ZZ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | O2 | sing | 1.34Å | 1.26Å | |
| C2 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C6 | sing | 1.54Å | 1.51Å | |
| C12 | N3 | sing | 1.47Å | 1.44Å | |
| C6 | C1 | sing | 1.53Å | 1.53Å | |
| C6 | C16 | sing | 1.53Å | 1.52Å | |
| C6 | S1 | sing | 1.84Å | 1.77Å | |
| S1 | C13 | sing | 1.84Å | 1.77Å | |
| N3 | C13 | sing | 1.49Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | O4 | doub | 1.21Å | 1.22Å | |
| C15 | OXT | sing | 1.34Å | 1.40Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | O3 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H21N | sing | 1.01Å | 1.00Å | |
| N2 | H22N | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O2 | 124.8° | 120.0° |
| O1 | C2 | C12 | 116.7° | 120.0° |
| O2 | C2 | C12 | 118.6° | 120.0° |
| C2 | O2 | H2 | 109.5° | 116.9° |
| C2 | C12 | C6 | 111.9° | 108.8° |
| C2 | C12 | N3 | 113.0° | 108.8° |
| C2 | C12 | H12 | 104.4° | 108.8° |
| C6 | C12 | N3 | 106.3° | 112.8° |
| C12 | C6 | C1 | 110.6° | 110.6° |
| C12 | C6 | C16 | 108.9° | 110.6° |
| C12 | C6 | S1 | 105.2° | 103.5° |
| C6 | C12 | H12 | 111.3° | 108.8° |
| C12 | N3 | C13 | 114.1° | 111.0° |
| N3 | C12 | H12 | 110.2° | 108.7° |
| C12 | N3 | H3 | 108.0° | 111.0° |
| C1 | C6 | C16 | 111.9° | 110.6° |
| C1 | C6 | S1 | 110.1° | 110.6° |
| C6 | C1 | H11C | 109.5° | 109.5° |
| C6 | C1 | H12C | 109.4° | 109.5° |
| C6 | C1 | H13C | 109.5° | 109.5° |
| C16 | C6 | S1 | 110.0° | 110.7° |
| C6 | C16 | H161 | 109.5° | 109.5° |
| C6 | C16 | H162 | 109.4° | 109.5° |
| C6 | C16 | H163 | 109.5° | 109.5° |
| C6 | S1 | C13 | 94.2° | 94.9° |
| S1 | C13 | N3 | 107.0° | 100.9° |
| S1 | C13 | C14 | 111.9° | 111.1° |
| S1 | C13 | H13 | 109.1° | 111.1° |
| N3 | C13 | C14 | 108.4° | 111.2° |
| C13 | N3 | H3 | 108.0° | 111.0° |
| N3 | C13 | H13 | 112.7° | 111.2° |
| C13 | C14 | C15 | 107.6° | 109.5° |
| C13 | C14 | N1 | 106.9° | 109.5° |
| C14 | C13 | H13 | 107.8° | 111.0° |
| C13 | C14 | H14 | 113.5° | 109.5° |
| C15 | C14 | N1 | 112.6° | 109.4° |
| C14 | C15 | O4 | 119.3° | 120.0° |
| C14 | C15 | OXT | 119.3° | 120.0° |
| C15 | C14 | H14 | 107.8° | 109.4° |
| C14 | N1 | C3 | 123.4° | 120.0° |
| N1 | C14 | H14 | 108.6° | 109.5° |
| C14 | N1 | H1 | 118.3° | 120.0° |
| O4 | C15 | OXT | 121.4° | 120.0° |
| C15 | OXT | HXT | 109.5° | 117.0° |
| N1 | C3 | O3 | 122.0° | 120.0° |
| N1 | C3 | C4 | 121.2° | 120.0° |
