GJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.52Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.56Å | |
| C17 | C16 | sing | 1.50Å | 1.56Å | |
| C20 | O21 | doub | 1.21Å | 1.21Å | |
| C20 | C22 | sing | 1.47Å | 1.54Å | |
| C16 | C22 | sing | 1.48Å | 1.42Å | Aromatic |
| C16 | C04 | doub | 1.34Å | 1.41Å | Aromatic |
| C22 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.47Å | |
| C04 | N03 | sing | 1.38Å | 1.34Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.58Å | |
| C02 | N03 | sing | 1.35Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.35Å | 1.42Å | Aromatic |
| C06 | S07 | sing | 1.76Å | 1.60Å | Aromatic |
| C05 | N09 | sing | 1.33Å | 1.45Å | Aromatic |
| C12 | N13 | sing | 1.47Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| S07 | C08 | sing | 1.76Å | 1.62Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| N09 | C08 | doub | 1.30Å | 1.38Å | Aromatic |
| C08 | N10 | sing | 1.38Å | 1.46Å | |
| C11 | N10 | sing | 1.47Å | 1.51Å | |
| N10 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N03 | H19 | sing | 0.97Å | 1.00Å | |
| N13 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 113.9° | 109.0° |
| C19 | C18 | C17 | 112.6° | 111.2° |
| C19 | C18 | H15 | 108.7° | 109.2° |
| C19 | C18 | H16 | 108.7° | 109.1° |
| C18 | C19 | H17 | 108.3° | 109.5° |
| C18 | C19 | H18 | 108.4° | 109.5° |
| C19 | C20 | O21 | 120.6° | 122.6° |
| C19 | C20 | C22 | 119.6° | 114.7° |
| C20 | C19 | H17 | 108.4° | 109.6° |
| C20 | C19 | H18 | 108.3° | 109.6° |
| C18 | C17 | C16 | 111.5° | 108.9° |
| C18 | C17 | H13 | 109.0° | 109.6° |
| C18 | C17 | H14 | 109.0° | 109.7° |
| C17 | C18 | H15 | 108.7° | 109.1° |
| C17 | C18 | H16 | 108.7° | 109.1° |
| C17 | C16 | C22 | 120.3° | 122.3° |
| C17 | C16 | C04 | 133.3° | 131.5° |
| C16 | C17 | H13 | 109.0° | 109.6° |
| C16 | C17 | H14 | 108.9° | 109.6° |
| O21 | C20 | C22 | 119.8° | 122.7° |
| C20 | C22 | C16 | 119.6° | 120.6° |
| C20 | C22 | C02 | 132.7° | 132.7° |
| C22 | C16 | C04 | 106.4° | 106.2° |
| C16 | C22 | C02 | 107.8° | 106.7° |
| C16 | C04 | C05 | 128.6° | 125.6° |
| C16 | C04 | N03 | 108.2° | 108.6° |
| C22 | C02 | C01 | 128.1° | 125.9° |
| C22 | C02 | N03 | 107.0° | 108.1° |
| C05 | C04 | N03 | 123.2° | 125.7° |
| C04 | C05 | C06 | 128.2° | 122.3° |
| C04 | C05 | N09 | 120.9° | 122.4° |
| C04 | N03 | C02 | 110.6° | 110.4° |
| C04 | N03 | H19 | 124.7° | 124.8° |
| C01 | C02 | N03 | 124.9° | 126.0° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | N03 | H19 | 124.7° | 124.7° |
| C05 | C06 | S07 | 109.0° | 108.3° |
| C06 | C05 | N09 | 110.9° | 115.3° |
| C05 | C06 | H12 | 125.5° | 125.9° |
| C06 | S07 | C08 | 99.1° | 90.1° |
| S07 | C06 | H12 | 125.5° | 125.8° |
| C05 | N09 | C08 | 110.8° | 116.9° |
