GJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C15 | doub | 1.22Å | 1.40Å | |
| O20 | C10 | doub | 1.22Å | 1.19Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C15 | C11 | sing | 1.47Å | 1.37Å | |
| C15 | N14 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.47Å | 1.53Å | |
| C10 | C01 | sing | 1.48Å | 1.53Å | |
| C25 | N14 | sing | 1.47Å | 1.45Å | |
| C19 | C18 | sing | 1.55Å | 1.50Å | |
| C19 | C09 | sing | 1.52Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | |
| N14 | N13 | sing | 1.40Å | 1.39Å | |
| C06 | C01 | doub | 1.39Å | 1.53Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.52Å | Aromatic |
| C18 | O17 | sing | 1.44Å | 1.46Å | |
| C01 | C02 | sing | 1.40Å | 1.52Å | Aromatic |
| C09 | C05 | sing | 1.48Å | 1.53Å | |
| C09 | N16 | doub | 1.29Å | 1.45Å | |
| C05 | C04 | doub | 1.40Å | 1.53Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.33Å | |
| C02 | C03 | doub | 1.38Å | 1.53Å | Aromatic |
| O17 | N16 | sing | 1.41Å | 1.43Å | |
| C04 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C04 | S08 | sing | 1.76Å | 1.82Å | |
| C23 | S08 | sing | 1.81Å | 1.82Å | |
| S08 | O22 | doub | 1.42Å | 1.46Å | |
| S08 | O21 | doub | 1.42Å | 1.46Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C15 | C11 | 126.0° | 126.7° |
| O24 | C15 | N14 | 126.1° | 126.8° |
| O20 | C10 | C11 | 120.0° | 120.0° |
| O20 | C10 | C01 | 120.0° | 120.0° |
| C07 | C06 | C01 | 120.0° | 120.1° |
| C07 | C06 | C05 | 119.9° | 120.2° |
| C06 | C07 | H3 | 109.5° | 109.5° |
| C06 | C07 | H4 | 109.5° | 109.5° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C11 | C15 | N14 | 107.9° | 106.5° |
| C15 | C11 | C10 | 126.0° | 126.8° |
| C15 | C11 | C12 | 108.0° | 106.4° |
| C15 | N14 | C25 | 126.0° | 125.7° |
| C15 | N14 | N13 | 108.0° | 108.6° |
| C11 | C10 | C01 | 120.0° | 120.0° |
| C10 | C11 | C12 | 126.0° | 126.8° |
| C10 | C01 | C06 | 120.0° | 120.1° |
| C10 | C01 | C02 | 120.0° | 120.1° |
| C25 | N14 | N13 | 126.0° | 125.7° |
| N14 | C25 | H16 | 109.5° | 109.4° |
| N14 | C25 | H17 | 109.4° | 109.5° |
| N14 | C25 | H18 | 109.5° | 109.4° |
| C18 | C19 | C09 | 106.0° | 102.5° |
| C19 | C18 | O17 | 106.0° | 101.9° |
| C19 | C18 | H9 | 110.3° | 111.0° |
| C19 | C18 | H10 | 110.3° | 111.0° |
| C18 | C19 | H11 | 110.3° | 110.8° |
| C18 | C19 | H12 | 110.3° | 110.8° |
| C19 | C09 | C05 | 126.0° | 125.9° |
| C19 | C09 | N16 | 107.1° | 108.3° |
| C09 | C19 | H11 | 110.3° | 110.8° |
| C09 | C19 | H12 | 110.3° | 110.7° |
| C11 | C12 | N13 | 108.0° | 108.5° |
