GAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.49Å | |
| S | O1 | doub | 1.42Å | 1.48Å | |
| S | N4 | sing | 1.66Å | 1.67Å | |
| S | C1 | sing | 1.76Å | 1.73Å | |
| N4 | C14 | doub | 1.31Å | 1.34Å | |
| C14 | N | sing | 1.37Å | 1.33Å | Aromatic |
| C14 | N3 | sing | 1.37Å | 1.29Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N | H | sing | 0.97Å | 1.00Å | |
| N1 | N2 | doub | 1.23Å | 1.28Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C | HA | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | HB | sing | 1.08Å | 1.08Å | |
| C4 | O7 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| O7 | C6 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.46Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.34Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.47Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.48Å | 1.47Å | Aromatic |
| C13 | C5 | sing | 1.48Å | 1.48Å | Aromatic |
| C13 | O | doub | 1.22Å | 1.26Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O1 | 111.1° | 125.4° |
| O2 | S | N4 | 115.4° | 105.8° |
| O2 | S | C1 | 110.0° | 105.8° |
| O1 | S | N4 | 106.7° | 105.8° |
| O1 | S | C1 | 102.7° | 105.8° |
| N4 | S | C1 | 110.0° | 107.4° |
| S | N4 | C14 | 119.8° | 120.0° |
| S | C1 | C | 118.8° | 120.2° |
| S | C1 | C2 | 121.1° | 120.1° |
| N4 | C14 | N | 127.3° | 127.1° |
| N4 | C14 | N3 | 120.4° | 127.1° |
| N | C14 | N3 | 112.3° | 105.7° |
| C14 | N | N1 | 102.6° | 107.2° |
| C14 | N | H | 128.7° | 126.4° |
| C14 | N3 | N2 | 106.8° | 107.3° |
| C14 | N3 | H3 | 126.6° | 126.4° |
| N1 | N | H | 128.7° | 126.4° |
| N | N1 | N2 | 110.7° | 109.9° |
| N1 | N2 | N3 | 107.5° | 109.8° |
| N2 | N3 | H3 | 126.6° | 126.4° |
| C | C1 | C2 | 119.8° | 119.7° |
| C1 | C | C5 | 121.5° | 119.7° |
| C1 | C | HA | 119.3° | 120.2° |
| C1 | C2 | C3 | 120.5° | 121.0° |
| C1 | C2 | H2 | 119.7° | 119.5° |
| C5 | C | HA | 119.2° | 120.1° |
| C | C5 | C4 | 118.3° | 121.2° |
| C | C5 | C13 | 122.9° | 120.9° |
| C3 | C2 | H2 | 119.7° | 119.5° |
| C2 | C3 | C4 | 120.9° | 120.5° |
| C2 | C3 | HB | 119.6° | 119.7° |
| C4 | C3 | HB | 119.5° | 119.7° |
| C3 | C4 | O7 | 118.7° | 118.5° |
| C3 | C4 | C5 | 119.0° | 117.9° |
| O7 | C4 | C5 | 122.2° | 123.7° |
| C4 | O7 | C6 | 120.6° | 117.4° |
| C4 | C5 | C13 | 118.9° | 117.9° |
| O7 | C6 | C8 | 119.7° | 118.4° |
| O7 | C6 | C12 | 122.4° | 123.7° |
| C8 | C6 | C12 | 117.8° | 117.9° |
| C6 | C8 | C9 | 119.6° | 120.5° |
| C6 | C8 | H8 | 120.2° | 119.8° |
| C6 | C12 | C11 | 117.0° | 121.2° |
| C6 | C12 | C13 | 119.6° | 118.0° |
| C9 | C8 | H8 | 120.2° | 119.7° |
| C8 | C9 | C10 | 123.0° | 121.0° |
| C8 | C9 | H9 | 118.5° | 119.5° |
| C10 | C9 | H9 | 118.5° | 119.4° |
| C9 | C10 | C11 | 122.7° | 119.7° |
| C9 | C10 | H10 | 118.7° | 120.1° |
| C11 | C10 | H10 | 118.6° | 120.2° |
| C10 | C11 | C12 | 119.5° | 119.6° |
| C10 | C11 | H11 | 120.2° | 120.2° |
| C12 | C11 | H11 | 120.2° | 120.2° |
| C11 | C12 | C13 | 123.4° | 120.8° |
| C12 | C13 | C5 | 116.2° | 113.9° |
| C12 | C13 | O | 121.3° | 123.1° |
| C5 | C13 | O | 122.4° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O1 | N4 | 126.6° | 123.1° |
| O2 | S | O1 | C1 | 117.6° | 123.2° |
| O2 | S | N4 | C1 | 125.2° | 112.6° |
| O2 | S | N4 | C14 | 55.4° | 67.4° |
| O2 | S | C1 | C | 26.4° | 157.4° |
| O2 | S | C1 | C2 | 159.6° | 22.6° |
| O1 | S | N4 | C1 | 110.8° | 112.6° |
| O1 | S | N4 | C14 | 179.4° | 67.5° |
| O1 | S | C1 | C | 92.0° | 22.6° |
| O1 | S | C1 | C2 | 82.0° | 157.4° |
| S | N4 | C14 | N | 10.3° | 180.0° |
| S | N4 | C14 | N3 | 169.2° | 0.4° |
