ZD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | N6 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C7 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | C9 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | C15 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.39Å | 1.42Å | |
| F17 | C15 | sing | 1.40Å | 1.34Å | |
| F18 | C15 | sing | 1.40Å | 1.33Å | |
| C15 | F16 | sing | 1.40Å | 1.36Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| N10 | CB | sing | 1.47Å | 1.47Å | |
| C12 | N | sing | 1.47Å | 1.46Å | |
| CB | CA | sing | 1.53Å | 1.50Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.53Å | 1.52Å | |
| C | O | sing | 1.43Å | 1.41Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| CB | H12 | sing | 1.09Å | 1.10Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CA | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| O | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.7° | 119.6° |
| C1 | C2 | C14 | 121.0° | 119.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C4 | C3 | C2 | 120.2° | 121.0° |
| C3 | C4 | C5 | 121.0° | 119.7° |
| C3 | C4 | H7 | 119.5° | 120.1° |
| C4 | C3 | H8 | 119.9° | 119.4° |
| C3 | C2 | C14 | 119.4° | 120.9° |
| C2 | C3 | H8 | 119.9° | 119.5° |
| C4 | C5 | N6 | 117.5° | 121.0° |
| C4 | C5 | C13 | 119.4° | 119.1° |
| C5 | C4 | H7 | 119.5° | 120.2° |
| C2 | C14 | C13 | 121.3° | 119.6° |
| C2 | C14 | H3 | 119.4° | 120.3° |
| N6 | C5 | C13 | 123.0° | 120.0° |
| C5 | N6 | C7 | 117.7° | 121.7° |
| C5 | C13 | C14 | 118.7° | 119.7° |
| C5 | C13 | C9 | 117.7° | 118.9° |
| C14 | C13 | C9 | 123.6° | 121.4° |
| C13 | C14 | H3 | 119.4° | 120.1° |
| N6 | C7 | C15 | 120.5° | 119.1° |
| N6 | C7 | C8 | 123.3° | 121.8° |
| C13 | C9 | C8 | 119.1° | 117.9° |
| C13 | C9 | N10 | 129.3° | 121.1° |
| C15 | C7 | C8 | 116.2° | 119.1° |
| C7 | C15 | F17 | 114.2° | 109.5° |
| C7 | C15 | F18 | 110.1° | 109.5° |
| C7 | C15 | F16 | 114.9° | 109.4° |
| C7 | C8 | C9 | 119.2° | 119.7° |
| C7 | C8 | H6 | 120.4° | 120.1° |
| C8 | C9 | N10 | 111.6° | 121.1° |
| C9 | C8 | H6 | 120.4° | 120.1° |
| C9 | N10 | C11 | 118.2° | 111.0° |
| C9 | N10 | CB | 124.2° | 111.0° |
| F17 | C15 | F18 | 104.2° | 109.5° |
| F17 | C15 | F16 | 105.2° | 109.5° |
| F18 | C15 | F16 | 107.4° | 109.5° |
| N10 | C11 | C12 | 112.5° | 109.4° |
| C11 | N10 | CB | 112.9° | 110.9° |
| N10 | C11 | H4 | 108.7° | 109.5° |
| N10 | C11 | H5 | 108.7° | 109.5° |
| C11 | C12 | N | 113.0° | 109.3° |
| C11 | C12 | H1 | 108.6° | 109.5° |
| C11 | C12 | H2 | 108.6° | 109.5° |
| C12 | C11 | H4 | 108.7° | 109.5° |
| C12 | C11 | H5 | 108.7° | 109.5° |
| N10 | CB | CA | 114.8° | 109.3° |
| N10 | CB | H12 | 108.1° | 109.5° |
| N10 | CB | H13 | 108.1° | 109.5° |
| C12 | N | CA | 110.6° | 110.9° |
| N | C12 | H1 | 108.6° | 109.5° |
| N | C12 | H2 | 108.5° | 109.5° |
| C12 | N | H17 | 109.2° | 111.0° |
| CB | CA | N | 113.8° | 109.4° |
| CB | CA | C | 109.5° | 109.5° |
| CA | CB | H12 | 108.2° | 109.5° |
| CA | CB | H13 | 108.1° | 109.5° |
| CB | CA | H14 | 106.0° | 109.5° |
| N | CA | C | 114.8° | 109.5° |
| N | CA | H14 | 106.3° | 109.5° |
| CA | N | H17 | 109.2° | 111.1° |
