IGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.47Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C20 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.52Å | 1.47Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C13 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| N03 | C04 | sing | 1.39Å | 1.43Å | |
| N05 | C04 | doub | 1.31Å | 1.33Å | Aromatic |
| N05 | O06 | sing | 1.21Å | 1.37Å | Aromatic |
| C04 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| O06 | C07 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | C07 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.50Å | 1.54Å | |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| N03 | H5 | sing | 0.97Å | 1.00Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.5° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H4 | 119.8° | 120.0° |
| C17 | C18 | H15 | 120.1° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C16 | C17 | H4 | 119.8° | 120.0° |
| C17 | C16 | H14 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.1° |
| C19 | C18 | H15 | 120.1° | 120.0° |
| C18 | C19 | H16 | 120.2° | 120.0° |
| C16 | C15 | C20 | 119.3° | 119.9° |
| C16 | C15 | C14 | 150.2° | 147.3° |
| C15 | C16 | H14 | 120.0° | 120.0° |
| C19 | C20 | C15 | 120.9° | 119.9° |
| C19 | C20 | C13 | 149.7° | 147.3° |
| C20 | C19 | H16 | 120.2° | 119.9° |
| C20 | C15 | C14 | 90.4° | 92.8° |
| C15 | C20 | C13 | 89.4° | 92.7° |
| C15 | C14 | C13 | 89.2° | 87.1° |
| C15 | C14 | H12 | 114.3° | 113.6° |
| C15 | C14 | H13 | 114.3° | 113.6° |
| C20 | C13 | C14 | 90.9° | 87.4° |
| C20 | C13 | C02 | 109.6° | 113.6° |
| C20 | C13 | H3 | 113.0° | 113.6° |
| C14 | C13 | C02 | 114.6° | 113.6° |
| C14 | C13 | H3 | 113.9° | 113.5° |
| C13 | C14 | H12 | 114.3° | 113.6° |
| C13 | C14 | H13 | 114.3° | 113.7° |
| O01 | C02 | C13 | 121.9° | 120.0° |
| O01 | C02 | N03 | 120.9° | 120.0° |
| C13 | C02 | N03 | 117.2° | 120.0° |
| C02 | C13 | H3 | 112.9° | 112.8° |
| C02 | N03 | C04 | 121.0° | 120.0° |
| C02 | N03 | H5 | 119.5° | 120.0° |
| N03 | C04 | N05 | 124.9° | 127.0° |
| N03 | C04 | C12 | 126.3° | 127.2° |
| C04 | N03 | H5 | 119.5° | 120.0° |
| C04 | N05 | O06 | 108.8° | 111.5° |
| N05 | C04 | C12 | 108.8° | 105.8° |
| N05 | O06 | C07 | 108.6° | 111.5° |
| C04 | C12 | C07 | 106.4° | 104.6° |
| C04 | C12 | C11 | 132.6° | 130.4° |
| O06 | C07 | C12 | 107.4° | 106.6° |
| O06 | C07 | C08 | 130.0° | 129.6° |
| C07 | C12 | C11 | 121.0° | 124.9° |
| C12 | C07 | C08 | 122.5° | 123.8° |
| C12 | C11 | C10 | 113.7° | 108.2° |
| C12 | C11 | H10 | 108.4° | 109.7° |
| C12 | C11 | H11 | 108.4° | 109.7° |
| C07 | C08 | C09 | 116.0° | 108.4° |
| C07 | C08 | H6 | 107.8° | 109.7° |
| C07 | C08 | H7 | 107.8° | 109.7° |
| C11 | C10 | C09 | 114.9° | 109.5° |
| C11 | C10 | H1 | 108.1° | 109.5° |
| C11 | C10 | H2 | 108.1° | 109.4° |
| C10 | C11 | H10 | 108.4° | 109.7° |
| C10 | C11 | H11 | 108.4° | 109.8° |
| C08 | C09 | C10 | 117.8° | 109.7° |
| C09 | C08 | H6 | 107.8° | 109.7° |
| C09 | C08 | H7 | 107.8° | 109.6° |
| C08 | C09 | H8 | 107.4° | 109.5° |
| C08 | C09 | H9 | 107.4° | 109.4° |
