Z9G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C09 | doub | 1.21Å | 1.27Å | |
| O10 | C09 | sing | 1.34Å | 1.27Å | |
| C09 | C04 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.44Å | |
| C06 | O08 | doub | 1.21Å | 1.19Å | |
| C06 | N07 | sing | 1.35Å | 1.45Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | BR19 | sing | 1.89Å | 1.93Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å | |
| N07 | H16 | sing | 0.97Å | 1.00Å | |
| O10 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C09 | O10 | 120.8° | 120.1° |
| O11 | C09 | C04 | 119.5° | 120.0° |
| O10 | C09 | C04 | 119.7° | 119.9° |
| C09 | O10 | H17 | 109.5° | 116.9° |
| C09 | C04 | C05 | 113.9° | 109.5° |
| C09 | C04 | N03 | 106.8° | 109.4° |
| C09 | C04 | H6 | 108.4° | 109.5° |
| C04 | C05 | C06 | 111.9° | 109.5° |
| C05 | C04 | N03 | 109.7° | 109.4° |
| C05 | C04 | H6 | 108.4° | 109.5° |
| C04 | C05 | H7 | 108.9° | 109.4° |
| C04 | C05 | H8 | 108.9° | 109.5° |
| C05 | C06 | O08 | 119.3° | 120.0° |
| C05 | C06 | N07 | 120.5° | 120.0° |
| C06 | C05 | H7 | 108.9° | 109.5° |
| C06 | C05 | H8 | 108.9° | 109.5° |
| C04 | N03 | C02 | 118.4° | 120.0° |
| N03 | C04 | H6 | 109.6° | 109.5° |
| C04 | N03 | H14 | 120.8° | 120.0° |
| O08 | C06 | N07 | 120.1° | 120.0° |
| C06 | N07 | H15 | 120.0° | 120.0° |
| C06 | N07 | H16 | 120.0° | 120.0° |
| N03 | C02 | O01 | 122.2° | 120.0° |
| N03 | C02 | C12 | 117.5° | 120.0° |
| C02 | N03 | H14 | 120.8° | 120.0° |
| O01 | C02 | C12 | 120.3° | 120.0° |
| C02 | C12 | C13 | 113.3° | 109.5° |
| C02 | C12 | H9 | 108.5° | 109.5° |
| C02 | C12 | H10 | 108.5° | 109.5° |
| C12 | C13 | C14 | 104.2° | 109.5° |
| C12 | C13 | H1 | 110.8° | 109.5° |
| C12 | C13 | H2 | 110.8° | 109.5° |
| C13 | C12 | H9 | 108.5° | 109.5° |
| C13 | C12 | H10 | 108.5° | 109.5° |
| C13 | C14 | C15 | 112.6° | 109.5° |
| C14 | C13 | H1 | 110.8° | 109.5° |
| C14 | C13 | H2 | 110.8° | 109.4° |
| C13 | C14 | H3 | 108.7° | 109.4° |
| C13 | C14 | H4 | 108.7° | 109.5° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | C21 | 118.4° | 120.0° |
| C15 | C14 | H3 | 108.7° | 109.5° |
| C15 | C14 | H4 | 108.7° | 109.5° |
| C16 | C15 | C21 | 121.6° | 120.0° |
| C15 | C16 | C17 | 118.9° | 120.0° |
| C15 | C16 | H5 | 120.5° | 120.0° |
| C15 | C21 | C20 | 119.1° | 120.0° |
| C15 | C21 | H13 | 120.4° | 120.0° |
| C16 | C17 | C18 | 119.3° | 120.0° |
| C17 | C16 | H5 | 120.5° | 119.9° |
| C16 | C17 | H11 | 120.4° | 120.1° |
| C21 | C20 | C18 | 119.7° | 120.0° |
| C21 | C20 | H12 | 120.2° | 120.0° |
| C20 | C21 | H13 | 120.5° | 120.0° |
| C17 | C18 | C20 | 121.3° | 120.0° |
| C17 | C18 | BR19 | 120.1° | 120.0° |
| C18 | C17 | H11 | 120.3° | 120.0° |