| CA | C | O | 113.2° | 109.5° |
| C | CA | H14 | 105.7° | 109.5° |
| CA | C | H15 | 108.5° | 109.5° |
| CA | C | H16 | 108.5° | 109.5° |
| O | C | H15 | 108.5° | 109.4° |
| O | C | H16 | 108.5° | 109.5° |
| C | O | H19 | 109.5° | 114.0° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | CB | H13 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C14 | 179.9° | 179.7° |
| C1 | C2 | C14 | C13 | 179.9° | 179.7° |
| C1 | C2 | C14 | H3 | 0.1° | 0.2° |
| C1 | C2 | C3 | H8 | 0.0° | 0.3° |
| C2 | C1 | H9 | H10 | 120.0° | 120.1° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C4 | C3 | C2 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.5° |
| C4 | C3 | C2 | C14 | 0.1° | 0.3° |
| C3 | C4 | C5 | N6 | 179.8° | 179.5° |
| C3 | C4 | C5 | C13 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C2 | C14 | C13 | 0.1° | 0.0° |
| C3 | C2 | C14 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | H7 | 179.9° | 179.7° |
| C3 | C2 | C1 | H9 | 90.1° | 89.9° |
| C3 | C2 | C1 | H10 | 149.9° | 150.0° |
| C3 | C2 | C1 | H11 | 29.9° | 30.0° |
| C4 | C5 | N6 | C13 | 179.9° | 179.5° |
| C4 | C5 | C13 | C14 | 0.1° | 0.3° |
| C4 | C5 | N6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C13 | C9 | 180.0° | 180.0° |
| C5 | C4 | C3 | H8 | 180.0° | 179.9° |
| C2 | C14 | C13 | C5 | 0.0° | 0.3° |
| C2 | C14 | C13 | H3 | 180.0° | 179.9° |
| C2 | C14 | C13 | C9 | 179.9° | 180.0° |
| C14 | C2 | C3 | H8 | 179.9° | 179.9° |
| C14 | C2 | C1 | H9 | 90.1° | 89.8° |
| C14 | C2 | C1 | H10 | 29.9° | 30.3° |
| C14 | C2 | C1 | H11 | 149.9° | 150.3° |
| N6 | C5 | C13 | C14 | 179.8° | 179.8° |
| N6 | C5 | C13 | C9 | 0.1° | 0.5° |
| C5 | N6 | C7 | C15 | 179.7° | 179.7° |
| C5 | N6 | C7 | C8 | 0.9° | 0.3° |
| N6 | C5 | C4 | H7 | 0.1° | 0.0° |
| C5 | C13 | C14 | C9 | 179.9° | 179.7° |
| C13 | C5 | N6 | C7 | 0.3° | 0.6° |
| C5 | C13 | C9 | C8 | 0.1° | 0.2° |
| C5 | C13 | C9 | N10 | 178.5° | 179.7° |
| C5 | C13 | C14 | H3 | 180.0° | 179.8° |
| C13 | C5 | C4 | H7 | 180.0° | 179.4° |
| C14 | C13 | C9 | C8 | 180.0° | 179.9° |
| C14 | C13 | C9 | N10 | 1.6° | 0.0° |
| N6 | C7 | C15 | C8 | 179.4° | 179.9° |
| N6 | C7 | C8 | C9 | 1.1° | 0.0° |
| N6 | C7 | C15 | F17 | 36.4° | 29.9° |
| N6 | C7 | C15 | F18 | 80.5° | 150.0° |
| N6 | C7 | C15 | F16 | 158.1° | 90.0° |
| N6 | C7 | C8 | H6 | 178.9° | 180.0° |
| C13 | C9 | C8 | C7 | 0.6° | 0.0° |
| C13 | C9 | C8 | N10 | 178.7° | 180.0° |
| C13 | C9 | N10 | C11 | 57.8° | 116.0° |
| C13 | C9 | N10 | CB | 148.2° | 120.2° |
| C9 | C13 | C14 | H3 | 0.1° | 0.1° |
| C13 | C9 | C8 | H6 | 179.3° | 180.0° |
| C15 | C7 | C8 | C9 | 179.5° | 180.0° |
| C7 | C15 | F17 | F18 | 120.2° | 120.0° |
| C7 | C15 | F17 | F16 | 126.9° | 120.0° |
| C7 | C15 | F18 | F16 | 125.8° | 120.0° |
| C15 | C7 | C8 | H6 | 0.5° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 179.3° | 180.0° |
| C8 | C7 | C15 | F17 | 144.2° | 150.0° |
| C8 | C7 | C15 | F18 | 98.9° | 30.0° |
| C8 | C7 | C15 | F16 | 22.5° | 90.0° |
| C8 | C9 | N10 | C11 | 120.7° | 63.9° |
| C8 | C9 | N10 | CB | 33.3° | 59.9° |
| C9 | N10 | C11 | CB | 156.8° | 123.9° |
| C9 | N10 | C11 | C12 | 155.1° | 176.8° |