| C11 | C12 | H8 | 126.0° | 125.8° |
| N14 | N13 | C12 | 108.0° | 109.9° |
| N14 | N13 | H6 | 109.9° | 125.0° |
| C01 | C06 | C05 | 120.0° | 119.7° |
| C06 | C01 | C02 | 120.0° | 119.8° |
| C06 | C05 | C09 | 120.0° | 120.1° |
| C06 | C05 | C04 | 120.0° | 119.8° |
| C18 | O17 | N16 | 105.9° | 107.6° |
| O17 | C18 | H9 | 110.3° | 111.0° |
| O17 | C18 | H10 | 110.3° | 111.0° |
| C01 | C02 | C03 | 119.9° | 120.2° |
| C01 | C02 | H1 | 120.0° | 119.9° |
| C05 | C09 | N16 | 126.0° | 125.8° |
| C09 | C05 | C04 | 120.0° | 120.1° |
| C09 | N16 | O17 | 107.4° | 112.9° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C05 | C04 | S08 | 120.0° | 119.9° |
| N13 | C12 | H8 | 126.0° | 125.7° |
| C12 | N13 | H6 | 109.8° | 125.1° |
| C02 | C03 | C04 | 120.0° | 120.3° |
| C03 | C02 | H1 | 120.0° | 119.9° |
| C02 | C03 | H2 | 120.0° | 119.9° |
| C03 | C04 | S08 | 120.0° | 120.0° |
| C04 | C03 | H2 | 120.0° | 119.8° |
| C04 | S08 | C23 | 110.2° | 104.4° |
| C04 | S08 | O22 | 111.3° | 104.3° |
| C04 | S08 | O21 | 111.2° | 104.3° |
| C23 | S08 | O22 | 111.3° | 110.5° |
| C23 | S08 | O21 | 111.3° | 110.5° |
| S08 | C23 | H13 | 109.5° | 109.5° |
| S08 | C23 | H14 | 109.4° | 109.5° |
| S08 | C23 | H15 | 109.5° | 109.5° |
| O22 | S08 | O21 | 101.2° | 121.0° |
| H3 | C07 | H4 | 109.5° | 109.4° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H9 | C18 | H10 | 109.5° | 110.8° |
| H11 | C19 | H12 | 109.5° | 110.9° |
| H13 | C23 | H14 | 109.5° | 109.4° |
| H13 | C23 | H15 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.4° |
| H16 | C25 | H18 | 109.4° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C15 | C11 | N14 | 180.0° | 179.7° |
| O24 | C15 | C11 | C10 | 0.0° | 0.2° |
| O24 | C15 | N14 | C25 | 0.1° | 0.2° |
| O24 | C15 | C11 | C12 | 180.0° | 179.7° |
| O24 | C15 | N14 | N13 | 180.0° | 179.7° |
| O20 | C10 | C11 | C15 | 1.2° | 174.6° |
| O20 | C10 | C11 | C01 | 180.0° | 179.7° |
| O20 | C10 | C11 | C12 | 178.9° | 5.4° |
| O20 | C10 | C01 | C06 | 80.7° | 104.0° |
| O20 | C10 | C01 | C02 | 99.3° | 75.8° |
| C07 | C06 | C01 | C10 | 0.0° | 0.1° |
| C07 | C06 | C01 | C05 | 180.0° | 179.8° |
| C07 | C06 | C01 | C02 | 180.0° | 179.7° |
| C07 | C06 | C05 | C09 | 0.0° | 0.1° |
| C07 | C06 | C05 | C04 | 180.0° | 179.7° |
| C06 | C07 | H3 | H4 | 120.0° | 120.0° |
| C06 | C07 | H3 | H5 | 120.0° | 120.1° |
| C06 | C07 | H4 | H5 | 120.0° | 120.0° |
| C15 | C11 | C10 | C12 | 180.0° | 180.0° |
| C15 | C11 | C10 | C01 | 178.8° | 5.7° |
| C11 | C15 | N14 | C25 | 180.0° | 180.0° |