| N4 | S | C1 | C | 154.6° | 90.0° |
| N4 | S | C1 | C2 | 31.3° | 90.0° |
| C1 | S | N4 | C14 | 69.8° | 180.0° |
| S | C1 | C | C2 | 174.1° | 179.9° |
| S | C1 | C | C5 | 175.4° | 179.9° |
| S | C1 | C | HA | 4.6° | 0.3° |
| S | C1 | C2 | C3 | 175.7° | 179.5° |
| S | C1 | C2 | H2 | 4.3° | 0.5° |
| N4 | C14 | N | N3 | 179.6° | 179.7° |
| N4 | C14 | N | N1 | 178.1° | 179.9° |
| N4 | C14 | N | H | 1.9° | 0.2° |
| N4 | C14 | N3 | N2 | 178.0° | 179.9° |
| N4 | C14 | N3 | H3 | 2.0° | 0.3° |
| C14 | N | N1 | H | 180.0° | 179.9° |
| C14 | N | N1 | N2 | 1.4° | 0.0° |
| N | C14 | N3 | N2 | 2.4° | 0.4° |
| N | C14 | N3 | H3 | 177.6° | 179.9° |
| N3 | C14 | N | N1 | 2.3° | 0.3° |
| N3 | C14 | N | H | 177.7° | 179.8° |
| C14 | N3 | N2 | N1 | 1.3° | 0.4° |
| C14 | N3 | N2 | H3 | 180.0° | 179.6° |
| N | N1 | N2 | N3 | 0.1° | 0.3° |
| H | N | N1 | N2 | 178.6° | 179.9° |
| N1 | N2 | N3 | H3 | 178.6° | 179.9° |
| C1 | C | C5 | HA | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 1.7° | 0.4° |
| C | C1 | C2 | H2 | 178.3° | 179.5° |
| C1 | C | C5 | C4 | 0.2° | 1.0° |
| C1 | C | C5 | C13 | 179.6° | 179.1° |
| C2 | C1 | C | C5 | 1.3° | 0.0° |
| C2 | C1 | C | HA | 178.7° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C1 | C2 | C3 | HB | 178.9° | 179.9° |
| C | C5 | C4 | C3 | 0.4° | 1.5° |
| C | C5 | C4 | O7 | 178.1° | 178.3° |
| C | C5 | C4 | C13 | 179.4° | 179.9° |
| C | C5 | C13 | C12 | 178.4° | 163.9° |
| C | C5 | C13 | O | 3.1° | 15.8° |
| HA | C | C5 | C4 | 179.8° | 179.3° |
| HA | C | C5 | C13 | 0.4° | 0.7° |
| C2 | C3 | C4 | HB | 180.0° | 179.9° |
| C2 | C3 | C4 | O7 | 177.8° | 178.8° |
| C2 | C3 | C4 | C5 | 0.0° | 1.1° |
| H2 | C2 | C3 | C4 | 178.9° | 179.9° |
| H2 | C2 | C3 | HB | 1.1° | 0.0° |
| C3 | C4 | O7 | C5 | 177.8° | 179.8° |
| C3 | C4 | O7 | C6 | 178.8° | 159.3° |
| C3 | C4 | C5 | C13 | 179.0° | 178.6° |
| HB | C3 | C4 | O7 | 2.2° | 1.2° |
| HB | C3 | C4 | C5 | 180.0° | 179.0° |
| C4 | O7 | C6 | C8 | 179.6° | 160.1° |
| C4 | O7 | C6 | C12 | 2.0° | 21.5° |
| O7 | C4 | C5 | C13 | 1.3° | 1.6° |
| C5 | C4 | O7 | C6 | 3.4° | 20.8° |
| C4 | C5 | C13 | C12 | 2.2° | 16.2° |
| C4 | C5 | C13 | O | 177.5° | 164.1° |
| O7 | C6 | C8 | C12 | 178.5° | 178.5° |
| O7 | C6 | C8 | C9 | 178.5° | 177.6° |
| O7 | C6 | C8 | H8 | 1.5° | 2.4° |
| O7 | C6 | C12 | C11 | 179.0° | 177.2° |
| O7 | C6 | C12 | C13 | 1.6° | 2.9° |
| C6 | C8 | C9 | H8 | 180.0° | 179.9° |
| C6 | C8 | C9 | C10 | 2.8° | 0.1° |
| C6 | C8 | C9 | H9 | 177.1° | 180.0° |
| C8 | C6 | C12 | C11 | 0.6° | 1.2° |
| C8 | C6 | C12 | C13 | 176.9° | 178.7° |
| C12 | C6 | C8 | C9 | 0.0° | 0.9° |
| C12 | C6 | C8 | H8 | 180.0° | 179.2° |
| C6 | C12 | C11 | C10 | 3.9° | 0.8° |
| C6 | C12 | C11 | C13 | 177.4° | 179.9° |
| C6 | C12 | C11 | H11 | 176.1° | 179.2° |
| C6 | C12 | C13 | C5 | 3.5° | 15.6° |
| C6 | C12 | C13 | O | 178.9° | 164.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 6.5° | 0.3° |
| C8 | C9 | C10 | H10 | 173.5° | 179.6° |
| H8 | C8 | C9 | C10 | 177.2° | 179.9° |
| H8 | C8 | C9 | H9 | 2.8° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 6.9° | 0.0° |
| C9 | C10 | C11 | H11 | 173.1° | 180.0° |
| H9 | C9 | C10 | C11 | 173.5° | 179.5° |
| H9 | C9 | C10 | H10 | 6.5° | 0.6° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 173.5° | 179.1° |
| H10 | C10 | C11 | C12 | 173.1° | 179.9° |
| H10 | C10 | C11 | H11 | 6.9° | 0.1° |
| C11 | C12 | C13 | C5 | 179.2° | 164.4° |
| C11 | C12 | C13 | O | 3.8° | 15.4° |
| H11 | C11 | C12 | C13 | 6.5° | 0.9° |
| C12 | C13 | C5 | O | 175.3° | 179.8° |