| C09 | C10 | H1 | 108.1° | 109.5° |
| C09 | C10 | H2 | 108.1° | 109.5° |
| C10 | C09 | H8 | 107.4° | 109.4° |
| C10 | C09 | H9 | 107.4° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.7° |
| H8 | C09 | H9 | 109.4° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.8° |
| H12 | C14 | H13 | 109.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C16 | H14 | 179.8° | 180.0° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.5° | 0.1° |
| C17 | C16 | C15 | C14 | 179.7° | 180.0° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.5° | 0.0° |
| C18 | C19 | C20 | C13 | 178.9° | 180.0° |
| C19 | C18 | C17 | H4 | 179.9° | 179.9° |
| C16 | C15 | C20 | C19 | 0.6° | 0.1° |
| C16 | C15 | C20 | C14 | 179.6° | 180.0° |
| C16 | C15 | C20 | C13 | 179.8° | 179.9° |
| C16 | C15 | C14 | C13 | 179.9° | 179.9° |
| C15 | C16 | C17 | H4 | 179.8° | 180.0° |
| C16 | C15 | C14 | H12 | 63.5° | 65.3° |
| C16 | C15 | C14 | H13 | 63.6° | 65.4° |
| C19 | C20 | C15 | C13 | 179.2° | 180.0° |
| C19 | C20 | C15 | C14 | 179.7° | 180.0° |
| C19 | C20 | C13 | C14 | 179.2° | 180.0° |
| C19 | C20 | C13 | C02 | 62.5° | 65.3° |
| C19 | C20 | C13 | H3 | 64.3° | 65.4° |
| C20 | C19 | C18 | H15 | 179.8° | 180.0° |
| C20 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C20 | C13 | C02 | 116.1° | 114.6° |
| C15 | C20 | C13 | H3 | 117.1° | 114.6° |
| C20 | C15 | C14 | H12 | 115.8° | 114.6° |
| C20 | C15 | C14 | H13 | 117.0° | 114.6° |
| C20 | C15 | C16 | H14 | 179.6° | 180.0° |
| C15 | C20 | C19 | H16 | 179.5° | 180.0° |
| C15 | C14 | C13 | H12 | 116.4° | 114.5° |
| C15 | C14 | C13 | H13 | 116.4° | 114.5° |
| C15 | C14 | C13 | C02 | 111.6° | 114.6° |
| C15 | C14 | C13 | H3 | 116.3° | 114.7° |
| C15 | C14 | H12 | H13 | 129.6° | 131.1° |
| C14 | C15 | C16 | H14 | 0.3° | 0.1° |
| C20 | C13 | C14 | C02 | 112.1° | 114.7° |
| C20 | C13 | C14 | H3 | 115.7° | 114.7° |
| C20 | C13 | C02 | O01 | 78.3° | 99.3° |
| C20 | C13 | C02 | H3 | 126.9° | 131.1° |
| C20 | C13 | C02 | N03 | 100.9° | 80.8° |
| C20 | C13 | C14 | H12 | 115.9° | 114.5° |
| C20 | C13 | C14 | H13 | 117.0° | 114.5° |
| C13 | C20 | C19 | H16 | 1.2° | 0.1° |
| C14 | C13 | C02 | O01 | 22.2° | 1.4° |
| C14 | C13 | C02 | H3 | 132.6° | 131.0° |
| C14 | C13 | C02 | N03 | 158.6° | 178.6° |
| C13 | C14 | H12 | H13 | 129.6° | 131.4° |
| O01 | C02 | C13 | N03 | 179.2° | 179.9° |
| O01 | C02 | N03 | C04 | 1.8° | 0.1° |
| O01 | C02 | C13 | H3 | 154.8° | 129.6° |
| O01 | C02 | N03 | H5 | 178.2° | 179.9° |
| C13 | C02 | N03 | C04 | 179.0° | 180.0° |
| C13 | C02 | N03 | H5 | 1.0° | 0.0° |
| C02 | C13 | C14 | H12 | 132.0° | 0.1° |
| C02 | C13 | C14 | H13 | 4.9° | 130.9° |
| C02 | N03 | C04 | H5 | 180.0° | 180.0° |
| C02 | N03 | C04 | N05 | 9.0° | 0.0° |
| C02 | N03 | C04 | C12 | 172.7° | 180.0° |
| N03 | C02 | C13 | H3 | 26.0° | 50.3° |
| N03 | C04 | N05 | C12 | 178.6° | 180.0° |
| N03 | C04 | N05 | O06 | 178.7° | 180.0° |
| N03 | C04 | C12 | C07 | 178.6° | 180.0° |
| N03 | C04 | C12 | C11 | 1.5° | 0.2° |
| C04 | N05 | O06 | C07 | 0.1° | 0.0° |
| N05 | C04 | C12 | C07 | 0.0° | 0.0° |