| N13 | C12 | C11 | 112.1° | 109.4° |
| C12 | N13 | C14 | 118.2° | 110.9° |
| N13 | C12 | H3 | 108.8° | 109.5° |
| N13 | C12 | H4 | 108.8° | 109.5° |
| C12 | N13 | H20 | 107.3° | 111.0° |
| C12 | C11 | N10 | 107.8° | 109.4° |
| C12 | C11 | H1 | 109.9° | 109.5° |
| C12 | C11 | H2 | 109.9° | 109.5° |
| C11 | C12 | H3 | 108.8° | 109.5° |
| C11 | C12 | H4 | 108.8° | 109.5° |
| S07 | C08 | N09 | 110.2° | 109.5° |
| S07 | C08 | N10 | 128.1° | 125.3° |
| N13 | C14 | C15 | 118.6° | 109.4° |
| N13 | C14 | H5 | 107.1° | 109.4° |
| N13 | C14 | H6 | 107.2° | 109.5° |
| C14 | N13 | H20 | 107.2° | 110.9° |
| N09 | C08 | N10 | 121.6° | 125.3° |
| C08 | N10 | C11 | 121.1° | 111.0° |
| C08 | N10 | C15 | 126.7° | 111.0° |
| C11 | N10 | C15 | 112.2° | 110.9° |
| N10 | C11 | H1 | 109.9° | 109.5° |
| N10 | C11 | H2 | 109.9° | 109.4° |
| N10 | C15 | C14 | 113.0° | 109.4° |
| N10 | C15 | H7 | 108.6° | 109.4° |
| N10 | C15 | H8 | 108.6° | 109.5° |
| C15 | C14 | H5 | 107.2° | 109.5° |
| C15 | C14 | H6 | 107.1° | 109.5° |
| C14 | C15 | H7 | 108.6° | 109.5° |
| C14 | C15 | H8 | 108.6° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.6° |
| H15 | C18 | H16 | 109.5° | 109.1° |
| H17 | C19 | H18 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H17 | 120.7° | 119.8° |
| C18 | C19 | C20 | H18 | 120.7° | 119.9° |
| C19 | C18 | C17 | H15 | 120.5° | 120.5° |
| C19 | C18 | C17 | H16 | 120.5° | 120.4° |
| C19 | C18 | C17 | C16 | 50.4° | 53.2° |
| C18 | C19 | C20 | O21 | 151.8° | 136.0° |
| C18 | C19 | C20 | C22 | 28.5° | 44.0° |
| C19 | C18 | C17 | H13 | 170.8° | 66.6° |
| C19 | C18 | C17 | H14 | 69.8° | 173.1° |
| C19 | C18 | H15 | H16 | 118.6° | 119.1° |
| C18 | C19 | H17 | H18 | 118.0° | 120.2° |
| C20 | C19 | C18 | C17 | 53.3° | 67.2° |
| C19 | C20 | O21 | C22 | 179.7° | 180.0° |
| C19 | C20 | C22 | C16 | 1.4° | 11.7° |
| C19 | C20 | C22 | C02 | 178.4° | 168.0° |
| C20 | C19 | C18 | H15 | 67.2° | 172.4° |
| C20 | C19 | C18 | H16 | 173.8° | 53.2° |
| C20 | C19 | H17 | H18 | 118.0° | 120.3° |
| C18 | C17 | C16 | H13 | 120.3° | 119.8° |
| C18 | C17 | C16 | H14 | 120.3° | 120.0° |
| C18 | C17 | C16 | C22 | 24.0° | 19.8° |
| C18 | C17 | C16 | C04 | 155.8° | 160.0° |
| C18 | C17 | H13 | H14 | 119.1° | 120.4° |
| C17 | C18 | H15 | H16 | 118.6° | 119.2° |
| C17 | C18 | C19 | H17 | 67.4° | 52.6° |
| C17 | C18 | C19 | H18 | 174.0° | 172.9° |
| C17 | C16 | C22 | C20 | 0.0° | 0.8° |
| C17 | C16 | C22 | C04 | 179.9° | 179.8° |
| C17 | C16 | C22 | C02 | 179.9° | 179.5° |
| C17 | C16 | C04 | C05 | 0.2° | 0.5° |
| C17 | C16 | C04 | N03 | 179.9° | 179.6° |
| C16 | C17 | H13 | H14 | 119.1° | 120.2° |
| C16 | C17 | C18 | H15 | 70.0° | 173.7° |
| C16 | C17 | C18 | H16 | 170.9° | 67.1° |
