1GA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | N09 | sing | 1.49Å | 1.40Å | |
| C11 | C12 | doub | 1.31Å | 1.32Å | |
| N09 | C08 | sing | 1.41Å | 1.37Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C02 | sing | 1.52Å | 1.51Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.30Å | 1.34Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C05 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.52Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.07Å | 1.08Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| N09 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C11 | C10 | 119.7° | 119.3° |
| C15 | C11 | C12 | 118.5° | 118.9° |
| C11 | C15 | H21 | 109.5° | 109.5° |
| C11 | C15 | H22 | 109.5° | 109.4° |
| C11 | C15 | H23 | 109.5° | 109.5° |
| C11 | C10 | N09 | 110.3° | 109.3° |
| C10 | C11 | C12 | 120.6° | 121.8° |
| C11 | C10 | H12 | 109.2° | 109.5° |
| C11 | C10 | H13 | 109.3° | 109.4° |
| C10 | N09 | C08 | 136.6° | 112.7° |
| C10 | N09 | H11 | 102.3° | 123.6° |
| N09 | C10 | H12 | 109.3° | 109.6° |
| N09 | C10 | H13 | 109.3° | 109.5° |
| C11 | C12 | C13 | 118.2° | 119.9° |
| C11 | C12 | H15 | 120.9° | 119.8° |
| N09 | C08 | C07 | 118.1° | 122.0° |
| N09 | C08 | C16 | 117.6° | 117.7° |
| C08 | N09 | H11 | 102.3° | 123.6° |
| C08 | C07 | C06 | 119.9° | 120.0° |
| C07 | C08 | C16 | 119.7° | 119.4° |
| C08 | C07 | H10 | 120.1° | 120.0° |
| C07 | C06 | C05 | 120.1° | 119.4° |
| C07 | C06 | H9 | 119.9° | 120.3° |
| C06 | C07 | H10 | 120.1° | 120.0° |
| C08 | C16 | C17 | 119.7° | 119.2° |
| C08 | C16 | H24 | 120.2° | 120.4° |
| C12 | C13 | C14 | 109.2° | 111.6° |
| C13 | C12 | H15 | 120.9° | 120.2° |
| C12 | C13 | H17 | 109.5° | 109.0° |
| C12 | C13 | H18 | 109.5° | 109.1° |
| C13 | C14 | C02 | 117.6° | 108.3° |
| C14 | C13 | H17 | 109.5° | 109.1° |
| C14 | C13 | H18 | 109.6° | 109.0° |
| C13 | C14 | H19 | 107.4° | 109.8° |
| C13 | C14 | H20 | 107.4° | 109.7° |
| C14 | C02 | C03 | 119.9° | 119.5° |
| C14 | C02 | C01 | 119.0° | 117.8° |
| C02 | C14 | H19 | 107.4° | 109.7° |
| C02 | C14 | H20 | 107.4° | 109.7° |
| C06 | C05 | C17 | 119.5° | 119.5° |
| C06 | C05 | C04 | 117.7° | 122.7° |
| C05 | C06 | H9 | 119.9° | 120.3° |
| C16 | C17 | C05 | 119.8° | 120.5° |
| C17 | C16 | H24 | 120.1° | 120.4° |
| C16 | C17 | H25 | 120.1° | 119.8° |
| C02 | C03 | C04 | 120.0° | 118.8° |
| C03 | C02 | C01 | 119.4° | 122.3° |
| C02 | C03 | H5 | 120.0° | 121.9° |
| C03 | C04 | C05 | 107.7° | 100.2° |
| C04 | C03 | H5 | 120.0° | 119.3° |
| C03 | C04 | H7 | 109.9° | 111.3° |
| C03 | C04 | H8 | 109.9° | 111.3° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C17 | C05 | C04 | 118.4° | 117.4° |
| C05 | C17 | H25 | 120.1° | 119.8° |
| C05 | C04 | H7 | 109.9° | 111.3° |
| C05 | C04 | H8 | 109.9° | 111.3° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H7 | C04 | H8 | 109.5° | 111.1° |
