GAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.33Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C19 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C16 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| S2 | C8 | sing | 1.71Å | 1.73Å | Aromatic |
| C15 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | N5 | sing | 1.39Å | 1.43Å | |
| C8 | N2 | sing | 1.39Å | 1.36Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| C13 | N5 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N5 | C12 | sing | 1.47Å | 1.48Å | |
| O3 | C7 | doub | 1.22Å | 1.21Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| C14 | N4 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.40Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| N4 | S1 | sing | 1.66Å | 1.65Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.67Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 118.6° | 118.5° |
| C18 | C17 | C16 | 118.9° | 119.3° |
| C17 | C18 | H18 | 120.7° | 120.7° |
| C18 | C17 | H17 | 120.6° | 120.3° |
| C18 | C19 | C15 | 120.8° | 119.1° |
| C18 | C19 | H19 | 119.6° | 120.4° |
| C19 | C18 | H18 | 120.7° | 120.7° |
| C17 | C16 | N6 | 121.7° | 120.9° |
| C16 | C17 | H17 | 120.6° | 120.4° |
| C17 | C16 | H16 | 119.1° | 119.6° |
| C9 | C10 | N3 | 112.7° | 114.6° |
| C10 | C9 | S2 | 112.6° | 108.0° |
| C9 | C10 | H10 | 123.6° | 122.7° |
| C10 | C9 | H9 | 123.7° | 126.0° |
| C10 | N3 | C8 | 111.8° | 116.9° |
| N3 | C10 | H10 | 123.6° | 122.7° |
| C19 | C15 | N6 | 118.6° | 120.6° |
| C19 | C15 | N5 | 121.5° | 119.7° |
| C15 | C19 | H19 | 119.6° | 120.5° |
| C9 | S2 | C8 | 87.7° | 90.4° |
| S2 | C9 | H9 | 123.7° | 126.0° |
| C16 | N6 | C15 | 121.3° | 121.6° |
| N6 | C16 | H16 | 119.1° | 119.6° |
| N3 | C8 | S2 | 115.1° | 110.1° |
| N3 | C8 | N2 | 121.5° | 125.0° |
| S2 | C8 | N2 | 123.1° | 125.0° |
| N6 | C15 | N5 | 119.8° | 119.7° |
| C15 | N5 | C13 | 112.2° | 111.0° |
| C15 | N5 | C12 | 110.3° | 111.0° |
| C8 | N2 | C7 | 123.6° | 120.0° |
| C8 | N2 | H2 | 118.2° | 120.0° |
| N2 | C7 | O3 | 122.2° | 120.1° |
| N2 | C7 | N1 | 116.0° | 119.9° |
| C7 | N2 | H2 | 118.2° | 120.0° |
| N5 | C13 | C14 | 114.8° | 109.3° |
| C13 | N5 | C12 | 113.4° | 111.3° |
| N5 | C13 | H131 | 107.8° | 109.4° |
| N5 | C13 | H132 | 106.5° | 109.5° |
| C13 | C14 | N4 | 111.0° | 108.6° |
| C13 | C14 | H141 | 109.0° | 109.6° |
| C13 | C14 | H142 | 108.6° | 109.8° |
| C14 | C13 | H131 | 107.7° | 109.5° |
| C14 | C13 | H132 | 106.5° | 109.5° |
| N5 | C12 | C11 | 111.9° | 109.3° |
| N5 | C12 | H121 | 108.7° | 109.5° |
| N5 | C12 | H122 | 108.1° | 109.5° |
| O3 | C7 | N1 | 121.7° | 120.0° |
| C7 | N1 | C2 | 128.4° | 120.0° |
| C7 | N1 | H1 | 115.8° | 120.0° |
| C14 | N4 | C11 | 110.3° | 118.2° |