| C20 | C18 | BR19 | 118.5° | 120.0° |
| C18 | C20 | H12 | 120.1° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H15 | N07 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C09 | O10 | C04 | 178.6° | 179.9° |
| O11 | C09 | C04 | C05 | 67.1° | 120.0° |
| O11 | C09 | C04 | N03 | 171.7° | 0.1° |
| O11 | C09 | C04 | H6 | 53.6° | 120.0° |
| O11 | C09 | O10 | H17 | 0.0° | 0.0° |
| O10 | C09 | C04 | C05 | 114.3° | 60.1° |
| O10 | C09 | C04 | N03 | 7.0° | 180.0° |
| O10 | C09 | C04 | H6 | 125.0° | 60.0° |
| C09 | C04 | C05 | N03 | 119.6° | 119.9° |
| C09 | C04 | C05 | H6 | 120.7° | 120.0° |
| C09 | C04 | C05 | C06 | 161.3° | 175.0° |
| C09 | C04 | N03 | H6 | 117.2° | 120.0° |
| C09 | C04 | N03 | C02 | 89.8° | 85.1° |
| C09 | C04 | C05 | H7 | 40.9° | 55.0° |
| C09 | C04 | C05 | H8 | 78.3° | 64.9° |
| C09 | C04 | N03 | H14 | 90.2° | 95.0° |
| C04 | C09 | O10 | H17 | 178.6° | 180.0° |
| C04 | C05 | C06 | H7 | 120.4° | 120.0° |
| C04 | C05 | C06 | H8 | 120.4° | 120.1° |
| C05 | C04 | N03 | H6 | 118.9° | 120.0° |
| C04 | C05 | C06 | O08 | 67.4° | 0.0° |
| C04 | C05 | C06 | N07 | 110.3° | 180.0° |
| C05 | C04 | N03 | C02 | 146.3° | 155.0° |
| C04 | C05 | H7 | H8 | 118.9° | 120.0° |
| C05 | C04 | N03 | H14 | 33.6° | 24.9° |
| C06 | C05 | C04 | N03 | 79.1° | 65.0° |
| C05 | C06 | O08 | N07 | 177.7° | 180.0° |
| C06 | C05 | C04 | H6 | 40.6° | 55.0° |
| C06 | C05 | H7 | H8 | 118.9° | 120.0° |
| C05 | C06 | N07 | H15 | 177.6° | 0.0° |
| C05 | C06 | N07 | H16 | 2.3° | 180.0° |
| C04 | N03 | C02 | H14 | 180.0° | 179.9° |
| C04 | N03 | C02 | O01 | 1.1° | 0.0° |
| C04 | N03 | C02 | C12 | 179.2° | 180.0° |
| N03 | C04 | C05 | H7 | 160.5° | 175.0° |
| N03 | C04 | C05 | H8 | 41.3° | 55.0° |
| O08 | C06 | C05 | H7 | 53.0° | 120.0° |
| O08 | C06 | C05 | H8 | 172.2° | 120.0° |
| O08 | C06 | N07 | H15 | 0.0° | 180.0° |
| O08 | C06 | N07 | H16 | 180.0° | 0.0° |
| N07 | C06 | C05 | H7 | 129.4° | 60.0° |
| N07 | C06 | C05 | H8 | 10.1° | 60.0° |
| C06 | N07 | H15 | H16 | 180.0° | 180.0° |
| N03 | C02 | O01 | C12 | 179.7° | 180.0° |
| N03 | C02 | C12 | C13 | 140.4° | 180.0° |
| C02 | N03 | C04 | H6 | 27.4° | 35.0° |
| N03 | C02 | C12 | H9 | 19.8° | 60.0° |
| N03 | C02 | C12 | H10 | 99.1° | 60.0° |
| O01 | C02 | C12 | C13 | 39.3° | 0.0° |
| O01 | C02 | C12 | H9 | 159.9° | 120.0° |
| O01 | C02 | C12 | H10 | 81.2° | 120.0° |
| O01 | C02 | N03 | H14 | 178.8° | 180.0° |
| C02 | C12 | C13 | H9 | 120.6° | 120.0° |
| C02 | C12 | C13 | H10 | 120.6° | 120.0° |
| C02 | C12 | C13 | C14 | 154.8° | 180.0° |
| C02 | C12 | C13 | H1 | 35.6° | 60.0° |
| C02 | C12 | C13 | H2 | 86.1° | 60.0° |
| C02 | C12 | H9 | H10 | 118.2° | 120.0° |
| C12 | C02 | N03 | H14 | 0.9° | 0.0° |
