JT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O16 | sing | 1.43Å | 1.41Å | |
| O16 | C15 | sing | 1.36Å | 1.38Å | |
| C18 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| O07 | C08 | sing | 1.43Å | 1.40Å | |
| O07 | C06 | sing | 1.43Å | 1.41Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.52Å | |
| N10 | C11 | sing | 1.33Å | 1.45Å | Aromatic |
| N10 | C09 | doub | 1.30Å | 1.33Å | Aromatic |
| C11 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.56Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C04 | N03 | sing | 1.47Å | 1.51Å | |
| C09 | N03 | sing | 1.39Å | 1.45Å | |
| C09 | S21 | sing | 1.76Å | 1.77Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.73Å | Aromatic |
| C22 | C02 | sing | 1.51Å | 1.53Å | |
| N03 | C02 | sing | 1.35Å | 1.42Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | CL1 | sing | 1.80Å | 1.76Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O16 | C15 | 118.0° | 117.0° |
| O16 | C17 | H10 | 109.5° | 109.4° |
| O16 | C17 | H11 | 109.5° | 109.4° |
| O16 | C17 | H12 | 109.5° | 109.4° |
| O16 | C15 | C18 | 120.9° | 119.9° |
| O16 | C15 | C14 | 122.7° | 119.9° |
| C15 | C18 | C19 | 121.3° | 120.1° |
| C18 | C15 | C14 | 116.4° | 120.1° |
| C15 | C18 | H13 | 119.3° | 120.0° |
| C18 | C19 | C12 | 123.8° | 120.0° |
| C19 | C18 | H13 | 119.4° | 120.0° |
| C18 | C19 | H14 | 118.1° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.1° |
| C15 | C14 | H9 | 119.5° | 120.0° |
| C19 | C12 | C13 | 113.0° | 119.8° |
| C19 | C12 | C11 | 124.1° | 120.1° |
| C12 | C19 | H14 | 118.1° | 120.0° |
| C08 | O07 | C06 | 115.2° | 114.0° |
| O07 | C08 | H5 | 109.5° | 109.5° |
| O07 | C08 | H6 | 109.4° | 109.4° |
| O07 | C08 | H7 | 109.5° | 109.5° |
| O07 | C06 | C05 | 109.3° | 109.5° |
| O07 | C06 | H3 | 109.5° | 109.5° |
| O07 | C06 | H4 | 109.5° | 109.5° |
| C14 | C13 | C12 | 124.5° | 119.9° |
| C14 | C13 | H8 | 117.8° | 120.0° |
| C13 | C14 | H9 | 119.5° | 120.0° |
| C13 | C12 | C11 | 122.8° | 120.1° |
| C12 | C13 | H8 | 117.8° | 120.1° |
| C12 | C11 | N10 | 122.7° | 122.3° |
| C12 | C11 | C20 | 123.5° | 122.3° |
| C11 | N10 | C09 | 113.3° | 117.0° |
| N10 | C11 | C20 | 110.4° | 115.4° |
| N10 | C09 | N03 | 127.6° | 125.3° |
| N10 | C09 | S21 | 112.6° | 109.4° |
| C11 | C20 | S21 | 114.6° | 108.2° |
| C11 | C20 | H15 | 122.7° | 125.9° |
| C06 | C05 | C04 | 115.7° | 109.5° |
| C06 | C05 | H2 | 107.9° | 109.5° |
| C05 | C06 | H3 | 109.5° | 109.5° |
| C05 | C06 | H4 | 109.5° | 109.4° |
| C06 | C05 | H20 | 107.9° | 109.5° |
| C05 | C04 | N03 | 117.0° | 109.5° |
| C05 | C04 | H1 | 107.6° | 109.5° |
| C04 | C05 | H2 | 107.9° | 109.5° |
| C05 | C04 | H19 | 107.5° | 109.5° |
| C04 | C05 | H20 | 107.9° | 109.5° |
| C04 | N03 | C09 | 125.6° | 120.0° |
| C04 | N03 | C02 | 116.8° | 120.0° |
| N03 | C04 | H1 | 107.6° | 109.5° |
| N03 | C04 | H19 | 107.6° | 109.4° |
| N03 | C09 | S21 | 118.7° | 125.3° |
| C09 | N03 | C02 | 116.3° | 120.0° |