| C14 | N4 | S1 | 118.9° | 120.9° |
| N4 | C14 | H141 | 109.0° | 109.6° |
| N4 | C14 | H142 | 108.6° | 109.6° |
| C12 | C11 | N4 | 107.3° | 108.6° |
| C11 | C12 | H121 | 108.7° | 109.5° |
| C11 | C12 | H122 | 108.2° | 109.5° |
| C12 | C11 | H111 | 110.2° | 109.4° |
| C12 | C11 | H112 | 110.7° | 109.8° |
| N1 | C2 | C3 | 116.9° | 120.1° |
| N1 | C2 | C1 | 122.2° | 120.1° |
| C2 | N1 | H1 | 115.8° | 120.0° |
| C3 | C2 | C1 | 120.9° | 119.8° |
| C2 | C3 | C4 | 122.9° | 119.9° |
| C2 | C3 | H3 | 118.6° | 120.0° |
| C2 | C1 | C6 | 117.6° | 119.9° |
| C2 | C1 | H1A | 121.2° | 120.0° |
| C11 | N4 | S1 | 119.4° | 120.9° |
| N4 | C11 | H111 | 110.2° | 109.6° |
| N4 | C11 | H112 | 110.7° | 109.6° |
| N4 | S1 | C4 | 101.9° | 107.3° |
| N4 | S1 | O2 | 107.2° | 106.4° |
| N4 | S1 | O1 | 109.7° | 106.4° |
| C3 | C4 | S1 | 122.8° | 120.0° |
| C3 | C4 | C5 | 114.4° | 120.1° |
| C4 | C3 | H3 | 118.6° | 120.0° |
| C1 | C6 | C5 | 121.0° | 120.1° |
| C1 | C6 | H6 | 119.5° | 119.9° |
| C6 | C1 | H1A | 121.2° | 120.1° |
| S1 | C4 | C5 | 122.7° | 120.0° |
| C4 | S1 | O2 | 118.7° | 106.4° |
| C4 | S1 | O1 | 111.2° | 106.4° |
| C4 | C5 | C6 | 123.1° | 120.1° |
| C4 | C5 | H5 | 118.5° | 120.0° |
| C6 | C5 | H5 | 118.4° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| O2 | S1 | O1 | 107.7° | 123.1° |
| H141 | C14 | H142 | 110.7° | 109.6° |
| H131 | C13 | H132 | 113.8° | 109.5° |
| H121 | C12 | H122 | 111.4° | 109.5° |
| H111 | C11 | H112 | 107.8° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | N6 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C18 | C19 | C15 | H19 | 180.0° | 180.0° |
| C18 | C19 | C15 | N6 | 0.0° | 0.0° |
| C18 | C19 | C15 | N5 | 179.2° | 180.0° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C17 | C16 | N6 | H16 | 180.0° | 180.0° |
| C17 | C16 | N6 | C15 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.7° | 179.9° |
| C9 | C10 | N3 | H10 | 180.0° | 180.0° |
| C10 | C9 | S2 | H9 | 180.0° | 180.0° |
| C9 | C10 | N3 | C8 | 1.3° | 0.0° |
| C10 | C9 | S2 | C8 | 1.1° | 0.0° |
| N3 | C10 | C9 | S2 | 0.2° | 0.0° |
| C10 | N3 | C8 | S2 | 2.2° | 0.0° |
| C10 | N3 | C8 | N2 | 176.6° | 180.0° |
| N3 | C10 | C9 | H9 | 179.9° | 180.0° |
| C19 | C15 | N6 | C16 | 0.2° | 0.0° |
| C19 | C15 | N6 | N5 | 179.2° | 180.0° |
| C19 | C15 | N5 | C13 | 31.8° | 180.0° |
| C19 | C15 | N5 | C12 | 159.3° | 55.7° |
| C15 | C19 | C18 | H18 | 179.8° | 180.0° |
| C9 | S2 | C8 | N3 | 1.9° | 0.0° |
| C9 | S2 | C8 | N2 | 176.2° | 180.0° |
| S2 | C9 | C10 | H10 | 179.8° | 180.0° |
| C16 | N6 | C15 | N5 | 179.4° | 180.0° |
| N6 | C16 | C17 | H17 | 179.8° | 180.0° |
| N3 | C8 | S2 | N2 | 174.3° | 180.0° |
| N3 | C8 | N2 | C7 | 175.5° | 180.0° |
| N3 | C8 | N2 | H2 | 4.5° | 0.0° |