| O21 | C20 | C22 | C16 | 178.8° | 168.3° |
| O21 | C20 | C22 | C02 | 1.3° | 12.0° |
| O21 | C20 | C19 | H17 | 87.5° | 104.2° |
| O21 | C20 | C19 | H18 | 31.1° | 16.1° |
| C20 | C22 | C16 | C02 | 179.9° | 179.8° |
| C20 | C22 | C16 | C04 | 179.9° | 179.4° |
| C20 | C22 | C02 | C01 | 0.2° | 0.4° |
| C20 | C22 | C02 | N03 | 179.9° | 179.3° |
| C22 | C20 | C19 | H17 | 92.2° | 75.8° |
| C22 | C20 | C19 | H18 | 149.1° | 163.9° |
| C22 | C16 | C04 | C05 | 179.9° | 179.7° |
| C22 | C16 | C04 | N03 | 0.2° | 0.2° |
| C16 | C22 | C02 | C01 | 179.9° | 179.9° |
| C16 | C22 | C02 | N03 | 0.1° | 0.4° |
| C22 | C16 | C17 | H13 | 144.3° | 100.1° |
| C22 | C16 | C17 | H14 | 96.2° | 139.7° |
| C04 | C16 | C22 | C02 | 0.2° | 0.4° |
| C16 | C04 | C05 | N03 | 179.7° | 179.9° |
| C16 | C04 | N03 | C02 | 0.2° | 0.1° |
| C16 | C04 | C05 | C06 | 23.5° | 155.2° |
| C16 | C04 | C05 | N09 | 157.7° | 25.1° |
| C04 | C16 | C17 | H13 | 35.5° | 80.2° |
| C04 | C16 | C17 | H14 | 83.9° | 40.1° |
| C16 | C04 | N03 | H19 | 179.8° | 179.9° |
| C22 | C02 | N03 | C04 | 0.1° | 0.3° |
| C22 | C02 | C01 | N03 | 179.8° | 179.7° |
| C22 | C02 | C01 | H9 | 89.9° | 89.7° |
| C22 | C02 | C01 | H10 | 150.1° | 30.3° |
| C22 | C02 | C01 | H11 | 30.1° | 150.3° |
| C22 | C02 | N03 | H19 | 179.9° | 179.6° |
| C05 | C04 | N03 | C02 | 179.9° | 180.0° |
| C04 | C05 | C06 | N09 | 178.9° | 179.7° |
| C04 | C05 | C06 | S07 | 179.5° | 180.0° |
| C04 | C05 | N09 | C08 | 178.9° | 180.0° |
| C04 | C05 | C06 | H12 | 0.5° | 0.1° |
| C05 | C04 | N03 | H19 | 0.1° | 0.0° |
| C04 | N03 | C02 | C01 | 179.8° | 180.0° |
| C04 | N03 | C02 | H19 | 180.0° | 180.0° |
| N03 | C04 | C05 | C06 | 156.8° | 24.7° |
| N03 | C04 | C05 | N09 | 22.0° | 155.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | N03 | H19 | 0.3° | 0.1° |
| N03 | C02 | C01 | H9 | 89.9° | 90.0° |
| N03 | C02 | C01 | H10 | 30.1° | 150.0° |
| N03 | C02 | C01 | H11 | 150.1° | 30.0° |
| C05 | C06 | S07 | H12 | 180.0° | 179.9° |
| C05 | C06 | S07 | C08 | 1.0° | 0.2° |
| C06 | C05 | N09 | C08 | 0.2° | 0.3° |
| S07 | C06 | C05 | N09 | 0.6° | 0.3° |
| C06 | S07 | C08 | N09 | 1.1° | 0.1° |
| C06 | S07 | C08 | N10 | 178.6° | 179.9° |
| C05 | N09 | C08 | S07 | 0.9° | 0.1° |
| C05 | N09 | C08 | N10 | 178.5° | 180.0° |
| N09 | C05 | C06 | H12 | 179.4° | 179.8° |
| N13 | C12 | C11 | H3 | 120.4° | 120.0° |
| N13 | C12 | C11 | H4 | 120.4° | 120.0° |
| C12 | N13 | C14 | H20 | 121.2° | 123.9° |
| N13 | C12 | C11 | N10 | 61.3° | 58.4° |
| C12 | N13 | C14 | C15 | 25.9° | 59.3° |
| N13 | C12 | C11 | H1 | 58.4° | 178.4° |
| N13 | C12 | C11 | H2 | 178.9° | 61.5° |
| N13 | C12 | H3 | H4 | 118.8° | 120.1° |
| C12 | N13 | C14 | H5 | 147.2° | 60.6° |
| C12 | N13 | C14 | H6 | 95.4° | 179.4° |
| C11 | C12 | N13 | C14 | 17.2° | 59.3° |