| C09 | S21 | C20 | 89.1° | 90.0° |
| S21 | C20 | H15 | 122.7° | 125.9° |
| C22 | C02 | N03 | 117.4° | 120.0° |
| C22 | C02 | O01 | 121.1° | 120.0° |
| C02 | C22 | H16 | 104.7° | 109.5° |
| C02 | C22 | H17 | 104.8° | 109.5° |
| C02 | C22 | CL1 | 127.6° | 109.5° |
| N03 | C02 | O01 | 120.2° | 120.1° |
| H1 | C04 | H19 | 109.5° | 109.5° |
| H2 | C05 | H20 | 109.4° | 109.5° |
| H3 | C06 | H4 | 109.5° | 109.4° |
| H5 | C08 | H6 | 109.4° | 109.5° |
| H5 | C08 | H7 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H10 | C17 | H12 | 109.5° | 109.6° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | CL1 | 104.8° | 109.4° |
| H17 | C22 | CL1 | 104.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O16 | C15 | C18 | 119.7° | 0.0° |
| C17 | O16 | C15 | C14 | 60.1° | 180.0° |
| O16 | C17 | H10 | H11 | 120.0° | 119.9° |
| O16 | C17 | H10 | H12 | 120.0° | 120.0° |
| O16 | C17 | H11 | H12 | 120.0° | 119.9° |
| O16 | C15 | C18 | C14 | 179.8° | 180.0° |
| O16 | C15 | C18 | C19 | 180.0° | 179.7° |
| O16 | C15 | C14 | C13 | 179.9° | 180.0° |
| O16 | C15 | C14 | H9 | 0.1° | 0.0° |
| C15 | O16 | C17 | H10 | 180.0° | 180.0° |
| C15 | O16 | C17 | H11 | 60.0° | 60.0° |
| C15 | O16 | C17 | H12 | 60.0° | 60.0° |
| O16 | C15 | C18 | H13 | 0.0° | 0.1° |
| C15 | C18 | C19 | H13 | 180.0° | 179.8° |
| C15 | C18 | C19 | C12 | 0.2° | 0.5° |
| C18 | C15 | C14 | C13 | 0.1° | 0.1° |
| C18 | C15 | C14 | H9 | 179.9° | 180.0° |
| C15 | C18 | C19 | H14 | 179.7° | 179.9° |
| C19 | C18 | C15 | C14 | 0.2° | 0.3° |
| C18 | C19 | C12 | H14 | 180.0° | 179.6° |
| C18 | C19 | C12 | C13 | 0.2° | 0.5° |
| C18 | C19 | C12 | C11 | 175.4° | 179.7° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C15 | C18 | H13 | 179.8° | 179.9° |
| C19 | C12 | C13 | C14 | 0.0° | 0.3° |
| C19 | C12 | C13 | C11 | 175.3° | 179.8° |
| C19 | C12 | C11 | N10 | 154.9° | 4.9° |
| C19 | C12 | C11 | C20 | 47.9° | 175.2° |
| C19 | C12 | C13 | H8 | 180.0° | 179.8° |
| C12 | C19 | C18 | H13 | 179.7° | 179.7° |
| C08 | O07 | C06 | C05 | 77.6° | 180.0° |
| C08 | O07 | C06 | H3 | 162.4° | 60.0° |
| C08 | O07 | C06 | H4 | 42.3° | 60.0° |
| O07 | C08 | H5 | H6 | 120.0° | 119.9° |
| O07 | C08 | H5 | H7 | 120.0° | 120.0° |
| O07 | C08 | H6 | H7 | 120.0° | 120.0° |
| O07 | C06 | C05 | H3 | 120.0° | 120.1° |
| O07 | C06 | C05 | H4 | 120.0° | 120.0° |
| O07 | C06 | C05 | C04 | 109.9° | 180.0° |
| O07 | C06 | C05 | H2 | 129.2° | 60.0° |
| O07 | C06 | H3 | H4 | 120.1° | 120.0° |
| C06 | O07 | C08 | H5 | 180.0° | 60.0° |
| C06 | O07 | C08 | H6 | 60.0° | 60.0° |
| C06 | O07 | C08 | H7 | 60.0° | 180.0° |
| O07 | C06 | C05 | H20 | 11.0° | 60.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 175.4° | 179.9° |
| C13 | C12 | C11 | N10 | 30.3° | 174.9° |
| C13 | C12 | C11 | C20 | 126.9° | 5.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C19 | H14 | 179.8° | 179.9° |
| C12 | C11 | N10 | C20 | 159.9° | 179.9° |
| C12 | C11 | N10 | C09 | 159.0° | 179.8° |