| C3 | N1 | H1 | 118.3° | 120.0° |
| O3 | C3 | C4 | 116.9° | 120.0° |
| C3 | C4 | N2 | 107.4° | 109.5° |
| C3 | C4 | C5 | 109.4° | 109.5° |
| C3 | C4 | H4 | 111.6° | 109.5° |
| N2 | C4 | C5 | 111.6° | 109.4° |
| N2 | C4 | H4 | 109.4° | 109.4° |
| C4 | N2 | H21N | 109.5° | 111.0° |
| C4 | N2 | H22N | 109.5° | 111.0° |
| C4 | C5 | C7 | 120.1° | 120.1° |
| C4 | C5 | C11 | 120.7° | 120.0° |
| C5 | C4 | H4 | 107.5° | 109.4° |
| C7 | C5 | C11 | 119.3° | 119.9° |
| C5 | C7 | C8 | 121.3° | 120.1° |
| C5 | C7 | H7 | 119.4° | 120.0° |
| C5 | C11 | C10 | 119.5° | 120.0° |
| C5 | C11 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | 119.3° | 119.9° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C11 | C10 | H10 | 119.6° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H21N | N2 | H22N | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O2 | C12 | 178.8° | 179.7° |
| O1 | C2 | C12 | C6 | 127.6° | 100.0° |
| O1 | C2 | C12 | N3 | 7.6° | 23.4° |
| O1 | C2 | O2 | H2 | 0.0° | 0.0° |
| O1 | C2 | C12 | H12 | 112.0° | 141.6° |
| O2 | C2 | C12 | C6 | 53.5° | 79.7° |
| O2 | C2 | C12 | N3 | 173.4° | 157.0° |
| O2 | C2 | C12 | H12 | 66.9° | 38.7° |
| C2 | C12 | C6 | N3 | 123.8° | 120.9° |
| C2 | C12 | C6 | H12 | 116.3° | 118.4° |
| C2 | C12 | N3 | H12 | 116.3° | 118.3° |
| C2 | C12 | C6 | C1 | 41.8° | 1.5° |
| C2 | C12 | C6 | C16 | 81.5° | 124.4° |
| C2 | C12 | C6 | S1 | 160.6° | 117.0° |
| C2 | C12 | N3 | C13 | 158.4° | 89.0° |
| C12 | C2 | O2 | H2 | 178.9° | 179.7° |
| C2 | C12 | N3 | H3 | 38.4° | 34.9° |
| C6 | C12 | N3 | H12 | 120.7° | 120.8° |
| C12 | C6 | C1 | C16 | 121.6° | 122.9° |
| C12 | C6 | C1 | S1 | 115.9° | 114.1° |
| C12 | C6 | C16 | S1 | 114.8° | 114.1° |
| C12 | C6 | S1 | C13 | 24.8° | 18.4° |
| C6 | C12 | N3 | C13 | 35.3° | 31.9° |
| C6 | C12 | N3 | H3 | 84.7° | 155.8° |
| C12 | C6 | C1 | H11C | 67.1° | 60.0° |
| C12 | C6 | C1 | H12C | 52.9° | 180.0° |
| C12 | C6 | C1 | H13C | 172.9° | 60.0° |
| C12 | C6 | C16 | H161 | 157.1° | 60.0° |
| C12 | C6 | C16 | H162 | 82.9° | 180.0° |
| C12 | C6 | C16 | H163 | 37.1° | 60.0° |
| N3 | C12 | C6 | C1 | 82.0° | 122.4° |
| N3 | C12 | C6 | C16 | 154.7° | 114.7° |
| N3 | C12 | C6 | S1 | 36.9° | 3.9° |
| C12 | N3 | C13 | S1 | 16.5° | 42.5° |
| C12 | N3 | C13 | H3 | 120.0° | 123.9° |
| C12 | N3 | C13 | C14 | 104.3° | 160.4° |
| C12 | N3 | C13 | H13 | 136.5° | 75.4° |
| C1 | C6 | C16 | S1 | 122.6° | 123.0° |