| C11 | C15 | N14 | N13 | 0.0° | 0.0° |
| C15 | C11 | C12 | N13 | 0.0° | 0.0° |
| C15 | C11 | C12 | H8 | 180.0° | 180.0° |
| N14 | C15 | C11 | C10 | 180.0° | 180.0° |
| C15 | N14 | C25 | N13 | 180.0° | 180.0° |
| N14 | C15 | C11 | C12 | 0.0° | 0.0° |
| C15 | N14 | N13 | C12 | 0.0° | 0.0° |
| C15 | N14 | C25 | H16 | 180.0° | 90.0° |
| C15 | N14 | C25 | H17 | 60.0° | 150.0° |
| C15 | N14 | C25 | H18 | 60.0° | 29.9° |
| C15 | N14 | N13 | H6 | 119.8° | 180.0° |
| C11 | C10 | C01 | C06 | 99.3° | 75.8° |
| C11 | C10 | C01 | C02 | 80.7° | 104.5° |
| C10 | C11 | C12 | N13 | 180.0° | 180.0° |
| C10 | C11 | C12 | H8 | 0.1° | 0.0° |
| C01 | C10 | C11 | C12 | 1.2° | 174.3° |
| C10 | C01 | C06 | C02 | 180.0° | 179.8° |
| C10 | C01 | C06 | C05 | 180.0° | 179.7° |
| C10 | C01 | C02 | C03 | 180.0° | 180.0° |
| C10 | C01 | C02 | H1 | 0.0° | 0.0° |
| C25 | N14 | N13 | C12 | 180.0° | 180.0° |
| N14 | C25 | H16 | H17 | 120.0° | 120.0° |
| N14 | C25 | H16 | H18 | 120.0° | 119.9° |
| N14 | C25 | H17 | H18 | 120.0° | 120.0° |
| C25 | N14 | N13 | H6 | 60.3° | 0.0° |
| C18 | C19 | C09 | H11 | 119.4° | 118.3° |
| C18 | C19 | C09 | H12 | 119.5° | 118.3° |
| C19 | C18 | O17 | H9 | 119.5° | 118.2° |
| C19 | C18 | O17 | H10 | 119.5° | 118.2° |
| C18 | C19 | C09 | C05 | 175.5° | 164.6° |
| C18 | C19 | C09 | N16 | 5.8° | 15.2° |
| C19 | C18 | O17 | N16 | 24.4° | 25.4° |
| C19 | C18 | H9 | H10 | 121.6° | 123.8° |
| C18 | C19 | H11 | H12 | 121.6° | 123.6° |
| C19 | C09 | C05 | C06 | 78.3° | 90.5° |
| C09 | C19 | C18 | O17 | 11.3° | 24.1° |
| C19 | C09 | C05 | N16 | 167.9° | 179.7° |
| C19 | C09 | C05 | C04 | 101.7° | 89.7° |
| C19 | C09 | N16 | O17 | 21.3° | 0.5° |
| C09 | C19 | C18 | H9 | 108.1° | 142.3° |
| C09 | C19 | C18 | H10 | 130.8° | 94.1° |
| C09 | C19 | H11 | H12 | 121.6° | 123.3° |
| C11 | C12 | N13 | N14 | 0.0° | 0.0° |
| C11 | C12 | N13 | H8 | 180.0° | 180.0° |
| C11 | C12 | N13 | H6 | 119.8° | 180.0° |
| N14 | N13 | C12 | H6 | 119.8° | 180.0° |
| N14 | N13 | C12 | H8 | 180.0° | 180.0° |
| N13 | N14 | C25 | H16 | 0.0° | 90.0° |
| N13 | N14 | C25 | H17 | 120.0° | 29.9° |
| N13 | N14 | C25 | H18 | 120.0° | 150.0° |
| C01 | C06 | C05 | C09 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 0.0° | 0.5° |
| C06 | C01 | C02 | C03 | 0.0° | 0.2° |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C01 | C06 | C07 | H3 | 90.0° | 95.0° |
| C01 | C06 | C07 | H4 | 150.0° | 145.0° |
| C01 | C06 | C07 | H5 | 30.0° | 25.1° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C06 | C05 | C09 | C04 | 180.0° | 179.8° |