| C12 | C11 | C20 | S21 | 159.2° | 180.0° |
| C11 | C12 | C13 | H8 | 4.7° | 0.1° |
| C11 | C12 | C19 | H14 | 4.6° | 0.2° |
| C12 | C11 | C20 | H15 | 20.8° | 0.1° |
| C11 | N10 | C09 | N03 | 167.1° | 180.0° |
| C11 | N10 | C09 | S21 | 0.8° | 0.3° |
| N10 | C11 | C20 | S21 | 0.5° | 0.1° |
| N10 | C11 | C20 | H15 | 179.5° | 179.9° |
| C09 | N10 | C11 | C20 | 0.8° | 0.1° |
| N10 | C09 | N03 | C04 | 0.4° | 179.7° |
| N10 | C09 | N03 | S21 | 167.3° | 179.7° |
| N10 | C09 | S21 | C20 | 0.4° | 0.3° |
| N10 | C09 | N03 | C02 | 167.4° | 0.2° |
| C11 | C20 | S21 | C09 | 0.1° | 0.2° |
| C11 | C20 | S21 | H15 | 180.0° | 180.0° |
| C06 | C05 | C04 | H2 | 120.9° | 120.0° |
| C06 | C05 | C04 | H20 | 120.9° | 120.0° |
| C06 | C05 | C04 | N03 | 163.2° | 180.0° |
| C06 | C05 | C04 | H1 | 42.1° | 60.0° |
| C06 | C05 | H2 | H20 | 117.2° | 120.0° |
| C05 | C06 | H3 | H4 | 120.1° | 119.9° |
| C06 | C05 | C04 | H19 | 75.7° | 60.0° |
| C05 | C04 | N03 | H1 | 121.1° | 120.0° |
| C05 | C04 | N03 | H19 | 121.1° | 120.0° |
| C05 | C04 | N03 | C09 | 55.4° | 90.0° |
| C05 | C04 | N03 | C02 | 137.7° | 90.0° |
| C05 | C04 | H1 | H19 | 116.6° | 120.0° |
| C04 | C05 | H2 | H20 | 117.1° | 120.0° |
| C04 | C05 | C06 | H3 | 10.1° | 60.0° |
| C04 | C05 | C06 | H4 | 130.1° | 60.0° |
| C04 | N03 | C09 | C02 | 167.0° | 179.9° |
| C04 | N03 | C09 | S21 | 167.7° | 0.0° |
| C04 | N03 | C02 | C22 | 88.6° | 0.3° |
| C04 | N03 | C02 | O01 | 78.3° | 180.0° |
| N03 | C04 | H1 | H19 | 116.6° | 120.0° |
| N03 | C04 | C05 | H2 | 75.9° | 60.0° |
| N03 | C04 | C05 | H20 | 42.2° | 60.0° |
| N03 | C09 | S21 | C20 | 168.7° | 180.0° |
| C09 | N03 | C02 | C22 | 79.6° | 179.7° |
| C09 | N03 | C02 | O01 | 113.5° | 0.0° |
| C09 | N03 | C04 | H1 | 65.7° | 30.1° |
| C09 | N03 | C04 | H19 | 176.5° | 150.1° |
| S21 | C09 | N03 | C02 | 25.3° | 179.9° |
| C09 | S21 | C20 | H15 | 179.9° | 179.7° |
| C22 | C02 | N03 | O01 | 166.9° | 179.7° |
| C02 | C22 | H16 | H17 | 111.9° | 120.1° |
| C02 | C22 | H16 | CL1 | 136.2° | 120.0° |
| C02 | C22 | H17 | CL1 | 136.2° | 120.0° |
| C02 | N03 | C04 | H1 | 101.2° | 150.0° |
| N03 | C02 | C22 | H16 | 97.1° | 59.7° |
| N03 | C02 | C22 | H17 | 147.7° | 60.3° |
| N03 | C02 | C22 | CL1 | 25.3° | 179.7° |
| C02 | N03 | C04 | H19 | 16.6° | 30.0° |
| O01 | C02 | C22 | H16 | 69.7° | 120.0° |
| O01 | C02 | C22 | H17 | 45.5° | 120.0° |
| O01 | C02 | C22 | CL1 | 167.9° | 0.0° |
| H1 | C04 | C05 | H2 | 163.0° | 60.0° |
| H1 | C04 | C05 | H20 | 78.9° | 180.0° |
| H2 | C05 | C06 | H3 | 110.8° | 180.0° |
| H2 | C05 | C06 | H4 | 9.2° | 60.0° |
| H2 | C05 | C04 | H19 | 45.2° | 180.0° |
| H3 | C06 | C05 | H20 | 131.0° | 60.1° |
| H4 | C06 | C05 | H20 | 108.9° | 180.0° |
| H5 | C08 | H6 | H7 | 120.0° | 120.0° |
| H8 | C13 | C14 | H9 | 0.0° | 0.1° |
| H10 | C17 | H11 | H12 | 120.0° | 120.1° |
| H13 | C18 | C19 | H14 | 0.3° | 0.1° |
| H16 | C22 | H17 | CL1 | 111.9° | 120.0° |
| H19 | C04 | C05 | H20 | 163.3° | 60.0° |