| C1 | C6 | S1 | C13 | 94.4° | 100.2° |
| C1 | C6 | C12 | H12 | 158.1° | 116.9° |
| C6 | C1 | H11C | H12C | 120.0° | 120.0° |
| C6 | C1 | H11C | H13C | 120.0° | 120.0° |
| C6 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C6 | C16 | H161 | 34.5° | 62.9° |
| C1 | C6 | C16 | H162 | 154.5° | 57.1° |
| C1 | C6 | C16 | H163 | 85.4° | 177.1° |
| C16 | C6 | S1 | C13 | 141.9° | 136.9° |
| C16 | C6 | C12 | H12 | 34.8° | 6.0° |
| C16 | C6 | C1 | H11C | 54.5° | 177.1° |
| C16 | C6 | C1 | H12C | 174.5° | 57.1° |
| C16 | C6 | C1 | H13C | 65.5° | 62.9° |
| C6 | C16 | H161 | H162 | 120.0° | 120.0° |
| C6 | C16 | H161 | H163 | 120.0° | 120.0° |
| C6 | C16 | H162 | H163 | 120.0° | 120.0° |
| C6 | S1 | C13 | N3 | 5.9° | 34.6° |
| C6 | S1 | C13 | C14 | 124.5° | 152.6° |
| S1 | C6 | C12 | H12 | 83.1° | 124.6° |
| S1 | C6 | C1 | H11C | 177.1° | 54.1° |
| S1 | C6 | C1 | H12C | 62.9° | 65.9° |
| S1 | C6 | C1 | H13C | 57.1° | 174.1° |
| S1 | C6 | C16 | H161 | 88.1° | 174.2° |
| S1 | C6 | C16 | H162 | 31.9° | 65.9° |
| S1 | C6 | C16 | H163 | 151.9° | 54.1° |
| C6 | S1 | C13 | H13 | 116.3° | 83.3° |
| S1 | C13 | N3 | C14 | 120.9° | 117.9° |
| S1 | C13 | N3 | H13 | 119.9° | 117.9° |
| S1 | C13 | C14 | H13 | 120.0° | 124.2° |
| S1 | C13 | C14 | C15 | 167.0° | 58.5° |
| S1 | C13 | C14 | N1 | 45.8° | 61.4° |
| S1 | C13 | N3 | H3 | 103.5° | 166.4° |
| S1 | C13 | C14 | H14 | 73.8° | 178.5° |
| N3 | C13 | C14 | H13 | 122.2° | 124.3° |
| N3 | C13 | C14 | C15 | 49.3° | 53.0° |
| N3 | C13 | C14 | N1 | 71.9° | 172.9° |
| C13 | N3 | C12 | H12 | 85.3° | 152.7° |
| N3 | C13 | C14 | H14 | 168.4° | 67.0° |
| C13 | C14 | C15 | N1 | 117.5° | 120.0° |
| C13 | C14 | C15 | H14 | 122.7° | 120.0° |
| C13 | C14 | N1 | H14 | 122.7° | 120.1° |
| C13 | C14 | C15 | O4 | 96.4° | 119.9° |
| C13 | C14 | C15 | OXT | 82.7° | 60.0° |
| C13 | C14 | N1 | C3 | 112.0° | 155.0° |
| C14 | C13 | N3 | H3 | 135.6° | 75.7° |
| C13 | C14 | N1 | H1 | 68.0° | 24.9° |
| C15 | C14 | N1 | H14 | 119.3° | 119.9° |
| C14 | C15 | O4 | OXT | 179.1° | 179.9° |
| C15 | C14 | N1 | C3 | 130.0° | 85.0° |
| C15 | C14 | C13 | H13 | 72.9° | 177.2° |
| C15 | C14 | N1 | H1 | 50.0° | 95.1° |
| C14 | C15 | OXT | HXT | 179.1° | 180.0° |
| N1 | C14 | C15 | O4 | 21.1° | 0.1° |
| N1 | C14 | C15 | OXT | 159.8° | 180.0° |
| C14 | N1 | C3 | H1 | 180.0° | 179.9° |
| C14 | N1 | C3 | O3 | 9.9° | 0.1° |
| C14 | N1 | C3 | C4 | 169.6° | 180.0° |
