TYG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | S11 | sing | 1.76Å | 1.77Å | |
| S11 | C10 | sing | 1.81Å | 1.83Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | N18 | sing | 1.36Å | 1.37Å | |
| C9 | N8 | doub | 1.30Å | 1.30Å | |
| N18 | C19 | sing | 1.35Å | 1.36Å | |
| N8 | C7 | sing | 1.36Å | 1.36Å | |
| C19 | O20 | doub | 1.22Å | 1.22Å | |
| C19 | C6 | sing | 1.47Å | 1.48Å | |
| C7 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N15 | C14 | 122.6° | 121.9° |
| N15 | C16 | C17 | 120.2° | 120.8° |
| N15 | C16 | H12 | 119.9° | 119.6° |
| N15 | C14 | C13 | 120.9° | 120.9° |
| N15 | C14 | H11 | 119.6° | 119.6° |
| C16 | C17 | C12 | 119.5° | 119.1° |
| C16 | C17 | H6 | 120.2° | 120.5° |
| C17 | C16 | H12 | 120.0° | 119.6° |
| C14 | C13 | C12 | 118.7° | 119.1° |
| C14 | C13 | H5 | 120.7° | 120.5° |
| C13 | C14 | H11 | 119.5° | 119.5° |
| C17 | C12 | C13 | 118.2° | 118.2° |
| C17 | C12 | S11 | 120.3° | 120.9° |
| C12 | C17 | H6 | 120.3° | 120.4° |
| C13 | C12 | S11 | 121.5° | 120.9° |
| C12 | C13 | H5 | 120.6° | 120.4° |
| C12 | S11 | C10 | 108.6° | 103.0° |
| S11 | C10 | C9 | 108.5° | 109.5° |
| S11 | C10 | H3 | 109.7° | 109.5° |
| S11 | C10 | H4 | 109.7° | 109.4° |
| C10 | C9 | N18 | 121.3° | 118.3° |
| C10 | C9 | N8 | 117.0° | 118.3° |
| C9 | C10 | H3 | 109.7° | 109.5° |
| C9 | C10 | H4 | 109.7° | 109.5° |
| N18 | C9 | N8 | 121.7° | 123.4° |
| C9 | N18 | C19 | 121.8° | 120.6° |
| C9 | N18 | H13 | 119.1° | 119.7° |
| C9 | N8 | C7 | 122.3° | 121.6° |
| N18 | C19 | O20 | 120.8° | 121.3° |
| N18 | C19 | C6 | 117.6° | 117.4° |
| C19 | N18 | H13 | 119.1° | 119.7° |
| N8 | C7 | C6 | 119.7° | 119.0° |
| N8 | C7 | C2 | 120.9° | 121.6° |
| O20 | C19 | C6 | 121.7° | 121.2° |
| C19 | C6 | C7 | 116.9° | 118.0° |
| C19 | C6 | C5 | 123.1° | 122.0° |
| C6 | C7 | C2 | 119.5° | 119.3° |
| C7 | C6 | C5 | 120.0° | 120.1° |
| C7 | C2 | C1 | 120.7° | 120.2° |
| C7 | C2 | C3 | 119.5° | 119.7° |
| C6 | C5 | C4 | 119.1° | 119.5° |
| C6 | C5 | H2 | 120.4° | 120.2° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C3 | C4 | 121.3° | 120.8° |
| C2 | C3 | H10 | 119.4° | 119.5° |
| C5 | C4 | C3 | 120.6° | 120.6° |
| C5 | C4 | H1 | 119.7° | 119.7° |
| C4 | C5 | H2 | 120.4° | 120.2° |
| C3 | C4 | H1 | 119.7° | 119.7° |
| C4 | C3 | H10 | 119.4° | 119.7° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | C17 | H12 | 180.0° | 179.7° |
| C16 | N15 | C14 | C13 | 0.2° | 0.0° |
| N15 | C16 | C17 | C12 | 0.3° | 0.6° |
| N15 | C16 | C17 | H6 | 179.7° | 179.9° |
| C16 | N15 | C14 | H11 | 179.8° | 180.0° |
| C14 | N15 | C16 | C17 | 0.2° | 0.3° |
| N15 | C14 | C13 | H11 | 180.0° | 179.9° |
| N15 | C14 | C13 | C12 | 0.2° | 0.0° |
| N15 | C14 | C13 | H5 | 179.8° | 179.7° |
| C14 | N15 | C16 | H12 | 179.8° | 180.0° |
| C16 | C17 | C12 | H6 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 0.7° | 0.6° |
| C16 | C17 | C12 | S11 | 179.8° | 179.4° |
| C14 | C13 | C12 | C17 | 0.7° | 0.3° |
| C14 | C13 | C12 | H5 | 180.0° | 179.7° |
| C14 | C13 | C12 | S11 | 179.7° | 179.7° |
| C17 | C12 | C13 | S11 | 179.1° | 179.9° |
| C17 | C12 | S11 | C10 | 125.3° | 0.0° |