| C9 | N10 | CB | CA | 159.4° | 176.8° |
| C9 | N10 | C11 | H4 | 84.5° | 56.8° |
| C9 | N10 | C11 | H5 | 34.6° | 63.3° |
| N10 | C9 | C8 | H6 | 0.7° | 0.0° |
| C9 | N10 | CB | H12 | 38.6° | 63.2° |
| C9 | N10 | CB | H13 | 79.8° | 56.9° |
| F17 | C15 | F18 | F16 | 111.3° | 120.0° |
| N10 | C11 | C12 | H4 | 120.4° | 120.0° |
| N10 | C11 | C12 | H5 | 120.5° | 119.9° |
| N10 | C11 | C12 | N | 54.0° | 58.4° |
| C11 | N10 | CB | CA | 45.5° | 59.3° |
| N10 | C11 | C12 | H1 | 174.6° | 178.3° |
| N10 | C11 | C12 | H2 | 66.5° | 61.6° |
| N10 | C11 | H4 | H5 | 118.7° | 120.1° |
| C11 | N10 | CB | H12 | 166.3° | 60.6° |
| C11 | N10 | CB | H13 | 75.3° | 179.3° |
| C12 | C11 | N10 | CB | 48.1° | 59.3° |
| C11 | C12 | N | H1 | 120.5° | 120.0° |
| C11 | C12 | N | H2 | 120.5° | 120.0° |
| C11 | C12 | N | CA | 54.6° | 59.3° |
| C11 | C12 | H1 | H2 | 118.4° | 120.1° |
| C12 | C11 | H4 | H5 | 118.6° | 120.0° |
| C11 | C12 | N | H17 | 65.6° | 64.6° |
| N10 | CB | CA | H12 | 120.8° | 120.0° |
| N10 | CB | CA | H13 | 120.8° | 120.0° |
| N10 | CB | CA | N | 47.4° | 58.4° |
| N10 | CB | CA | C | 177.3° | 178.4° |
| CB | N10 | C11 | H4 | 72.3° | 179.3° |
| CB | N10 | C11 | H5 | 168.6° | 60.6° |
| N10 | CB | H12 | H13 | 117.6° | 120.1° |
| N10 | CB | CA | H14 | 69.1° | 61.6° |
| C12 | N | CA | CB | 51.1° | 59.3° |
| C12 | N | CA | H17 | 120.2° | 123.9° |
| C12 | N | CA | C | 178.3° | 179.3° |
| N | C12 | H1 | H2 | 118.4° | 120.1° |
| N | C12 | C11 | H4 | 66.4° | 178.4° |
| N | C12 | C11 | H5 | 174.5° | 61.6° |
| C12 | N | CA | H14 | 65.2° | 60.6° |
| CB | CA | N | C | 127.2° | 120.0° |
| CB | CA | N | H14 | 116.3° | 120.0° |
| CB | CA | C | H14 | 113.8° | 120.0° |
| CB | CA | C | O | 128.6° | 175.0° |
| CA | CB | H12 | H13 | 117.6° | 120.0° |
| CB | CA | C | H15 | 110.8° | 55.0° |
| CB | CA | C | H16 | 8.1° | 65.0° |
| CB | CA | N | H17 | 69.1° | 64.6° |
| N | CA | C | H14 | 116.9° | 120.1° |
| N | CA | C | O | 0.7° | 65.1° |
| CA | N | C12 | H1 | 175.1° | 179.3° |
| CA | N | C12 | H2 | 65.9° | 60.6° |
| N | CA | CB | H12 | 168.2° | 61.6° |
| N | CA | CB | H13 | 73.4° | 178.4° |
| N | CA | C | H15 | 119.8° | 174.9° |
| N | CA | C | H16 | 121.3° | 54.9° |
| CA | C | O | H15 | 120.6° | 120.0° |
| CA | C | O | H16 | 120.6° | 120.0° |
| C | CA | CB | H12 | 61.9° | 58.4° |
| C | CA | CB | H13 | 56.5° | 61.6° |
| CA | C | H15 | H16 | 118.3° | 120.0° |
| C | CA | N | H17 | 58.1° | 55.4° |
| CA | C | O | H19 | 180.0° | 180.0° |
| O | C | CA | H14 | 117.6° | 55.0° |
| O | C | H15 | H16 | 118.3° | 120.0° |
| H1 | C12 | C11 | H4 | 54.1° | 61.7° |
| H1 | C12 | C11 | H5 | 65.0° | 58.3° |
| H1 | C12 | N | H17 | 54.9° | 55.3° |
| H2 | C12 | C11 | H4 | 173.1° | 58.4° |
| H2 | C12 | C11 | H5 | 54.0° | 178.5° |
| H2 | C12 | N | H17 | 173.9° | 175.4° |
| H7 | C4 | C3 | H8 | 0.1° | 0.6° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | CB | CA | H14 | 51.7° | 178.4° |
| H13 | CB | CA | H14 | 170.1° | 58.4° |
| H14 | CA | C | H15 | 3.0° | 65.0° |
| H14 | CA | C | H16 | 121.9° | 175.0° |
| H14 | CA | N | H17 | 174.6° | 175.5° |
| H15 | C | O | H19 | 59.4° | 60.0° |
| H16 | C | O | H19 | 59.4° | 59.9° |
