GIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | O10 | doub | 1.21Å | 1.17Å | |
| C09 | C08 | sing | 1.46Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.58Å | |
| C02 | C03 | sing | 1.51Å | 1.57Å | |
| C08 | C03 | sing | 1.47Å | 1.40Å | Aromatic |
| C08 | C06 | doub | 1.38Å | 1.44Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.56Å | |
| C06 | N05 | sing | 1.35Å | 1.31Å | Aromatic |
| C04 | C12 | sing | 1.48Å | 1.56Å | |
| C04 | N05 | sing | 1.37Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | N17 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | doub | 1.35Å | 1.43Å | Aromatic |
| C12 | N16 | sing | 1.33Å | 1.47Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.64Å | Aromatic |
| N16 | C15 | doub | 1.30Å | 1.42Å | Aromatic |
| C21 | N20 | sing | 1.47Å | 1.43Å | |
| C15 | S14 | sing | 1.76Å | 1.63Å | Aromatic |
| C15 | N17 | sing | 1.39Å | 1.50Å | |
| N17 | C18 | sing | 1.47Å | 1.51Å | |
| N20 | C19 | sing | 1.47Å | 1.40Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | 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 | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| N05 | H21 | sing | 0.97Å | 1.00Å | |
| N20 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C09 | O10 | 118.5° | 120.0° |
| C11 | C09 | C08 | 122.1° | 120.0° |
| C09 | C11 | H2 | 109.5° | 109.5° |
| C09 | C11 | H3 | 109.5° | 109.5° |
| C09 | C11 | H4 | 109.5° | 109.5° |
| O10 | C09 | C08 | 119.5° | 120.0° |
| C09 | C08 | C03 | 130.0° | 127.0° |
| C09 | C08 | C06 | 122.6° | 127.0° |
| C01 | C02 | C03 | 112.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 108.7° | 109.5° |
| C01 | C02 | H13 | 108.7° | 109.5° |
| C02 | C03 | C08 | 128.6° | 126.8° |
| C02 | C03 | C04 | 124.9° | 126.8° |
| C03 | C02 | H12 | 108.7° | 109.5° |
| C03 | C02 | H13 | 108.7° | 109.5° |
| C03 | C08 | C06 | 107.4° | 106.1° |
| C08 | C03 | C04 | 106.5° | 106.3° |
| C08 | C06 | C07 | 128.1° | 125.7° |
| C08 | C06 | N05 | 107.6° | 108.5° |
| C03 | C04 | C12 | 130.2° | 125.6° |
| C03 | C04 | N05 | 107.8° | 108.8° |
| C07 | C06 | N05 | 124.3° | 125.8° |
| C06 | C07 | H14 | 109.5° | 109.4° |
| C06 | C07 | H15 | 109.4° | 109.5° |
| C06 | C07 | H16 | 109.5° | 109.5° |
| C06 | N05 | C04 | 110.7° | 110.3° |
| C06 | N05 | H21 | 124.6° | 124.8° |
| C12 | C04 | N05 | 122.0° | 125.6° |
| C04 | C12 | C13 | 126.5° | 122.4° |
| C04 | C12 | N16 | 122.8° | 122.3° |
| C04 | N05 | H21 | 124.7° | 124.9° |
| C21 | C22 | N17 | 118.6° | 109.4° |
| C22 | C21 | N20 | 114.9° | 109.4° |
| C22 | C21 | H17 | 108.1° | 109.5° |
| C22 | C21 | H18 | 108.1° | 109.5° |
| C21 | C22 | H19 | 107.2° | 109.5° |
| C21 | C22 | H20 | 107.2° | 109.5° |