| C8 | N3 | C10 | H10 | 178.8° | 180.0° |
| S2 | C8 | N2 | C7 | 10.6° | 0.0° |
| S2 | C8 | N2 | H2 | 169.5° | 180.0° |
| C8 | S2 | C9 | H9 | 178.9° | 180.0° |
| N6 | C15 | N5 | C13 | 149.0° | 0.0° |
| N6 | C15 | N5 | C12 | 21.5° | 124.3° |
| N6 | C15 | C19 | H19 | 180.0° | 180.0° |
| C15 | N6 | C16 | H16 | 179.9° | 180.0° |
| C15 | N5 | C13 | C12 | 125.9° | 124.1° |
| C15 | N5 | C13 | C14 | 167.2° | 172.8° |
| C15 | N5 | C12 | C11 | 175.9° | 172.8° |
| C15 | N5 | C13 | H131 | 47.2° | 52.8° |
| C15 | N5 | C13 | H132 | 75.2° | 67.2° |
| C15 | N5 | C12 | H121 | 64.1° | 52.8° |
| C15 | N5 | C12 | H122 | 56.9° | 67.3° |
| N5 | C15 | C19 | H19 | 0.8° | 0.0° |
| C8 | N2 | C7 | H2 | 180.0° | 180.0° |
| C8 | N2 | C7 | O3 | 13.3° | 0.0° |
| C8 | N2 | C7 | N1 | 163.6° | 180.0° |
| N2 | C7 | O3 | N1 | 176.7° | 180.0° |
| N2 | C7 | N1 | C2 | 165.3° | 175.4° |
| N2 | C7 | N1 | H1 | 14.7° | 4.6° |
| N5 | C13 | C14 | H131 | 120.0° | 119.9° |
| N5 | C13 | C14 | H132 | 117.6° | 120.0° |
| N5 | C13 | C14 | N4 | 45.3° | 53.8° |
| C13 | N5 | C12 | C11 | 49.0° | 63.1° |
| N5 | C13 | C14 | H141 | 165.3° | 65.9° |
| N5 | C13 | C14 | H142 | 74.0° | 173.7° |
| N5 | C13 | H131 | H132 | 117.8° | 120.1° |
| C13 | N5 | C12 | H121 | 169.0° | 176.9° |
| C13 | N5 | C12 | H122 | 70.0° | 56.8° |
| C14 | C13 | N5 | C12 | 41.3° | 63.1° |
| C13 | C14 | N4 | H141 | 120.0° | 119.7° |
| C13 | C14 | N4 | H142 | 119.3° | 119.9° |
| C13 | C14 | N4 | C11 | 58.4° | 51.1° |
| C13 | C14 | N4 | S1 | 158.2° | 128.5° |
| C13 | C14 | H141 | H142 | 119.4° | 120.6° |
| C14 | C13 | H131 | H132 | 117.8° | 120.1° |
| N5 | C12 | C11 | H121 | 120.0° | 120.0° |
| N5 | C12 | C11 | H122 | 119.0° | 119.9° |
| N5 | C12 | C11 | N4 | 61.0° | 53.8° |
| C12 | N5 | C13 | H131 | 78.7° | 176.9° |
| C12 | N5 | C13 | H132 | 158.9° | 56.9° |
| N5 | C12 | H121 | H122 | 119.0° | 120.1° |
| N5 | C12 | C11 | H111 | 59.0° | 173.4° |
| N5 | C12 | C11 | H112 | 178.2° | 66.0° |
| O3 | C7 | N1 | C2 | 17.8° | 4.7° |
| O3 | C7 | N2 | H2 | 166.8° | 180.0° |
| O3 | C7 | N1 | H1 | 162.2° | 175.4° |
| C7 | N1 | C2 | H1 | 180.0° | 180.0° |
| C7 | N1 | C2 | C3 | 147.2° | 144.9° |
| C7 | N1 | C2 | C1 | 34.2° | 35.4° |
| N1 | C7 | N2 | H2 | 16.3° | 0.1° |
| C14 | N4 | C11 | C12 | 65.8° | 51.1° |
| C14 | N4 | C11 | S1 | 143.2° | 179.7° |
| C14 | N4 | S1 | C4 | 104.9° | 89.7° |
| C14 | N4 | S1 | O2 | 20.4° | 23.9° |
| C14 | N4 | S1 | O1 | 137.1° | 156.8° |
| N4 | C14 | H141 | H142 | 119.4° | 120.4° |
| N4 | C14 | C13 | H131 | 74.7° | 173.7° |
| N4 | C14 | C13 | H132 | 162.9° | 66.2° |
| C14 | N4 | C11 | H111 | 54.2° | 170.6° |
| C14 | N4 | C11 | H112 | 173.4° | 68.8° |
| C12 | C11 | N4 | H111 | 120.0° | 119.4° |
| C12 | C11 | N4 | H112 | 120.8° | 120.0° |
| C12 | C11 | N4 | S1 | 151.0° | 128.5° |