| H12 | C10 | H13 | 109.5° | 109.6° |
| H17 | C13 | H18 | 109.5° | 109.0° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H21 | C15 | H23 | 109.5° | 109.5° |
| H22 | C15 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C11 | C10 | C12 | 166.9° | 179.9° |
| C15 | C11 | C10 | N09 | 95.7° | 76.5° |
| C15 | C11 | C12 | C13 | 17.0° | 1.3° |
| C15 | C11 | C10 | H12 | 144.2° | 43.5° |
| C15 | C11 | C10 | H13 | 24.4° | 163.6° |
| C15 | C11 | C12 | H15 | 163.0° | 178.9° |
| C11 | C15 | H21 | H22 | 120.0° | 119.9° |
| C11 | C15 | H21 | H23 | 120.0° | 120.1° |
| C11 | C15 | H22 | H23 | 120.0° | 120.0° |
| C11 | C10 | N09 | H12 | 120.1° | 119.9° |
| C11 | C10 | N09 | H13 | 120.1° | 119.8° |
| C11 | C10 | N09 | C08 | 43.9° | 55.7° |
| C10 | C11 | C12 | C13 | 175.9° | 178.6° |
| C11 | C10 | N09 | H11 | 167.2° | 124.4° |
| C11 | C10 | H12 | H13 | 119.6° | 120.0° |
| C10 | C11 | C12 | H15 | 4.1° | 1.2° |
| C10 | C11 | C15 | H21 | 180.0° | 5.1° |
| C10 | C11 | C15 | H22 | 60.0° | 125.1° |
| C10 | C11 | C15 | H23 | 60.0° | 114.9° |
| N09 | C10 | C11 | C12 | 97.4° | 103.6° |
| C10 | N09 | C08 | H11 | 123.3° | 179.9° |
| C10 | N09 | C08 | C07 | 111.4° | 126.2° |
| C10 | N09 | C08 | C16 | 44.7° | 43.3° |
| N09 | C10 | H12 | H13 | 119.7° | 120.2° |
| C11 | C12 | C13 | H15 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 65.6° | 152.7° |
| C12 | C11 | C10 | H12 | 22.7° | 136.4° |
| C12 | C11 | C10 | H13 | 142.4° | 16.3° |
| C11 | C12 | C13 | H17 | 54.3° | 32.1° |
| C11 | C12 | C13 | H18 | 174.4° | 86.9° |
| C12 | C11 | C15 | H21 | 12.9° | 174.8° |
| C12 | C11 | C15 | H22 | 132.9° | 54.8° |
| C12 | C11 | C15 | H23 | 107.2° | 65.2° |
| N09 | C08 | C07 | C16 | 155.5° | 169.4° |
| N09 | C08 | C07 | C06 | 148.5° | 158.1° |
| N09 | C08 | C16 | C17 | 148.5° | 156.9° |
| N09 | C08 | C07 | H10 | 31.5° | 21.9° |
| C08 | N09 | C10 | H12 | 76.2° | 175.6° |
| C08 | N09 | C10 | H13 | 164.0° | 64.2° |
| N09 | C08 | C16 | H24 | 31.6° | 23.1° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 2.1° | 1.3° |
| C07 | C08 | C16 | C17 | 7.2° | 12.9° |
| C08 | C07 | C06 | H9 | 178.0° | 178.7° |
| C07 | C08 | N09 | H11 | 125.4° | 53.9° |
| C07 | C08 | C16 | H24 | 172.8° | 167.1° |
| C06 | C07 | C08 | C16 | 7.0° | 11.3° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C07 | C06 | C05 | C17 | 10.9° | 12.1° |
| C07 | C06 | C05 | C04 | 145.1° | 160.5° |
| C08 | C16 | C17 | H24 | 180.0° | 180.0° |
| C08 | C16 | C17 | C05 | 1.6° | 2.0° |
| C16 | C08 | C07 | H10 | 173.0° | 168.7° |
| C16 | C08 | N09 | H11 | 78.6° | 136.6° |
| C08 | C16 | C17 | H25 | 178.4° | 178.0° |
| C12 | C13 | C14 | H17 | 120.0° | 120.6° |
| C12 | C13 | C14 | H18 | 119.9° | 120.5° |
| C12 | C13 | C14 | C02 | 80.1° | 72.0° |
| C12 | C13 | H17 | H18 | 120.1° | 119.0° |
| C12 | C13 | C14 | H19 | 41.1° | 47.8° |
