A1BTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S23 | C18 | sing | 1.76Å | 1.61Å | Aromatic |
| S23 | C22 | sing | 1.76Å | 1.61Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | N05 | sing | 1.46Å | 1.44Å | |
| C04 | N05 | sing | 1.47Å | 1.45Å | |
| C04 | C03 | sing | 1.53Å | 1.49Å | |
| C18 | C19 | doub | 1.33Å | 1.44Å | Aromatic |
| N05 | C06 | sing | 1.34Å | 1.47Å | |
| C03 | C02 | sing | 1.51Å | 1.49Å | |
| C22 | C20 | doub | 1.33Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.52Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.78Å | |
| C06 | O16 | doub | 1.22Å | 1.18Å | |
| C06 | N07 | sing | 1.34Å | 1.47Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C02 | N07 | sing | 1.35Å | 1.45Å | |
| N07 | C08 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | sing | 1.40Å | 1.50Å | |
| C10 | C09 | doub | 1.36Å | 1.49Å | |
| C11 | C12 | doub | 1.35Å | 1.52Å | |
| C09 | C08 | sing | 1.51Å | 1.50Å | |
| C09 | C14 | sing | 1.41Å | 1.52Å | |
| C12 | N13 | sing | 1.36Å | 1.50Å | |
| C14 | N13 | sing | 1.35Å | 1.47Å | |
| C14 | O15 | doub | 1.22Å | 1.19Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | S23 | C22 | 100.5° | 91.0° |
| S23 | C18 | C17 | 123.3° | 125.2° |
| S23 | C18 | C19 | 110.4° | 109.7° |
| S23 | C22 | C20 | 110.2° | 109.6° |
| S23 | C22 | H4 | 124.9° | 125.2° |
| C18 | C17 | N05 | 110.9° | 109.5° |
| C17 | C18 | C19 | 126.3° | 125.1° |
| C18 | C17 | H2 | 109.1° | 109.5° |
| C18 | C17 | H3 | 109.1° | 109.5° |
| C17 | N05 | C04 | 120.1° | 119.5° |
| C17 | N05 | C06 | 118.4° | 119.6° |
| N05 | C17 | H2 | 109.1° | 109.5° |
| N05 | C17 | H3 | 109.1° | 109.5° |
| N05 | C04 | C03 | 119.7° | 109.5° |
| C04 | N05 | C06 | 121.5° | 120.9° |
| N05 | C04 | H6 | 106.9° | 109.4° |
| N05 | C04 | H14 | 106.9° | 109.4° |
| C04 | C03 | C02 | 118.6° | 109.2° |
| C04 | C03 | H5 | 107.2° | 109.5° |
| C03 | C04 | H6 | 106.9° | 109.5° |
| C04 | C03 | H13 | 107.1° | 109.6° |
| C03 | C04 | H14 | 106.9° | 109.4° |
| C18 | C19 | C20 | 108.7° | 114.9° |
| C18 | C19 | H11 | 125.6° | 122.6° |
| N05 | C06 | O16 | 119.6° | 119.2° |
| N05 | C06 | N07 | 119.1° | 121.5° |
| C03 | C02 | O01 | 119.7° | 120.0° |
| C03 | C02 | N07 | 120.6° | 119.9° |
| C02 | C03 | H5 | 107.1° | 109.5° |
| C02 | C03 | H13 | 107.2° | 109.5° |
| C22 | C20 | C19 | 110.2° | 114.9° |
| C22 | C20 | CL21 | 124.1° | 122.5° |
| C20 | C22 | H4 | 124.9° | 125.2° |
| C19 | C20 | CL21 | 125.7° | 122.5° |
| C20 | C19 | H11 | 125.7° | 122.6° |
| O16 | C06 | N07 | 121.3° | 119.2° |
| C06 | N07 | C02 | 120.6° | 121.1° |
| C06 | N07 | C08 | 119.3° | 119.5° |
| O01 | C02 | N07 | 119.7° | 120.1° |
| C02 | N07 | C08 | 120.1° | 119.4° |
| N07 | C08 | C09 | 108.3° | 109.5° |
| N07 | C08 | H7 | 109.8° | 109.5° |
| N07 | C08 | H8 | 109.8° | 109.5° |
| C11 | C10 | C09 | 119.2° | 119.2° |
| C10 | C11 | C12 | 119.6° | 119.9° |
| C11 | C10 | H1 | 120.4° | 120.3° |
| C10 | C11 | H9 | 120.2° | 120.0° |
| C10 | C09 | C08 | 121.7° | 120.3° |
| C10 | C09 | C14 | 121.3° | 119.4° |
| C09 | C10 | H1 | 120.4° | 120.4° |
| C11 | C12 | N13 | 120.3° | 120.7° |
| C12 | C11 | H9 | 120.2° | 120.0° |
| C11 | C12 | H10 | 119.8° | 119.7° |
| C08 | C09 | C14 | 117.0° | 120.3° |
| C09 | C08 | H7 | 109.8° | 109.5° |
| C09 | C08 | H8 | 109.8° | 109.4° |
| C09 | C14 | N13 | 119.4° | 120.0° |
| C09 | C14 | O15 | 120.0° | 120.0° |
| C12 | N13 | C14 | 120.2° | 120.8° |
| N13 | C12 | H10 | 119.9° | 119.6° |
| C12 | N13 | H12 | 119.9° | 119.7° |
| N13 | C14 | O15 | 120.7° | 120.0° |