| C22 | N17 | C15 | 120.9° | 111.0° |
| C22 | N17 | C18 | 116.2° | 110.9° |
| N17 | C22 | H19 | 107.1° | 109.5° |
| N17 | C22 | H20 | 107.2° | 109.4° |
| C13 | C12 | N16 | 110.6° | 115.3° |
| C12 | C13 | S14 | 109.2° | 108.3° |
| C12 | C13 | H1 | 125.4° | 125.9° |
| C12 | N16 | C15 | 111.2° | 116.8° |
| C13 | S14 | C15 | 99.4° | 90.1° |
| S14 | C13 | H1 | 125.4° | 125.8° |
| N16 | C15 | S14 | 109.7° | 109.5° |
| N16 | C15 | N17 | 125.4° | 125.2° |
| C21 | N20 | C19 | 110.8° | 110.9° |
| N20 | C21 | H17 | 108.1° | 109.5° |
| N20 | C21 | H18 | 108.1° | 109.5° |
| C21 | N20 | H22 | 109.1° | 111.0° |
| S14 | C15 | N17 | 124.9° | 125.3° |
| C15 | N17 | C18 | 122.8° | 111.0° |
| N17 | C18 | C19 | 114.9° | 109.4° |
| N17 | C18 | H7 | 108.1° | 109.5° |
| N17 | C18 | H8 | 108.1° | 109.5° |
| N20 | C19 | C18 | 110.2° | 109.4° |
| N20 | C19 | H5 | 109.3° | 109.5° |
| N20 | C19 | H6 | 109.3° | 109.5° |
| C19 | N20 | H22 | 109.1° | 111.0° |
| C18 | C19 | H5 | 109.3° | 109.5° |
| C18 | C19 | H6 | 109.3° | 109.5° |
| C19 | C18 | H7 | 108.1° | 109.5° |
| C19 | C18 | H8 | 108.1° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H2 | C11 | H4 | 109.5° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H12 | C02 | H13 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H14 | C07 | H16 | 109.5° | 109.5° |
| H15 | C07 | H16 | 109.5° | 109.4° |
| H17 | C21 | H18 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C09 | O10 | C08 | 178.3° | 179.9° |
| C11 | C09 | C08 | C03 | 27.2° | 85.6° |
| C11 | C09 | C08 | C06 | 151.9° | 94.4° |
| C09 | C11 | H2 | H3 | 120.0° | 120.0° |
| C09 | C11 | H2 | H4 | 120.0° | 120.0° |
| C09 | C11 | H3 | H4 | 120.0° | 120.1° |
| O10 | C09 | C08 | C03 | 154.6° | 94.4° |
| O10 | C09 | C08 | C06 | 26.3° | 85.7° |
| O10 | C09 | C11 | H2 | 0.0° | 85.1° |
| O10 | C09 | C11 | H3 | 120.0° | 155.0° |
| O10 | C09 | C11 | H4 | 120.0° | 34.9° |
| C09 | C08 | C03 | C02 | 0.7° | 0.0° |
| C09 | C08 | C03 | C06 | 179.2° | 180.0° |
| C09 | C08 | C03 | C04 | 179.6° | 179.8° |
| C09 | C08 | C06 | C07 | 0.3° | 0.2° |
| C09 | C08 | C06 | N05 | 179.3° | 179.8° |
| C08 | C09 | C11 | H2 | 178.2° | 95.0° |
| C08 | C09 | C11 | H3 | 58.2° | 25.0° |
| C08 | C09 | C11 | H4 | 61.8° | 145.0° |
| C01 | C02 | C03 | H12 | 120.4° | 120.0° |
| C01 | C02 | C03 | H13 | 120.4° | 120.0° |
| C01 | C02 | C03 | C08 | 73.0° | 90.3° |
| C01 | C02 | C03 | C04 | 106.6° | 90.0° |
| 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 | H12 | H13 | 118.6° | 120.0° |
| C02 | C03 | C08 | C04 | 179.7° | 179.7° |
| C02 | C03 | C08 | C06 | 179.9° | 179.9° |
| C02 | C03 | C04 | C12 | 0.0° | 0.0° |
| C02 | C03 | C04 | N05 | 179.7° | 180.0° |