| C11 | C12 | H121 | H122 | 119.1° | 120.1° |
| C12 | C11 | H111 | H112 | 120.9° | 120.6° |
| N1 | C2 | C3 | C1 | 178.5° | 179.7° |
| N1 | C2 | C3 | C4 | 177.2° | 179.9° |
| N1 | C2 | C1 | C6 | 179.2° | 179.9° |
| N1 | C2 | C3 | H3 | 2.8° | 0.0° |
| N1 | C2 | C1 | H1A | 0.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.8° | 0.3° |
| C2 | C3 | C4 | S1 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.1° |
| C3 | C2 | N1 | H1 | 32.8° | 35.0° |
| C3 | C2 | C1 | H1A | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.2° |
| C2 | C1 | C6 | H1A | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 2.3° | 0.0° |
| C1 | C2 | N1 | H1 | 145.8° | 144.6° |
| C1 | C2 | C3 | H3 | 178.7° | 179.7° |
| C2 | C1 | C6 | H6 | 177.7° | 179.7° |
| C11 | N4 | S1 | C4 | 115.0° | 90.0° |
| C11 | N4 | S1 | O2 | 119.6° | 156.5° |
| C11 | N4 | S1 | O1 | 2.9° | 23.6° |
| C11 | N4 | C14 | H141 | 178.4° | 68.6° |
| C11 | N4 | C14 | H142 | 61.0° | 171.1° |
| N4 | C11 | C12 | H121 | 179.0° | 173.8° |
| N4 | C11 | C12 | H122 | 58.0° | 66.1° |
| N4 | C11 | H111 | H112 | 120.9° | 120.5° |
| N4 | S1 | C4 | C3 | 86.2° | 90.0° |
| N4 | S1 | C4 | O2 | 117.4° | 113.6° |
| N4 | S1 | C4 | O1 | 116.9° | 113.6° |
| N4 | S1 | C4 | C5 | 90.9° | 89.9° |
| N4 | S1 | O2 | O1 | 118.0° | 123.0° |
| S1 | N4 | C14 | H141 | 38.3° | 111.8° |
| S1 | N4 | C14 | H142 | 82.4° | 8.6° |
| S1 | N4 | C11 | H111 | 89.0° | 9.1° |
| S1 | N4 | C11 | H112 | 30.2° | 111.5° |
| C3 | C4 | S1 | C5 | 177.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | S1 | O2 | 31.1° | 156.5° |
| C3 | C4 | S1 | O1 | 156.9° | 23.6° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 1.9° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 178.1° | 180.0° |
| S1 | C4 | C5 | C6 | 177.6° | 179.7° |
| C4 | S1 | O2 | O1 | 127.5° | 122.9° |
| S1 | C4 | C3 | H3 | 0.9° | 0.1° |
| S1 | C4 | C5 | H5 | 2.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | S1 | O2 | 151.7° | 23.6° |
| C5 | C4 | S1 | O1 | 25.9° | 156.5° |
| C5 | C4 | C3 | H3 | 178.2° | 180.0° |
| C4 | C5 | C6 | H6 | 178.1° | 180.0° |
| C5 | C6 | C1 | H1A | 177.7° | 180.0° |
| H10 | C10 | C9 | H9 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 1.9° | 0.3° |
| H6 | C6 | C1 | H1A | 2.3° | 0.3° |
| H141 | C14 | C13 | H131 | 45.3° | 54.0° |
| H141 | C14 | C13 | H132 | 77.1° | 174.1° |
| H142 | C14 | C13 | H131 | 165.9° | 66.4° |
| H142 | C14 | C13 | H132 | 43.6° | 53.7° |
| H121 | C12 | C11 | H111 | 61.0° | 66.6° |
| H121 | C12 | C11 | H112 | 58.2° | 53.9° |
| H122 | C12 | C11 | H111 | 178.0° | 53.5° |
| H122 | C12 | C11 | H112 | 62.8° | 174.0° |
| H19 | C19 | C18 | H18 | 0.3° | 0.0° |
| H18 | C18 | C17 | H17 | 0.3° | 0.0° |
| H17 | C17 | C16 | H16 | 0.2° | 0.1° |
