90G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S17 | C16 | sing | 1.81Å | 1.81Å | |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| N13 | C14 | sing | 1.35Å | 1.33Å | |
| N13 | C10 | sing | 1.39Å | 1.35Å | |
| N11 | C10 | sing | 1.36Å | 1.33Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | O15 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| N12 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | CL0 | sing | 1.74Å | 1.80Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| S17 | H3 | sing | 1.34Å | 1.30Å | |
| N13 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S17 | C16 | C14 | 109.7° | 109.5° |
| S17 | C16 | H1 | 109.4° | 109.5° |
| S17 | C16 | H2 | 109.4° | 109.5° |
| C16 | S17 | H3 | 102.0° | 103.0° |
| C16 | C14 | N13 | 116.1° | 120.0° |
| C16 | C14 | O15 | 121.0° | 120.0° |
| C14 | C16 | H1 | 109.4° | 109.5° |
| C14 | C16 | H2 | 109.4° | 109.5° |
| C14 | N13 | C10 | 119.7° | 120.0° |
| N13 | C14 | O15 | 122.9° | 120.0° |
| C14 | N13 | H4 | 120.2° | 120.0° |
| N13 | C10 | N11 | 114.9° | 126.2° |
| N13 | C10 | C9 | 133.8° | 126.1° |
| C10 | N13 | H4 | 120.1° | 120.0° |
| C10 | N11 | N12 | 106.1° | 108.0° |
| N11 | C10 | C9 | 111.3° | 107.7° |
| C10 | N11 | H6 | 126.9° | 126.0° |
| N11 | N12 | C8 | 108.7° | 108.3° |
| N12 | N11 | H6 | 127.0° | 126.0° |
| C10 | C9 | C8 | 105.4° | 107.8° |
| C10 | C9 | H5 | 127.3° | 126.1° |
| N12 | C8 | C9 | 108.5° | 108.2° |
| N12 | C8 | C3 | 125.3° | 126.0° |
| C9 | C8 | C3 | 126.1° | 125.9° |
| C8 | C9 | H5 | 127.3° | 126.2° |
| C8 | C3 | C4 | 120.4° | 120.1° |
| C8 | C3 | C2 | 119.6° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | C2 | 120.1° | 119.8° |
| C3 | C4 | H8 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H8 | 120.1° | 120.0° |
| C4 | C5 | H9 | 119.9° | 119.9° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | H7 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.2° |
| C5 | C6 | CL0 | 120.3° | 119.9° |
| C6 | C5 | H9 | 119.9° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.1° |
| C1 | C2 | H7 | 120.0° | 120.1° |
| C2 | C1 | H10 | 120.0° | 119.9° |
| C1 | C6 | CL0 | 119.8° | 119.9° |
| C6 | C1 | H10 | 120.0° | 120.0° |
| H1 | C16 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S17 | C16 | C14 | H1 | 120.0° | 120.0° |
| S17 | C16 | C14 | H2 | 120.1° | 120.0° |
| S17 | C16 | C14 | N13 | 98.7° | 179.7° |
| S17 | C16 | C14 | O15 | 80.5° | 0.0° |
| S17 | C16 | H1 | H2 | 119.9° | 120.0° |
| C16 | C14 | N13 | O15 | 179.2° | 179.7° |
| C16 | C14 | N13 | C10 | 178.7° | 179.7° |
| C14 | C16 | H1 | H2 | 119.9° | 120.0° |
| C14 | C16 | S17 | H3 | 180.0° | 180.0° |
| C16 | C14 | N13 | H4 | 1.2° | 0.3° |
| C14 | N13 | C10 | H4 | 180.0° | 180.0° |
| C14 | N13 | C10 | N11 | 123.2° | 179.7° |
| C14 | N13 | C10 | C9 | 57.4° | 0.0° |
| N13 | C14 | C16 | H1 | 21.3° | 59.7° |
| N13 | C14 | C16 | H2 | 141.2° | 60.3° |
| N13 | C10 | N11 | C9 | 179.5° | 179.7° |
| N13 | C10 | N11 | N12 | 179.9° | 180.0° |
| C10 | N13 | C14 | O15 | 2.1° | 0.0° |
| N13 | C10 | C9 | C8 | 179.4° | 180.0° |
| N13 | C10 | C9 | H5 | 0.6° | 0.0° |
| N13 | C10 | N11 | H6 | 0.1° | 0.0° |
| C10 | N11 | N12 | H6 | 180.0° | 180.0° |
| C10 | N11 | N12 | C8 | 1.0° | 0.1° |
| N11 | C10 | C9 | C8 | 0.0° | 0.3° |
| N11 | C10 | N13 | H4 | 56.8° | 0.3° |
| N11 | C10 | C9 | H5 | 179.9° | 179.8° |
| N12 | N11 | C10 | C9 | 0.6° | 0.3° |
| N11 | N12 | C8 | C9 | 1.0° | 0.0° |
| N11 | N12 | C8 | C3 | 179.6° | 179.9° |
| O15 | C14 | C16 | H1 | 159.5° | 120.0° |
| O15 | C14 | C16 | H2 | 39.6° | 120.0° |
| O15 | C14 | N13 | H4 | 178.0° | 180.0° |
| C10 | C9 | C8 | N12 | 0.6° | 0.2° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | C3 | 179.1° | 180.0° |
| C9 | C10 | N13 | H4 | 122.5° | 180.0° |
| C9 | C10 | N11 | H6 | 179.4° | 179.7° |
| N12 | C8 | C9 | C3 | 178.5° | 179.8° |
| N12 | C8 | C3 | C4 | 90.7° | 179.9° |
| N12 | C8 | C3 | C2 | 90.2° | 0.1° |
| N12 | C8 | C9 | H5 | 179.4° | 179.9° |
| C8 | N12 | N11 | H6 | 179.0° | 179.8° |
| C9 | C8 | C3 | C4 | 91.0° | 0.3° |
| C9 | C8 | C3 | C2 | 88.1° | 179.9° |
| C8 | C3 | C4 | C2 | 179.1° | 179.8° |
| C8 | C3 | C4 | C5 | 179.9° | 180.0° |
| C8 | C3 | C2 | C1 | 179.7° | 180.0° |
| C3 | C8 | C9 | H5 | 0.9° | 0.0° |
| C8 | C3 | C2 | H7 | 0.3° | 0.0° |
| C8 | C3 | C4 | H8 | 0.1° | 0.0° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.2° |
| C4 | C3 | C2 | H7 | 179.5° | 179.8° |
| C3 | C4 | C5 | H9 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.2° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.3° |
| C4 | C5 | C6 | CL0 | 179.9° | 180.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H8 | 179.2° | 179.8° |
| C3 | C2 | C1 | H10 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.3° |
| C5 | C6 | C1 | CL0 | 180.0° | 179.7° |
| C6 | C5 | C4 | H8 | 179.4° | 180.0° |
| C5 | C6 | C1 | H10 | 179.9° | 179.7° |
| C2 | C1 | C6 | H10 | 180.0° | 180.0° |
| C2 | C1 | C6 | CL0 | 179.8° | 180.0° |
| C6 | C1 | C2 | H7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H9 | 179.9° | 179.8° |
| CL0 | C6 | C5 | H9 | 0.1° | 0.1° |
| CL0 | C6 | C1 | H10 | 0.2° | 0.0° |
| H1 | C16 | S17 | H3 | 60.0° | 60.0° |
| H2 | C16 | S17 | H3 | 59.9° | 60.0° |
| H7 | C2 | C1 | H10 | 0.1° | 0.0° |
| H8 | C4 | C5 | H9 | 0.6° | 0.1° |