| C03 | C02 | C01 | H9 | 180.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 180.0° |
| C03 | C02 | C01 | H11 | 60.0° | 60.0° |
| C03 | C02 | H12 | H13 | 118.7° | 120.0° |
| C03 | C08 | C06 | C07 | 179.6° | 179.9° |
| C03 | C08 | C06 | N05 | 0.1° | 0.1° |
| C08 | C03 | C04 | C12 | 179.7° | 179.8° |
| C08 | C03 | C04 | N05 | 0.7° | 0.2° |
| C08 | C03 | C02 | H12 | 166.6° | 149.7° |
| C08 | C03 | C02 | H13 | 47.4° | 29.7° |
| C06 | C08 | C03 | C04 | 0.4° | 0.2° |
| C08 | C06 | C07 | N05 | 179.6° | 180.0° |
| C08 | C06 | N05 | C04 | 0.3° | 0.0° |
| C08 | C06 | C07 | H14 | 90.2° | 84.7° |
| C08 | C06 | C07 | H15 | 149.8° | 35.3° |
| C08 | C06 | C07 | H16 | 29.8° | 155.3° |
| C08 | C06 | N05 | H21 | 179.6° | 179.9° |
| C03 | C04 | N05 | C06 | 0.6° | 0.1° |
| C03 | C04 | C12 | N05 | 179.6° | 180.0° |
| C03 | C04 | C12 | C13 | 36.0° | 154.9° |
| C03 | C04 | C12 | N16 | 146.4° | 25.0° |
| C04 | C03 | C02 | H12 | 13.8° | 30.0° |
| C04 | C03 | C02 | H13 | 133.0° | 150.0° |
| C03 | C04 | N05 | H21 | 179.3° | 180.0° |
| C07 | C06 | N05 | C04 | 180.0° | 180.0° |
| C06 | C07 | H14 | H15 | 120.0° | 120.0° |
| C06 | C07 | H14 | H16 | 120.0° | 120.0° |
| C06 | C07 | H15 | H16 | 120.0° | 120.0° |
| C07 | C06 | N05 | H21 | 0.0° | 0.2° |
| C06 | N05 | C04 | C12 | 179.7° | 179.9° |
| C06 | N05 | C04 | H21 | 180.0° | 179.9° |
| N05 | C06 | C07 | H14 | 90.2° | 95.3° |
| N05 | C06 | C07 | H15 | 29.8° | 144.6° |
| N05 | C06 | C07 | H16 | 149.8° | 24.7° |
| C04 | C12 | C13 | N16 | 177.8° | 179.9° |
| C04 | C12 | C13 | S14 | 178.9° | 180.0° |
| C04 | C12 | N16 | C15 | 179.0° | 180.0° |
| C04 | C12 | C13 | H1 | 1.1° | 0.2° |
| C12 | C04 | N05 | H21 | 0.4° | 0.0° |
| N05 | C04 | C12 | C13 | 144.3° | 25.1° |
| N05 | C04 | C12 | N16 | 33.2° | 155.0° |
| C21 | C22 | N17 | H19 | 121.3° | 120.0° |
| C21 | C22 | N17 | H20 | 121.3° | 119.9° |
| C22 | C21 | N20 | H17 | 120.8° | 120.0° |
| C22 | C21 | N20 | H18 | 120.8° | 119.9° |
| C21 | C22 | N17 | C15 | 175.4° | 176.8° |
| C21 | C22 | N17 | C18 | 3.1° | 59.3° |
| C22 | C21 | N20 | C19 | 51.5° | 59.3° |
| C22 | C21 | H17 | H18 | 117.5° | 120.0° |
| C21 | C22 | H19 | H20 | 115.9° | 120.1° |
| C22 | C21 | N20 | H22 | 68.7° | 64.6° |
| C22 | N17 | C15 | N16 | 55.8° | 180.0° |
| N17 | C22 | C21 | N20 | 14.9° | 58.3° |
| C22 | N17 | C15 | S14 | 123.0° | 0.1° |
| C22 | N17 | C15 | C18 | 178.3° | 123.8° |
| C22 | N17 | C18 | C19 | 13.3° | 59.3° |
| C22 | N17 | C18 | H7 | 134.1° | 60.7° |
| C22 | N17 | C18 | H8 | 107.5° | 179.3° |
| N17 | C22 | C21 | H17 | 135.7° | 178.4° |
| N17 | C22 | C21 | H18 | 105.9° | 61.6° |
| N17 | C22 | H19 | H20 | 115.9° | 120.0° |
| C12 | C13 | S14 | H1 | 180.0° | 179.8° |