| C12 | C11 | N10 | C08 | 115.5° | 176.8° |
| C12 | C11 | N10 | H1 | 119.8° | 120.0° |
| C12 | C11 | N10 | H2 | 119.7° | 119.9° |
| C12 | C11 | N10 | C15 | 62.2° | 59.3° |
| C12 | C11 | H1 | H2 | 120.7° | 120.1° |
| C11 | C12 | H3 | H4 | 118.8° | 120.0° |
| C11 | C12 | N13 | H20 | 138.4° | 64.5° |
| S07 | C08 | N09 | N10 | 177.6° | 179.9° |
| S07 | C08 | N10 | C11 | 168.4° | 0.1° |
| S07 | C08 | N10 | C15 | 8.9° | 124.0° |
| C08 | S07 | C06 | H12 | 179.0° | 179.9° |
| N13 | C14 | C15 | N10 | 24.0° | 58.4° |
| N13 | C14 | C15 | H5 | 121.3° | 119.9° |
| N13 | C14 | C15 | H6 | 121.3° | 120.0° |
| C14 | N13 | C12 | H3 | 137.6° | 179.3° |
| C14 | N13 | C12 | H4 | 103.2° | 60.7° |
| N13 | C14 | H5 | H6 | 115.9° | 120.0° |
| N13 | C14 | C15 | H7 | 144.5° | 61.5° |
| N13 | C14 | C15 | H8 | 96.5° | 178.4° |
| N09 | C08 | N10 | C11 | 8.8° | 180.0° |
| N09 | C08 | N10 | C15 | 173.9° | 56.1° |
| C08 | N10 | C11 | C15 | 177.7° | 123.9° |
| C08 | N10 | C15 | C14 | 157.1° | 176.8° |
| C08 | N10 | C11 | H1 | 124.7° | 56.8° |
| C08 | N10 | C11 | H2 | 4.2° | 63.2° |
| C08 | N10 | C15 | H7 | 82.4° | 63.2° |
| C08 | N10 | C15 | H8 | 36.5° | 56.8° |
| C11 | N10 | C15 | C14 | 20.4° | 59.3° |
| N10 | C11 | H1 | H2 | 120.7° | 120.0° |
| N10 | C11 | C12 | H3 | 178.3° | 178.4° |
| N10 | C11 | C12 | H4 | 59.0° | 61.6° |
| C11 | N10 | C15 | H7 | 100.1° | 60.7° |
| C11 | N10 | C15 | H8 | 141.0° | 179.3° |
| N10 | C15 | C14 | H7 | 120.5° | 119.9° |
| N10 | C15 | C14 | H8 | 120.5° | 120.0° |
| C15 | N10 | C11 | H1 | 57.6° | 179.3° |
| C15 | N10 | C11 | H2 | 178.1° | 60.7° |
| N10 | C15 | C14 | H5 | 145.3° | 61.5° |
| N10 | C15 | C14 | H6 | 97.3° | 178.4° |
| N10 | C15 | H7 | H8 | 118.4° | 120.1° |
| C15 | C14 | H5 | H6 | 115.8° | 120.1° |
| C14 | C15 | H7 | H8 | 118.4° | 120.1° |
| C15 | C14 | N13 | H20 | 95.4° | 64.6° |
| H1 | C11 | C12 | H3 | 62.0° | 61.7° |
| H1 | C11 | C12 | H4 | 178.8° | 58.4° |
| H2 | C11 | C12 | H3 | 58.5° | 58.5° |
| H2 | C11 | C12 | H4 | 60.7° | 178.5° |
| H3 | C12 | N13 | H20 | 101.2° | 55.4° |
| H4 | C12 | N13 | H20 | 18.1° | 175.5° |
| H5 | C14 | C15 | H7 | 94.2° | 178.6° |
| H5 | C14 | C15 | H8 | 24.8° | 58.5° |
| H5 | C14 | N13 | H20 | 25.9° | 175.5° |
| H6 | C14 | C15 | H7 | 23.2° | 58.5° |
| H6 | C14 | C15 | H8 | 142.2° | 61.6° |
| H6 | C14 | N13 | H20 | 143.3° | 55.5° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H13 | C17 | C18 | H15 | 50.3° | 53.9° |
| H13 | C17 | C18 | H16 | 68.8° | 173.1° |
| H14 | C17 | C18 | H15 | 169.7° | 66.4° |
| H14 | C17 | C18 | H16 | 50.6° | 52.7° |
| H15 | C18 | C19 | H17 | 172.1° | 67.8° |
| H15 | C18 | C19 | H18 | 53.5° | 52.5° |
| H16 | C18 | C19 | H17 | 53.1° | 173.0° |
| H16 | C18 | C19 | H18 | 65.6° | 66.7° |