| C06 | C05 | C09 | N16 | 113.9° | 89.8° |
| C06 | C05 | C04 | C03 | 0.0° | 0.3° |
| C06 | C05 | C04 | S08 | 180.0° | 179.7° |
| C05 | C06 | C07 | H3 | 90.0° | 84.8° |
| C05 | C06 | C07 | H4 | 30.0° | 35.2° |
| C05 | C06 | C07 | H5 | 150.0° | 155.1° |
| C18 | O17 | N16 | C09 | 28.5° | 17.6° |
| O17 | C18 | H9 | H10 | 121.6° | 123.7° |
| O17 | C18 | C19 | H11 | 108.1° | 94.1° |
| O17 | C18 | C19 | H12 | 130.8° | 142.3° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C05 | C09 | N16 | O17 | 168.9° | 179.7° |
| C09 | C05 | C04 | C03 | 180.0° | 179.9° |
| C09 | C05 | C04 | S08 | 0.0° | 0.1° |
| C05 | C09 | C19 | H11 | 65.0° | 77.1° |
| C05 | C09 | C19 | H12 | 56.1° | 46.3° |
| N16 | C09 | C05 | C04 | 66.2° | 90.0° |
| N16 | C09 | C19 | H11 | 125.2° | 103.1° |
| N16 | C09 | C19 | H12 | 113.7° | 133.5° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | S08 | 180.0° | 180.0° |
| C05 | C04 | S08 | C23 | 44.6° | 65.0° |
| C05 | C04 | S08 | O22 | 168.5° | 178.9° |
| C05 | C04 | S08 | O21 | 79.4° | 51.1° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | S08 | 180.0° | 180.0° |
| N16 | O17 | C18 | H9 | 95.1° | 143.6° |
| N16 | O17 | C18 | H10 | 143.9° | 92.8° |
| C03 | C04 | S08 | C23 | 135.4° | 115.0° |
| C03 | C04 | S08 | O22 | 11.4° | 1.0° |
| C03 | C04 | S08 | O21 | 100.6° | 128.9° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | S08 | C23 | O22 | 124.0° | 111.6° |
| C04 | S08 | C23 | O21 | 123.9° | 111.6° |
| C04 | S08 | O22 | O21 | 118.3° | 116.7° |
| S08 | C04 | C03 | H2 | 0.0° | 0.0° |
| C04 | S08 | C23 | H13 | 180.0° | 60.0° |
| C04 | S08 | C23 | H14 | 60.0° | 180.0° |
| C04 | S08 | C23 | H15 | 60.0° | 60.0° |
| C23 | S08 | O22 | O21 | 118.4° | 131.5° |
| S08 | C23 | H13 | H14 | 120.0° | 120.0° |
| S08 | C23 | H13 | H15 | 120.0° | 120.1° |
| S08 | C23 | H14 | H15 | 120.0° | 120.0° |
| O22 | S08 | C23 | H13 | 56.1° | 171.6° |
| O22 | S08 | C23 | H14 | 64.0° | 68.4° |
| O22 | S08 | C23 | H15 | 176.0° | 51.6° |
| O21 | S08 | C23 | H13 | 56.0° | 51.6° |
| O21 | S08 | C23 | H14 | 176.1° | 68.4° |
| O21 | S08 | C23 | H15 | 63.9° | 171.6° |
| H1 | C02 | C03 | H2 | 0.0° | 0.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H8 | C12 | N13 | H6 | 60.2° | 0.0° |
| H9 | C18 | C19 | H11 | 132.5° | 24.1° |
| H9 | C18 | C19 | H12 | 11.4° | 99.5° |
| H10 | C18 | C19 | H11 | 11.4° | 147.7° |
| H10 | C18 | C19 | H12 | 109.7° | 24.1° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