| C13 | C12 | N16 | C15 | 1.1° | 0.0° |
| C12 | C13 | S14 | C15 | 0.7° | 0.0° |
| N16 | C12 | C13 | S14 | 1.1° | 0.0° |
| C12 | N16 | C15 | S14 | 0.6° | 0.0° |
| C12 | N16 | C15 | N17 | 178.3° | 180.0° |
| N16 | C12 | C13 | H1 | 178.9° | 179.8° |
| C13 | S14 | C15 | N16 | 0.0° | 0.0° |
| C13 | S14 | C15 | N17 | 179.0° | 179.9° |
| N16 | C15 | S14 | N17 | 179.0° | 179.9° |
| N16 | C15 | N17 | C18 | 125.9° | 56.2° |
| C21 | N20 | C19 | H22 | 120.2° | 123.9° |
| C21 | N20 | C19 | C18 | 68.9° | 59.4° |
| C21 | N20 | C19 | H5 | 171.0° | 60.6° |
| C21 | N20 | C19 | H6 | 51.3° | 179.3° |
| N20 | C21 | H17 | H18 | 117.5° | 120.1° |
| N20 | C21 | C22 | H19 | 136.2° | 178.3° |
| N20 | C21 | C22 | H20 | 106.4° | 61.6° |
| S14 | C15 | N17 | C18 | 55.3° | 123.7° |
| C15 | S14 | C13 | H1 | 179.3° | 179.8° |
| C15 | N17 | C18 | C19 | 168.3° | 176.8° |
| C15 | N17 | C18 | H7 | 47.5° | 63.2° |
| C15 | N17 | C18 | H8 | 70.9° | 56.9° |
| C15 | N17 | C22 | H19 | 63.3° | 56.8° |
| C15 | N17 | C22 | H20 | 54.0° | 63.2° |
| N17 | C18 | C19 | N20 | 49.1° | 58.4° |
| N17 | C18 | C19 | H7 | 120.8° | 120.0° |
| N17 | C18 | C19 | H8 | 120.8° | 120.0° |
| N17 | C18 | C19 | H5 | 169.2° | 61.6° |
| N17 | C18 | C19 | H6 | 71.0° | 178.4° |
| N17 | C18 | H7 | H8 | 117.5° | 120.1° |
| C18 | N17 | C22 | H19 | 118.2° | 179.3° |
| C18 | N17 | C22 | H20 | 124.4° | 60.6° |
| N20 | C19 | C18 | H5 | 120.1° | 120.0° |
| N20 | C19 | C18 | H6 | 120.1° | 120.0° |
| N20 | C19 | H5 | H6 | 119.7° | 120.1° |
| N20 | C19 | C18 | H7 | 169.9° | 61.5° |
| N20 | C19 | C18 | H8 | 71.7° | 178.4° |
| C19 | N20 | C21 | H17 | 172.3° | 179.4° |
| C19 | N20 | C21 | H18 | 69.3° | 60.6° |
| C18 | C19 | H5 | H6 | 119.6° | 120.0° |
| C19 | C18 | H7 | H8 | 117.6° | 120.0° |
| C18 | C19 | N20 | H22 | 51.4° | 64.5° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H5 | C19 | C18 | H7 | 70.0° | 178.5° |
| H5 | C19 | C18 | H8 | 48.4° | 58.4° |
| H5 | C19 | N20 | H22 | 68.8° | 175.5° |
| H6 | C19 | C18 | H7 | 49.8° | 58.4° |
| H6 | C19 | C18 | H8 | 168.2° | 61.6° |
| H6 | C19 | N20 | H22 | 171.5° | 55.4° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H9 | C01 | C02 | H12 | 59.6° | 180.0° |
| H9 | C01 | C02 | H13 | 59.6° | 60.0° |
| H10 | C01 | C02 | H12 | 60.4° | 60.0° |
| H10 | C01 | C02 | H13 | 179.6° | 60.0° |
| H11 | C01 | C02 | H12 | 179.6° | 60.0° |
| H11 | C01 | C02 | H13 | 60.4° | 180.0° |
| H14 | C07 | H15 | H16 | 120.0° | 120.0° |
| H17 | C21 | C22 | H19 | 103.0° | 61.6° |
| H17 | C21 | C22 | H20 | 14.4° | 58.5° |
| H17 | C21 | N20 | H22 | 52.1° | 55.4° |
| H18 | C21 | C22 | H19 | 15.4° | 58.4° |
| H18 | C21 | C22 | H20 | 132.8° | 178.5° |
| H18 | C21 | N20 | H22 | 170.5° | 175.5° |