| C12 | C13 | C14 | H20 | 158.7° | 168.3° |
| C13 | C14 | C02 | H19 | 121.2° | 119.8° |
| C13 | C14 | C02 | H20 | 121.2° | 119.7° |
| C13 | C14 | C02 | C03 | 156.3° | 130.7° |
| C13 | C14 | C02 | C01 | 38.7° | 41.5° |
| C14 | C13 | C12 | H15 | 114.4° | 27.5° |
| C14 | C13 | H17 | H18 | 120.1° | 118.9° |
| C13 | C14 | H19 | H20 | 116.3° | 120.6° |
| C14 | C02 | C03 | C01 | 165.0° | 171.9° |
| C14 | C02 | C03 | C04 | 135.9° | 159.5° |
| C14 | C02 | C01 | H1 | 180.0° | 172.1° |
| C14 | C02 | C01 | H2 | 60.0° | 52.0° |
| C14 | C02 | C01 | H3 | 60.0° | 67.9° |
| C14 | C02 | C03 | H5 | 44.1° | 20.6° |
| C02 | C14 | C13 | H17 | 159.9° | 48.5° |
| C02 | C14 | C13 | H18 | 39.9° | 167.5° |
| C02 | C14 | H19 | H20 | 116.3° | 120.5° |
| C06 | C05 | C17 | C16 | 10.6° | 10.5° |
| C06 | C05 | C04 | C03 | 61.5° | 119.8° |
| C06 | C05 | C17 | C04 | 155.9° | 173.0° |
| C06 | C05 | C04 | H7 | 58.2° | 2.0° |
| C06 | C05 | C04 | H8 | 178.7° | 122.5° |
| C05 | C06 | C07 | H10 | 177.9° | 178.7° |
| C06 | C05 | C17 | H25 | 169.4° | 169.4° |
| C16 | C17 | C05 | H25 | 180.0° | 179.9° |
| C16 | C17 | C05 | C04 | 145.2° | 162.5° |
| C02 | C03 | C04 | H5 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 74.1° | 66.8° |
| C03 | C02 | C01 | H1 | 14.9° | 0.0° |
| C03 | C02 | C01 | H2 | 105.1° | 120.0° |
| C03 | C02 | C01 | H3 | 134.9° | 120.1° |
| C02 | C03 | C04 | H7 | 166.1° | 50.9° |
| C02 | C03 | C04 | H8 | 45.6° | 175.4° |
| C03 | C02 | C14 | H19 | 35.1° | 10.9° |
| C03 | C02 | C14 | H20 | 82.5° | 109.6° |
| C04 | C03 | C02 | C01 | 59.1° | 12.4° |
| C03 | C04 | C05 | C17 | 94.8° | 53.0° |
| C03 | C04 | C05 | H7 | 119.7° | 117.7° |
| C03 | C04 | C05 | H8 | 119.7° | 117.7° |
| C03 | C04 | H7 | H8 | 120.8° | 124.6° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H5 | 120.9° | 167.5° |
| C01 | C02 | C14 | H19 | 159.9° | 161.4° |
| C01 | C02 | C14 | H20 | 82.5° | 78.1° |
| C17 | C05 | C04 | H7 | 145.4° | 170.8° |
| C17 | C05 | C04 | H8 | 24.9° | 64.7° |
| C17 | C05 | C06 | H9 | 169.1° | 167.9° |
| C05 | C17 | C16 | H24 | 178.4° | 177.9° |
| C05 | C04 | C03 | H5 | 105.9° | 113.3° |
| C05 | C04 | H7 | H8 | 120.8° | 124.6° |
| C04 | C05 | C06 | H9 | 34.8° | 19.5° |
| C04 | C05 | C17 | H25 | 34.7° | 17.6° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C03 | C04 | H7 | 13.9° | 129.0° |
| H5 | C03 | C04 | H8 | 134.4° | 4.4° |
| H9 | C06 | C07 | H10 | 2.0° | 1.3° |
| H11 | N09 | C10 | H12 | 47.1° | 4.5° |
| H11 | N09 | C10 | H13 | 72.7° | 115.7° |
| H15 | C12 | C13 | H17 | 125.7° | 148.1° |
| H15 | C12 | C13 | H18 | 5.6° | 92.9° |
| H17 | C13 | C14 | H19 | 78.9° | 168.3° |
| H17 | C13 | C14 | H20 | 38.7° | 71.1° |
| H18 | C13 | C14 | H19 | 161.0° | 72.8° |
| H18 | C13 | C14 | H20 | 81.3° | 47.8° |
| H21 | C15 | H22 | H23 | 120.0° | 120.0° |
| H24 | C16 | C17 | H25 | 1.6° | 2.0° |
