JTL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| C1 | O12 | doub | 1.22Å | 1.23Å | |
| C2 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C17 | sing | 1.46Å | 1.47Å | |
| S4 | C7 | sing | 1.76Å | 1.78Å | Aromatic |
| S4 | C11 | sing | 1.76Å | 1.77Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | N8 | doub | 1.34Å | 1.34Å | Aromatic |
| C6 | C10 | sing | 1.42Å | 1.43Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.51Å | |
| C7 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| N8 | C18 | sing | 1.31Å | 1.30Å | Aromatic |
| N9 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| N9 | C19 | sing | 1.31Å | 1.32Å | Aromatic |
| C10 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 118.5° | 120.0° |
| C2 | C1 | O12 | 120.2° | 120.0° |
| C1 | C2 | C5 | 120.0° | 119.8° |
| C1 | C2 | C14 | 117.9° | 119.7° |
| N3 | C1 | O12 | 121.2° | 120.0° |
| C1 | N3 | C17 | 121.6° | 120.0° |
| C1 | N3 | H1 | 119.2° | 120.0° |
| C5 | C2 | C14 | 122.0° | 120.5° |
| C2 | C5 | C6 | 117.5° | 119.5° |
| C2 | C5 | H2 | 121.2° | 120.2° |
| C2 | C14 | C16 | 120.8° | 120.9° |
| C2 | C14 | H8 | 119.6° | 119.6° |
| N3 | C17 | C7 | 109.5° | 109.5° |
| C17 | N3 | H1 | 119.2° | 120.0° |
| N3 | C17 | H5 | 109.5° | 109.5° |
| N3 | C17 | H6 | 109.4° | 109.5° |
| C7 | S4 | C11 | 90.7° | 91.0° |
| S4 | C7 | C17 | 125.6° | 125.2° |
| S4 | C7 | C13 | 109.5° | 109.6° |
| S4 | C11 | C15 | 109.7° | 109.6° |
| S4 | C11 | H7 | 125.2° | 125.2° |
| C5 | C6 | N8 | 120.8° | 120.9° |
| C5 | C6 | C10 | 120.1° | 119.5° |
| C6 | C5 | H2 | 121.2° | 120.3° |
| N8 | C6 | C10 | 119.1° | 119.6° |
| C6 | N8 | C18 | 120.8° | 119.7° |
| C6 | C10 | N9 | 118.9° | 119.5° |
| C6 | C10 | C16 | 120.7° | 119.6° |
| C17 | C7 | C13 | 124.8° | 125.2° |
| C7 | C17 | H5 | 109.5° | 109.5° |
| C7 | C17 | H6 | 109.5° | 109.5° |
| C7 | C13 | C15 | 115.0° | 114.9° |
| C7 | C13 | H3 | 122.5° | 122.6° |
| N8 | C18 | C19 | 120.1° | 120.7° |
| N8 | C18 | H10 | 120.0° | 119.7° |
| C10 | N9 | C19 | 120.0° | 119.8° |
| N9 | C10 | C16 | 120.3° | 120.9° |
| N9 | C19 | C18 | 121.1° | 120.7° |
| N9 | C19 | H11 | 119.5° | 119.6° |
| C10 | C16 | C14 | 118.9° | 120.1° |
| C10 | C16 | H9 | 120.5° | 120.0° |
| C11 | C15 | C13 | 115.1° | 114.9° |
| C11 | C15 | H4 | 122.4° | 122.5° |
| C15 | C11 | H7 | 125.2° | 125.2° |
| C15 | C13 | H3 | 122.5° | 122.5° |
| C13 | C15 | H4 | 122.4° | 122.6° |
| C16 | C14 | H8 | 119.6° | 119.6° |
| C14 | C16 | H9 | 120.6° | 120.0° |
| C19 | C18 | H10 | 120.0° | 119.6° |
| C18 | C19 | H11 | 119.5° | 119.6° |
| H5 | C17 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | O12 | 177.4° | 179.9° |
| C1 | C2 | C5 | C14 | 178.4° | 180.0° |
| C2 | C1 | N3 | C17 | 179.9° | 180.0° |
| C1 | C2 | C5 | C6 | 178.7° | 180.0° |
| C1 | C2 | C14 | C16 | 178.9° | 179.5° |
| C2 | C1 | N3 | H1 | 0.1° | 0.2° |
| C1 | C2 | C5 | H2 | 1.3° | 0.3° |
| C1 | C2 | C14 | H8 | 1.1° | 0.0° |
| N3 | C1 | C2 | C5 | 167.6° | 180.0° |
| N3 | C1 | C2 | C14 | 10.9° | 0.1° |
| C1 | N3 | C17 | H1 | 180.0° | 179.8° |
| C1 | N3 | C17 | C7 | 76.8° | 179.8° |
| C1 | N3 | C17 | H5 | 163.2° | 59.8° |
