JT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C02 | sing | 1.76Å | 1.74Å | Aromatic |
| S01 | C16 | sing | 1.75Å | 1.73Å | Aromatic |
| N18 | C17 | doub | 1.31Å | 1.25Å | |
| C07 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.52Å | |
| C08 | S09 | sing | 1.81Å | 1.79Å | |
| C02 | C03 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.52Å | |
| C17 | N19 | sing | 1.38Å | 1.45Å | |
| C16 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C03 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C03 | C04 | doub | 1.42Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | N10 | sing | 1.39Å | 1.45Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| N13 | H13 | sing | 1.01Å | 1.00Å | |
| N13 | H14 | sing | 1.01Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N19 | H17 | sing | 0.97Å | 1.00Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å | |
| S09 | H19 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | S01 | C16 | 95.4° | 91.6° |
| S01 | C02 | C07 | 129.9° | 130.5° |
| S01 | C02 | C03 | 108.6° | 109.5° |
| S01 | C16 | C17 | 121.4° | 124.6° |
| S01 | C16 | C15 | 107.3° | 110.7° |
| N18 | C17 | C16 | 117.7° | 120.0° |
| N18 | C17 | N19 | 119.3° | 120.0° |
| C17 | N18 | H16 | 112.0° | 120.0° |
| C02 | C07 | C06 | 120.3° | 120.5° |
| C07 | C02 | C03 | 121.5° | 120.0° |
| C02 | C07 | H3 | 119.8° | 119.8° |
| C07 | C06 | C08 | 117.1° | 119.8° |
| C07 | C06 | C05 | 120.0° | 120.3° |
| C06 | C07 | H3 | 119.8° | 119.7° |
| C06 | C08 | S09 | 111.4° | 109.5° |
| C08 | C06 | C05 | 122.9° | 119.9° |
| C06 | C08 | H4 | 109.0° | 109.5° |
| C06 | C08 | H5 | 109.0° | 109.4° |
| S09 | C08 | H4 | 109.0° | 109.4° |
| S09 | C08 | H5 | 109.0° | 109.5° |
| C08 | S09 | H19 | 102.0° | 103.0° |
| C02 | C03 | C15 | 113.6° | 112.6° |
| C02 | C03 | C04 | 118.4° | 118.6° |
| C06 | C05 | C04 | 119.6° | 120.4° |
| C06 | C05 | H2 | 120.2° | 119.8° |
| C16 | C17 | N19 | 122.9° | 120.0° |
| C17 | C16 | C15 | 131.2° | 124.7° |
| C17 | N19 | H17 | 120.0° | 120.0° |
| C17 | N19 | H18 | 120.0° | 120.0° |
| C16 | C15 | C03 | 115.1° | 115.6° |
| C16 | C15 | H1 | 122.5° | 122.2° |
| C15 | C03 | C04 | 128.0° | 128.8° |
| C03 | C15 | H1 | 122.5° | 122.2° |
| C03 | C04 | C05 | 120.2° | 120.2° |
| C03 | C04 | N10 | 120.1° | 119.9° |
| C05 | C04 | N10 | 119.7° | 119.9° |
| C04 | C05 | H2 | 120.2° | 119.8° |
| C04 | N10 | C11 | 119.6° | 120.0° |
| C04 | N10 | H12 | 106.9° | 120.0° |
| N10 | C11 | C14 | 109.2° | 109.5° |
| N10 | C11 | C12 | 107.7° | 109.5° |
| N10 | C11 | H6 | 110.0° | 109.5° |
| C11 | N10 | H12 | 106.9° | 119.9° |
| C14 | C11 | C12 | 111.8° | 109.5° |
| C14 | C11 | H6 | 109.0° | 109.4° |
| C11 | C14 | H9 | 109.5° | 109.5° |
| C11 | C14 | H10 | 109.5° | 109.5° |