| N1 | C14 | C13 | H13 | 165.8° | 62.8° |
| O4 | C15 | C14 | H14 | 140.9° | 120.0° |
| O4 | C15 | OXT | HXT | 0.0° | 0.0° |
| OXT | C15 | C14 | H14 | 40.1° | 60.0° |
| N1 | C3 | O3 | C4 | 179.5° | 179.9° |
| N1 | C3 | C4 | N2 | 156.4° | 160.0° |
| N1 | C3 | C4 | C5 | 82.3° | 80.0° |
| C3 | N1 | C14 | H14 | 10.7° | 34.9° |
| N1 | C3 | C4 | H4 | 36.5° | 40.0° |
| O3 | C3 | C4 | N2 | 23.1° | 19.9° |
| O3 | C3 | C4 | C5 | 98.2° | 100.1° |
| O3 | C3 | N1 | H1 | 170.1° | 180.0° |
| O3 | C3 | C4 | H4 | 143.0° | 140.0° |
| C3 | C4 | N2 | C5 | 119.8° | 120.0° |
| C3 | C4 | N2 | H4 | 121.3° | 120.1° |
| C3 | C4 | C5 | H4 | 121.3° | 120.1° |
| C3 | C4 | C5 | C7 | 133.3° | 100.0° |
| C3 | C4 | C5 | C11 | 46.7° | 79.7° |
| C4 | C3 | N1 | H1 | 10.4° | 0.1° |
| C3 | C4 | N2 | H21N | 30.6° | 176.1° |
| C3 | C4 | N2 | H22N | 89.4° | 60.0° |
| N2 | C4 | C5 | H4 | 120.0° | 119.9° |
| N2 | C4 | C5 | C7 | 108.0° | 140.0° |
| N2 | C4 | C5 | C11 | 72.1° | 40.3° |
| C4 | N2 | H21N | H22N | 120.0° | 123.9° |
| C4 | C5 | C7 | C11 | 179.9° | 179.7° |
| C4 | C5 | C7 | C8 | 179.7° | 180.0° |
| C4 | C5 | C11 | C10 | 179.8° | 179.8° |
| C5 | C4 | N2 | H21N | 89.2° | 63.9° |
| C5 | C4 | N2 | H22N | 150.8° | 60.1° |
| C4 | C5 | C7 | H7 | 0.4° | 0.1° |
| C4 | C5 | C11 | H11 | 0.2° | 0.1° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C5 | C11 | C10 | 0.3° | 0.5° |
| C7 | C5 | C4 | H4 | 11.9° | 20.1° |
| C7 | C5 | C11 | H11 | 179.7° | 179.7° |
| C5 | C7 | C8 | H8 | 179.4° | 180.0° |
| C11 | C5 | C7 | C8 | 0.4° | 0.3° |
| C5 | C11 | C10 | C9 | 0.3° | 0.4° |
| C5 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C5 | C4 | H4 | 168.0° | 160.3° |
| C11 | C5 | C7 | H7 | 179.5° | 179.7° |
| C5 | C11 | C10 | H10 | 179.7° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C7 | H7 | 179.4° | 180.0° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.7° | 179.8° |
| C10 | C9 | C8 | H8 | 179.4° | 179.9° |
| C11 | C10 | C9 | H9 | 179.5° | 179.9° |
| H12 | C12 | N3 | H3 | 154.7° | 83.5° |
| H3 | N3 | C13 | H13 | 16.5° | 48.5° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 46.2° | 57.2° |
| H14 | C14 | N1 | H1 | 169.3° | 145.0° |
| H4 | C4 | N2 | H21N | 152.0° | 56.0° |
| H4 | C4 | N2 | H22N | 32.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.6° | 0.0° |
| H11 | C11 | C10 | H10 | 0.3° | 0.1° |
| H8 | C8 | C9 | H9 | 0.6° | 0.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.1° |