| C1 | N3 | C17 | H6 | 43.2° | 60.2° |
| O12 | C1 | C2 | C5 | 9.8° | 0.0° |
| O12 | C1 | C2 | C14 | 171.7° | 180.0° |
| O12 | C1 | N3 | C17 | 2.5° | 0.1° |
| O12 | C1 | N3 | H1 | 177.5° | 179.7° |
| C2 | C5 | C6 | H2 | 180.0° | 179.7° |
| C2 | C5 | C6 | N8 | 179.0° | 179.8° |
| C2 | C5 | C6 | C10 | 0.4° | 0.3° |
| C5 | C2 | C14 | C16 | 0.4° | 0.5° |
| C5 | C2 | C14 | H8 | 179.5° | 180.0° |
| C14 | C2 | C5 | C6 | 0.2° | 0.0° |
| C2 | C14 | C16 | C10 | 0.7° | 0.8° |
| C2 | C14 | C16 | H8 | 180.0° | 179.5° |
| C14 | C2 | C5 | H2 | 179.7° | 179.8° |
| C2 | C14 | C16 | H9 | 179.3° | 179.7° |
| N3 | C17 | C7 | S4 | 152.1° | 89.7° |
| N3 | C17 | C7 | H5 | 120.0° | 120.0° |
| N3 | C17 | C7 | H6 | 120.0° | 120.0° |
| N3 | C17 | C7 | C13 | 28.0° | 90.0° |
| N3 | C17 | H5 | H6 | 120.0° | 120.0° |
| S4 | C7 | C17 | C13 | 179.8° | 179.6° |
| C7 | S4 | C11 | C15 | 0.3° | 0.4° |
| S4 | C7 | C13 | C15 | 0.4° | 0.3° |
| S4 | C7 | C13 | H3 | 179.6° | 179.7° |
| S4 | C7 | C17 | H5 | 87.9° | 150.3° |
| S4 | C7 | C17 | H6 | 32.2° | 30.4° |
| C7 | S4 | C11 | H7 | 179.7° | 180.0° |
| C11 | S4 | C7 | C17 | 179.8° | 179.9° |
| C11 | S4 | C7 | C13 | 0.4° | 0.4° |
| S4 | C11 | C15 | H7 | 180.0° | 179.6° |
| S4 | C11 | C15 | C13 | 0.1° | 0.3° |
| S4 | C11 | C15 | H4 | 179.9° | 179.7° |
| C5 | C6 | N8 | C10 | 178.6° | 180.0° |
| C5 | C6 | N8 | C18 | 179.6° | 179.9° |
| C5 | C6 | C10 | N9 | 179.5° | 180.0° |
| C5 | C6 | C10 | C16 | 0.7° | 0.0° |
| N8 | C6 | C10 | N9 | 1.8° | 0.0° |
| N8 | C6 | C10 | C16 | 179.3° | 179.9° |
| C6 | N8 | C18 | C19 | 0.7° | 0.1° |
| N8 | C6 | C5 | H2 | 1.0° | 0.0° |
| C6 | N8 | C18 | H10 | 179.3° | 180.0° |
| C10 | C6 | N8 | C18 | 1.8° | 0.1° |
| C6 | C10 | N9 | C16 | 178.9° | 179.9° |
| C6 | C10 | N9 | C19 | 0.8° | 0.0° |
| C6 | C10 | C16 | C14 | 0.8° | 0.6° |
| C10 | C6 | C5 | H2 | 179.6° | 180.0° |
| C6 | C10 | C16 | H9 | 179.2° | 180.0° |
| C17 | C7 | C13 | C15 | 179.7° | 180.0° |
| C7 | C17 | N3 | H1 | 103.2° | 0.0° |
| C17 | C7 | C13 | H3 | 0.2° | 0.0° |
| C7 | C17 | H5 | H6 | 120.0° | 120.0° |
| C7 | C13 | C15 | C11 | 0.2° | 0.0° |
| C7 | C13 | C15 | H3 | 180.0° | 179.9° |
| C7 | C13 | C15 | H4 | 179.8° | 180.0° |
| C13 | C7 | C17 | H5 | 92.0° | 30.0° |
| C13 | C7 | C17 | H6 | 148.0° | 150.0° |
| N8 | C18 | C19 | N9 | 0.4° | 0.1° |
| N8 | C18 | C19 | H10 | 180.0° | 179.9° |
| N8 | C18 | C19 | H11 | 179.6° | 179.9° |
| N9 | C10 | C16 | C14 | 179.7° | 179.5° |
| C10 | N9 | C19 | C18 | 0.3° | 0.0° |
| N9 | C10 | C16 | H9 | 0.3° | 0.0° |
| C10 | N9 | C19 | H11 | 179.7° | 179.9° |
| C19 | N9 | C10 | C16 | 179.7° | 179.9° |
| N9 | C19 | C18 | H11 | 180.0° | 179.9° |
| N9 | C19 | C18 | H10 | 179.6° | 180.0° |
| C10 | C16 | C14 | H9 | 180.0° | 179.5° |
| C10 | C16 | C14 | H8 | 179.2° | 179.7° |
| C11 | C15 | C13 | H4 | 180.0° | 180.0° |
| C11 | C15 | C13 | H3 | 179.8° | 180.0° |
| C13 | C15 | C11 | H7 | 179.9° | 179.9° |
| H1 | N3 | C17 | H5 | 16.8° | 120.0° |
| H1 | N3 | C17 | H6 | 136.8° | 120.0° |
| H3 | C13 | C15 | H4 | 0.2° | 0.1° |
| H4 | C15 | C11 | H7 | 0.2° | 0.1° |
| H8 | C14 | C16 | H9 | 0.7° | 0.3° |
| H10 | C18 | C19 | H11 | 0.4° | 0.0° |
