |
| C9 | C14 | C19 | C15 | 175.6° | 179.8° |
| C9 | C14 | C19 | N18 | 177.5° | 179.9° |
| C9 | C14 | C15 | C16 | 177.7° | 179.7° |
| C9 | C14 | C19 | H19 | 2.5° | 0.0° |
| C9 | C14 | C15 | H15 | 2.3° | 0.0° |
| C14 | C19 | N18 | H19 | 180.0° | 180.0° |
| C14 | C19 | N18 | C17 | 0.6° | 0.0° |
| C19 | C14 | C15 | C16 | 2.1° | 0.5° |
| C19 | C14 | C15 | H15 | 177.9° | 179.7° |
| C15 | C14 | C19 | N18 | 1.9° | 0.3° |
| C14 | C15 | C16 | C17 | 1.2° | 0.5° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | C19 | H19 | 178.1° | 179.8° |
| C14 | C15 | C16 | H16 | 178.8° | 179.8° |
| C19 | N18 | C17 | C16 | 0.3° | 0.0° |
| C19 | N18 | C17 | H17 | 179.6° | 180.0° |
| N18 | C17 | C16 | H17 | 180.0° | 180.0° |
| N18 | C17 | C16 | C15 | 0.0° | 0.3° |
| C17 | N18 | C19 | H19 | 179.3° | 180.0° |
| N18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | H15 | 178.8° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 179.8° |
| H5 | C5 | C6 | H6 | 2.9° | 0.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H131 | C13 | C12 | H121 | 63.3° | 60.0° |
| H131 | C13 | C12 | H122 | 57.0° | 60.3° |
| H132 | C13 | C12 | H121 | 177.2° | 178.8° |
| H132 | C13 | C12 | H122 | 62.6° | 61.0° |
| H121 | C12 | C11 | H111 | 49.4° | 53.8° |
| H121 | C12 | C11 | H112 | 168.2° | 172.6° |
| H122 | C12 | C11 | H111 | 70.8° | 66.6° |
| H122 | C12 | C11 | H112 | 48.0° | 52.3° |
| H15 | C15 | C16 | H16 | 1.2° | 0.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.0° |