| C11 | C14 | H11 | 109.4° | 109.4° |
| C11 | C12 | N13 | 109.7° | 109.5° |
| C12 | C11 | H6 | 109.0° | 109.4° |
| C11 | C12 | H7 | 109.4° | 109.5° |
| C11 | C12 | H8 | 109.4° | 109.4° |
| N13 | C12 | H7 | 109.4° | 109.5° |
| N13 | C12 | H8 | 109.4° | 109.4° |
| C12 | N13 | H13 | 109.5° | 111.0° |
| C12 | N13 | H14 | 109.5° | 111.0° |
| H4 | C08 | H5 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H13 | N13 | H14 | 109.5° | 111.0° |
| H17 | N19 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C07 | C03 | 179.2° | 179.9° |
| S01 | C02 | C07 | C06 | 178.9° | 179.9° |
| C02 | S01 | C16 | C17 | 177.6° | 179.8° |
| C02 | S01 | C16 | C15 | 0.2° | 0.1° |
| S01 | C02 | C03 | C15 | 0.4° | 0.1° |
| S01 | C02 | C03 | C04 | 179.5° | 179.9° |
| S01 | C02 | C07 | H3 | 1.1° | 0.1° |
| S01 | C16 | C17 | N18 | 8.7° | 180.0° |
| C16 | S01 | C02 | C07 | 179.5° | 179.9° |
| C16 | S01 | C02 | C03 | 0.1° | 0.0° |
| S01 | C16 | C17 | C15 | 176.8° | 179.9° |
| S01 | C16 | C17 | N19 | 176.3° | 0.1° |
| S01 | C16 | C15 | C03 | 0.4° | 0.2° |
| S01 | C16 | C15 | H1 | 179.6° | 180.0° |
| N18 | C17 | C16 | N19 | 175.0° | 180.0° |
| N18 | C17 | C16 | C15 | 168.1° | 0.0° |
| N18 | C17 | N19 | H17 | 174.9° | 180.0° |
| N18 | C17 | N19 | H18 | 5.0° | 0.0° |
| C02 | C07 | C06 | H3 | 180.0° | 180.0° |
| C02 | C07 | C06 | C08 | 178.0° | 180.0° |
| C02 | C07 | C06 | C05 | 0.9° | 0.1° |
| C07 | C02 | C03 | C15 | 179.8° | 180.0° |
| C07 | C02 | C03 | C04 | 0.1° | 0.0° |
| C07 | C06 | C08 | C05 | 177.0° | 179.9° |
| C07 | C06 | C08 | S09 | 114.9° | 90.1° |
| C06 | C07 | C02 | C03 | 0.3° | 0.0° |
| C07 | C06 | C05 | C04 | 0.9° | 0.1° |
| C07 | C06 | C05 | H2 | 179.1° | 180.0° |
| C07 | C06 | C08 | H4 | 5.4° | 29.9° |
| C07 | C06 | C08 | H5 | 124.8° | 150.0° |
| C06 | C08 | S09 | H4 | 120.3° | 120.0° |
| C06 | C08 | S09 | H5 | 120.3° | 119.9° |
| C08 | C06 | C05 | C04 | 177.9° | 180.0° |
| C08 | C06 | C05 | H2 | 2.2° | 0.1° |
| C08 | C06 | C07 | H3 | 2.0° | 0.1° |
| C06 | C08 | H4 | H5 | 119.1° | 120.0° |
| C06 | C08 | S09 | H19 | 180.0° | 180.0° |
| S09 | C08 | C06 | C05 | 68.1° | 90.0° |
| S09 | C08 | H4 | H5 | 119.1° | 120.0° |
| C02 | C03 | C15 | C16 | 0.5° | 0.2° |
| C02 | C03 | C15 | C04 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | N10 | 179.7° | 180.0° |
| C02 | C03 | C15 | H1 | 179.5° | 180.0° |
| C03 | C02 | C07 | H3 | 179.7° | 180.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.1° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | N10 | 179.7° | 179.9° |
| C05 | C06 | C07 | H3 | 179.1° | 180.0° |
| C05 | C06 | C08 | H4 | 171.6° | 150.0° |
| C05 | C06 | C08 | H5 | 52.2° | 29.9° |
| C17 | C16 | C15 | C03 | 177.6° | 179.7° |
| C17 | C16 | C15 | H1 | 2.5° | 0.0° |