| C17 | C12 | C13 | H5 | 179.3° | 180.0° |
| C12 | C17 | C16 | H12 | 179.7° | 179.7° |
| C13 | C12 | S11 | C10 | 55.7° | 180.0° |
| C13 | C12 | C17 | H6 | 179.3° | 180.0° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C12 | S11 | C10 | C9 | 144.4° | 180.0° |
| C12 | S11 | C10 | H3 | 24.5° | 60.0° |
| C12 | S11 | C10 | H4 | 95.8° | 60.0° |
| S11 | C12 | C13 | H5 | 0.3° | 0.0° |
| S11 | C12 | C17 | H6 | 0.2° | 0.0° |
| S11 | C10 | C9 | H3 | 119.9° | 120.0° |
| S11 | C10 | C9 | H4 | 119.8° | 119.9° |
| S11 | C10 | C9 | N18 | 120.7° | 180.0° |
| S11 | C10 | C9 | N8 | 58.2° | 0.0° |
| S11 | C10 | H3 | H4 | 120.4° | 120.0° |
| C10 | C9 | N18 | N8 | 178.8° | 180.0° |
| C10 | C9 | N18 | C19 | 179.3° | 180.0° |
| C10 | C9 | N8 | C7 | 179.1° | 180.0° |
| C9 | C10 | H3 | H4 | 120.4° | 120.0° |
| C10 | C9 | N18 | H13 | 0.7° | 0.0° |
| C9 | N18 | C19 | H13 | 180.0° | 180.0° |
| N18 | C9 | N8 | C7 | 0.3° | 0.0° |
| C9 | N18 | C19 | O20 | 179.2° | 180.0° |
| C9 | N18 | C19 | C6 | 0.2° | 0.0° |
| N18 | C9 | C10 | H3 | 0.8° | 60.0° |
| N18 | C9 | C10 | H4 | 119.5° | 60.1° |
| N8 | C9 | N18 | C19 | 0.5° | 0.0° |
| C9 | N8 | C7 | C6 | 0.2° | 0.0° |
| C9 | N8 | C7 | C2 | 179.2° | 180.0° |
| N8 | C9 | C10 | H3 | 178.1° | 120.0° |
| N8 | C9 | C10 | H4 | 61.6° | 120.0° |
| N8 | C9 | N18 | H13 | 179.5° | 180.0° |
| N18 | C19 | O20 | C6 | 178.9° | 180.0° |
| N18 | C19 | C6 | C7 | 0.2° | 0.0° |
| N18 | C19 | C6 | C5 | 179.8° | 180.0° |
| N8 | C7 | C6 | C19 | 0.4° | 0.0° |
| N8 | C7 | C6 | C2 | 179.5° | 180.0° |
| N8 | C7 | C6 | C5 | 179.9° | 180.0° |
| N8 | C7 | C2 | C1 | 0.6° | 0.0° |
| N8 | C7 | C2 | C3 | 179.6° | 179.8° |
| O20 | C19 | C6 | C7 | 178.7° | 180.0° |
| O20 | C19 | C6 | C5 | 0.9° | 0.0° |
| O20 | C19 | N18 | H13 | 0.8° | 0.0° |
| C19 | C6 | C7 | C5 | 179.6° | 180.0° |
| C19 | C6 | C7 | C2 | 179.0° | 180.0° |
| C19 | C6 | C5 | C4 | 179.6° | 180.0° |
| C19 | C6 | C5 | H2 | 0.5° | 0.0° |
| C6 | C19 | N18 | H13 | 179.8° | 180.0° |
| C6 | C7 | C2 | C1 | 179.9° | 180.0° |
| C6 | C7 | C2 | C3 | 1.0° | 0.3° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C2 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C2 | C1 | C3 | 178.9° | 179.7° |
| C7 | C2 | C3 | C4 | 0.8° | 0.5° |
| C7 | C2 | C1 | H7 | 90.5° | 89.9° |
| C7 | C2 | C1 | H8 | 149.4° | 150.0° |
| C7 | C2 | C1 | H9 | 29.5° | 30.0° |
| C7 | C2 | C3 | H10 | 179.2° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 179.7° | 179.8° |
| C2 | C1 | H7 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 119.9° | 120.0° |
| C1 | C2 | C3 | H10 | 0.3° | 0.3° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | H10 | 180.0° | 179.5° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H7 | 90.5° | 89.8° |
| C3 | C2 | C1 | H8 | 29.5° | 30.3° |
| C3 | C2 | C1 | H9 | 149.5° | 150.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | H10 | 179.8° | 180.0° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| H1 | C4 | C5 | H2 | 0.2° | 0.0° |
| H1 | C4 | C3 | H10 | 0.2° | 0.2° |
| H5 | C13 | C14 | H11 | 0.2° | 0.3° |
| H6 | C17 | C16 | H12 | 0.3° | 0.3° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