| N05 | C04 | C12 | C11 | 179.9° | 179.8° |
| N05 | C04 | N03 | H5 | 171.0° | 180.0° |
| O06 | N05 | C04 | C12 | 0.1° | 0.0° |
| N05 | O06 | C07 | C12 | 0.1° | 0.0° |
| N05 | O06 | C07 | C08 | 180.0° | 179.8° |
| C04 | C12 | C07 | O06 | 0.1° | 0.0° |
| C04 | C12 | C07 | C11 | 179.9° | 179.8° |
| C04 | C12 | C07 | C08 | 179.9° | 179.8° |
| C04 | C12 | C11 | C10 | 156.2° | 163.8° |
| C12 | C04 | N03 | H5 | 7.3° | 0.0° |
| C04 | C12 | C11 | H10 | 83.1° | 44.1° |
| C04 | C12 | C11 | H11 | 35.6° | 76.5° |
| O06 | C07 | C12 | C08 | 179.9° | 179.8° |
| O06 | C07 | C12 | C11 | 179.9° | 179.8° |
| O06 | C07 | C08 | C09 | 175.5° | 163.1° |
| O06 | C07 | C08 | H6 | 54.6° | 77.1° |
| O06 | C07 | C08 | H7 | 63.5° | 43.5° |
| C07 | C12 | C11 | C10 | 23.9° | 16.0° |
| C12 | C07 | C08 | C09 | 4.7° | 16.7° |
| C12 | C07 | C08 | H6 | 125.6° | 103.1° |
| C12 | C07 | C08 | H7 | 116.3° | 136.3° |
| C07 | C12 | C11 | H10 | 96.8° | 135.7° |
| C07 | C12 | C11 | H11 | 144.5° | 103.7° |
| C11 | C12 | C07 | C08 | 0.0° | 0.3° |
| C12 | C11 | C10 | H10 | 120.6° | 119.6° |
| C12 | C11 | C10 | H11 | 120.6° | 119.7° |
| C12 | C11 | C10 | C09 | 42.8° | 49.2° |
| C12 | C11 | C10 | H1 | 163.6° | 70.8° |
| C12 | C11 | C10 | H2 | 78.0° | 169.2° |
| C12 | C11 | H10 | H11 | 118.1° | 120.6° |
| C07 | C08 | C09 | H6 | 120.9° | 119.8° |
| C07 | C08 | C09 | H7 | 120.9° | 119.7° |
| C07 | C08 | C09 | C10 | 15.4° | 50.0° |
| C07 | C08 | H6 | H7 | 117.0° | 120.6° |
| C07 | C08 | C09 | H8 | 136.6° | 70.0° |
| C07 | C08 | C09 | H9 | 105.8° | 170.0° |
| C11 | C10 | C09 | C08 | 39.5° | 69.9° |
| C11 | C10 | C09 | H1 | 120.8° | 120.0° |
| C11 | C10 | C09 | H2 | 120.8° | 120.0° |
| C11 | C10 | H1 | H2 | 117.5° | 120.0° |
| C11 | C10 | C09 | H8 | 160.7° | 50.2° |
| C11 | C10 | C09 | H9 | 81.7° | 170.1° |
| C10 | C11 | H10 | H11 | 118.1° | 120.7° |
| C08 | C09 | C10 | H8 | 121.2° | 120.1° |
| C08 | C09 | C10 | H9 | 121.2° | 120.0° |
| C08 | C09 | C10 | H1 | 160.3° | 50.2° |
| C08 | C09 | C10 | H2 | 81.3° | 170.2° |
| C09 | C08 | H6 | H7 | 117.1° | 120.5° |
| C08 | C09 | H8 | H9 | 116.2° | 119.9° |
| C09 | C10 | H1 | H2 | 117.5° | 120.0° |
| C10 | C09 | C08 | H6 | 105.5° | 69.7° |
| C10 | C09 | C08 | H7 | 136.3° | 169.7° |
| C10 | C09 | H8 | H9 | 116.3° | 119.9° |
| C09 | C10 | C11 | H10 | 77.9° | 168.8° |
| C09 | C10 | C11 | H11 | 163.4° | 70.5° |
| H1 | C10 | C09 | H8 | 78.5° | 170.3° |
| H1 | C10 | C09 | H9 | 39.1° | 69.8° |
| H1 | C10 | C11 | H10 | 42.9° | 48.8° |
| H1 | C10 | C11 | H11 | 75.8° | 169.5° |
| H2 | C10 | C09 | H8 | 39.9° | 69.8° |
| H2 | C10 | C09 | H9 | 157.5° | 50.1° |
| H2 | C10 | C11 | H10 | 161.3° | 71.2° |
| H2 | C10 | C11 | H11 | 42.6° | 49.5° |
| H3 | C13 | C14 | H12 | 0.1° | 130.8° |
| H3 | C13 | C14 | H13 | 127.3° | 0.2° |
| H4 | C17 | C16 | H14 | 0.2° | 0.0° |
| H4 | C17 | C18 | H15 | 0.1° | 0.0° |
| H6 | C08 | C09 | H8 | 15.7° | 170.2° |
| H6 | C08 | C09 | H9 | 133.3° | 50.3° |
| H7 | C08 | C09 | H8 | 102.4° | 49.7° |
| H7 | C08 | C09 | H9 | 15.1° | 70.2° |
| H15 | C18 | C19 | H16 | 0.2° | 0.1° |