| C12 | C13 | C14 | H1 | 119.2° | 120.0° |
| C12 | C13 | C14 | H2 | 119.2° | 120.0° |
| C12 | C13 | C14 | C15 | 176.7° | 180.0° |
| C12 | C13 | H1 | H2 | 122.5° | 120.0° |
| C12 | C13 | C14 | H3 | 62.8° | 60.0° |
| C12 | C13 | C14 | H4 | 56.2° | 60.0° |
| C13 | C12 | H9 | H10 | 118.2° | 120.0° |
| C13 | C14 | C15 | H3 | 120.5° | 120.0° |
| C13 | C14 | C15 | H4 | 120.5° | 120.0° |
| C13 | C14 | C15 | C16 | 126.7° | 90.0° |
| C13 | C14 | C15 | C21 | 53.0° | 90.3° |
| C14 | C13 | H1 | H2 | 122.4° | 120.0° |
| C13 | C14 | H3 | H4 | 118.5° | 120.0° |
| C14 | C13 | C12 | H9 | 84.7° | 60.0° |
| C14 | C13 | C12 | H10 | 34.2° | 60.0° |
| C14 | C15 | C16 | C21 | 179.6° | 179.8° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C14 | C15 | C21 | C20 | 179.7° | 180.0° |
| C15 | C14 | C13 | H1 | 57.5° | 60.0° |
| C15 | C14 | C13 | H2 | 64.1° | 60.0° |
| C15 | C14 | H3 | H4 | 118.6° | 120.0° |
| C14 | C15 | C16 | H5 | 0.0° | 0.1° |
| C14 | C15 | C21 | H13 | 0.3° | 0.1° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C16 | C15 | C21 | C20 | 0.7° | 0.2° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C15 | C14 | H3 | 112.9° | 30.0° |
| C16 | C15 | C14 | H4 | 6.2° | 150.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C16 | C15 | C21 | H13 | 179.3° | 179.7° |
| C21 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C21 | C20 | H13 | 180.0° | 179.9° |
| C15 | C21 | C20 | C18 | 0.5° | 0.1° |
| C21 | C15 | C14 | H3 | 67.5° | 149.8° |
| C21 | C15 | C14 | H4 | 173.4° | 29.8° |
| C21 | C15 | C16 | H5 | 179.6° | 179.8° |
| C15 | C21 | C20 | H12 | 179.5° | 179.9° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.2° | 0.3° |
| C16 | C17 | C18 | BR19 | 179.5° | 179.9° |
| C21 | C20 | C18 | C17 | 0.1° | 0.3° |
| C21 | C20 | C18 | H12 | 180.0° | 180.0° |
| C21 | C20 | C18 | BR19 | 179.8° | 180.0° |
| C17 | C18 | C20 | BR19 | 179.8° | 179.7° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C17 | C18 | C20 | H12 | 179.9° | 179.7° |
| C20 | C18 | C17 | H11 | 179.8° | 179.7° |
| C18 | C20 | C21 | H13 | 179.5° | 180.0° |
| BR19 | C18 | C17 | H11 | 0.4° | 0.0° |
| BR19 | C18 | C20 | H12 | 0.2° | 0.0° |
| H1 | C13 | C14 | H3 | 178.0° | 60.0° |
| H1 | C13 | C14 | H4 | 63.0° | 180.0° |
| H1 | C13 | C12 | H9 | 156.2° | 180.0° |
| H1 | C13 | C12 | H10 | 84.9° | 60.0° |
| H2 | C13 | C14 | H3 | 56.3° | 180.0° |
| H2 | C13 | C14 | H4 | 175.4° | 60.0° |
| H2 | C13 | C12 | H9 | 34.5° | 60.0° |
| H2 | C13 | C12 | H10 | 153.4° | 180.0° |
| H5 | C16 | C17 | H11 | 0.0° | 0.1° |
| H6 | C04 | C05 | H7 | 79.8° | 65.0° |
| H6 | C04 | C05 | H8 | 161.0° | 175.0° |
| H6 | C04 | N03 | H14 | 152.5° | 145.0° |
| H12 | C20 | C21 | H13 | 0.5° | 0.0° |