| C16 | C17 | N18 | H16 | 175.2° | 179.9° |
| C16 | C17 | N19 | H17 | 0.0° | 0.0° |
| C16 | C17 | N19 | H18 | 180.0° | 180.0° |
| N19 | C17 | C16 | C15 | 6.9° | 180.0° |
| N19 | C17 | N18 | H16 | 0.0° | 0.0° |
| C17 | N19 | H17 | H18 | 180.0° | 179.9° |
| C16 | C15 | C03 | H1 | 180.0° | 179.8° |
| C16 | C15 | C03 | C04 | 179.4° | 179.8° |
| C15 | C03 | C04 | C05 | 179.8° | 179.9° |
| C15 | C03 | C04 | N10 | 0.4° | 0.0° |
| C03 | C04 | C05 | N10 | 179.8° | 180.0° |
| C03 | C04 | N10 | C11 | 161.3° | 180.0° |
| C04 | C03 | C15 | H1 | 0.6° | 0.0° |
| C03 | C04 | C05 | H2 | 179.6° | 180.0° |
| C03 | C04 | N10 | H12 | 39.9° | 0.0° |
| C05 | C04 | N10 | C11 | 18.5° | 0.0° |
| C05 | C04 | N10 | H12 | 140.0° | 179.9° |
| C04 | N10 | C11 | H12 | 121.4° | 180.0° |
| C04 | N10 | C11 | C14 | 137.8° | 84.9° |
| C04 | N10 | C11 | C12 | 100.6° | 155.0° |
| N10 | C04 | C05 | H2 | 0.2° | 0.0° |
| C04 | N10 | C11 | H6 | 18.2° | 35.0° |
| N10 | C11 | C14 | C12 | 119.1° | 120.1° |
| N10 | C11 | C14 | H6 | 120.2° | 120.0° |
| N10 | C11 | C12 | H6 | 119.4° | 120.0° |
| N10 | C11 | C12 | N13 | 29.9° | 54.9° |
| N10 | C11 | C12 | H7 | 90.2° | 175.0° |
| N10 | C11 | C12 | H8 | 149.9° | 65.0° |
| N10 | C11 | C14 | H9 | 180.0° | 180.0° |
| N10 | C11 | C14 | H10 | 60.0° | 59.9° |
| N10 | C11 | C14 | H11 | 60.0° | 60.0° |
| C14 | C11 | C12 | H6 | 120.6° | 120.0° |
| C14 | C11 | C12 | N13 | 90.1° | 175.0° |
| C14 | C11 | C12 | H7 | 149.9° | 64.9° |
| C14 | C11 | C12 | H8 | 29.9° | 55.0° |
| C11 | C14 | H9 | H10 | 120.0° | 120.1° |
| C11 | C14 | H9 | H11 | 120.0° | 120.0° |
| C11 | C14 | H10 | H11 | 120.0° | 120.0° |
| C14 | C11 | N10 | H12 | 16.4° | 95.0° |
| C11 | C12 | N13 | H7 | 120.0° | 120.1° |
| C11 | C12 | N13 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H8 | 119.8° | 119.9° |
| C12 | C11 | C14 | H9 | 60.9° | 59.9° |
| C12 | C11 | C14 | H10 | 179.1° | 180.0° |
| C12 | C11 | C14 | H11 | 59.1° | 60.0° |
| C12 | C11 | N10 | H12 | 138.0° | 25.1° |
| C11 | C12 | N13 | H13 | 180.0° | 56.1° |
| C11 | C12 | N13 | H14 | 60.0° | 180.0° |
| N13 | C12 | C11 | H6 | 149.3° | 65.0° |
| N13 | C12 | H7 | H8 | 119.9° | 120.0° |
| C12 | N13 | H13 | H14 | 120.0° | 123.9° |
| H4 | C08 | S09 | H19 | 59.7° | 60.0° |
| H5 | C08 | S09 | H19 | 59.7° | 60.0° |
| H6 | C11 | C12 | H7 | 29.2° | 55.0° |
| H6 | C11 | C12 | H8 | 90.7° | 175.0° |
| H6 | C11 | C14 | H9 | 59.8° | 60.0° |
| H6 | C11 | C14 | H10 | 60.2° | 60.0° |
| H6 | C11 | C14 | H11 | 179.8° | 180.0° |
| H6 | C11 | N10 | H12 | 103.3° | 145.0° |
| H7 | C12 | N13 | H13 | 59.9° | 64.0° |
| H7 | C12 | N13 | H14 | 180.0° | 59.9° |
| H8 | C12 | N13 | H13 | 60.0° | 176.1° |
| H8 | C12 | N13 | H14 | 60.0° | 60.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