| C14 | N13 | H12 | 119.9° | 119.6° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H5 | C03 | H13 | 109.5° | 109.5° |
| H6 | C04 | H14 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S23 | C18 | C17 | C19 | 179.8° | 179.8° |
| S23 | C18 | C17 | N05 | 177.4° | 90.2° |
| C18 | S23 | C22 | C20 | 1.4° | 0.1° |
| S23 | C18 | C19 | C20 | 0.2° | 0.2° |
| S23 | C18 | C17 | H2 | 62.4° | 29.8° |
| S23 | C18 | C17 | H3 | 57.2° | 149.8° |
| C18 | S23 | C22 | H4 | 178.6° | 179.8° |
| S23 | C18 | C19 | H11 | 179.8° | 180.0° |
| C22 | S23 | C18 | C17 | 179.0° | 179.9° |
| C22 | S23 | C18 | C19 | 0.9° | 0.0° |
| S23 | C22 | C20 | H4 | 180.0° | 179.9° |
| S23 | C22 | C20 | C19 | 1.4° | 0.2° |
| S23 | C22 | C20 | CL21 | 178.5° | 180.0° |
| C18 | C17 | N05 | H2 | 120.2° | 120.0° |
| C18 | C17 | N05 | H3 | 120.2° | 120.0° |
| C18 | C17 | N05 | C04 | 104.7° | 90.0° |
| C18 | C17 | N05 | C06 | 75.5° | 90.0° |
| C17 | C18 | C19 | C20 | 179.7° | 180.0° |
| C18 | C17 | H2 | H3 | 119.3° | 120.0° |
| C17 | C18 | C19 | H11 | 0.3° | 0.2° |
| C17 | N05 | C04 | C06 | 179.8° | 180.0° |
| C17 | N05 | C04 | C03 | 178.8° | 144.1° |
| N05 | C17 | C18 | C19 | 2.7° | 90.0° |
| C17 | N05 | C06 | O16 | 0.2° | 5.9° |
| C17 | N05 | C06 | N07 | 179.1° | 174.5° |
| N05 | C17 | H2 | H3 | 119.3° | 120.0° |
| C17 | N05 | C04 | H6 | 59.7° | 24.1° |
| C17 | N05 | C04 | H14 | 57.4° | 95.9° |
| N05 | C04 | C03 | H6 | 121.4° | 120.0° |
| N05 | C04 | C03 | H14 | 121.5° | 119.9° |
| N05 | C04 | C03 | C02 | 0.9° | 46.7° |
| C04 | N05 | C06 | O16 | 180.0° | 174.1° |
| C04 | N05 | C06 | N07 | 0.7° | 5.5° |
| C04 | N05 | C17 | H2 | 15.5° | 30.0° |
| C04 | N05 | C17 | H3 | 135.0° | 150.0° |
| N05 | C04 | C03 | H5 | 122.2° | 73.2° |
| N05 | C04 | H6 | H14 | 115.4° | 119.9° |
| N05 | C04 | C03 | H13 | 120.4° | 166.7° |
| C03 | C04 | N05 | C06 | 0.9° | 35.8° |
| C04 | C03 | C02 | H5 | 121.3° | 119.9° |
| C04 | C03 | C02 | H13 | 121.3° | 120.1° |
| C04 | C03 | C02 | O01 | 179.2° | 145.8° |
| C04 | C03 | C02 | N07 | 0.6° | 33.9° |
| C04 | C03 | H5 | H13 | 115.8° | 120.2° |
| C03 | C04 | H6 | H14 | 115.4° | 120.0° |
| C18 | C19 | C20 | C22 | 0.8° | 0.2° |
| C18 | C19 | C20 | H11 | 180.0° | 179.8° |
| C18 | C19 | C20 | CL21 | 179.1° | 180.0° |
| C19 | C18 | C17 | H2 | 117.5° | 150.0° |
| C19 | C18 | C17 | H3 | 123.0° | 30.0° |
| N05 | C06 | O16 | N07 | 179.2° | 179.5° |
| N05 | C06 | N07 | C02 | 0.4° | 12.5° |
| N05 | C06 | N07 | C08 | 179.6° | 167.7° |
| C06 | N05 | C17 | H2 | 164.3° | 150.0° |
| C06 | N05 | C17 | H3 | 44.8° | 30.0° |
| C06 | N05 | C04 | H6 | 120.5° | 155.9° |
| C06 | N05 | C04 | H14 | 122.4° | 84.1° |
| C03 | C02 | N07 | C06 | 0.4° | 3.8° |
| C03 | C02 | O01 | N07 | 179.8° | 179.6° |
| C03 | C02 | N07 | C08 | 179.6° | 175.9° |
| C02 | C03 | H5 | H13 | 115.9° | 120.1° |
| C02 | C03 | C04 | H6 | 120.6° | 166.7° |
| C02 | C03 | C04 | H14 | 122.3° | 73.3° |
| C22 | C20 | C19 | CL21 | 179.9° | 179.8° |
| C22 | C20 | C19 | H11 | 179.2° | 180.0° |
| C19 | C20 | C22 | H4 | 178.6° | 179.7° |
| CL21 | C20 | C22 | H4 | 1.5° | 0.1° |
| CL21 | C20 | C19 | H11 | 0.9° | 0.2° |
| O16 | C06 | N07 | C02 | 179.7° | 167.9° |
| O16 | C06 | N07 | C08 | 1.1° | 11.8° |
| C06 | N07 | C02 | O01 | 179.4° | 175.8° |
| C06 | N07 | C02 | C08 | 179.2° | 179.7° |
| C06 | N07 | C08 | C09 | 88.6° | 89.7° |
| C06 | N07 | C08 | H7 | 31.2° | 150.3° |
| C06 | N07 | C08 | H8 | 151.6° | 30.2° |
| O01 | C02 | N07 | C08 | 0.3° | 4.5° |
| O01 | C02 | C03 | H5 | 57.9° | 94.4° |
| O01 | C02 | C03 | H13 | 59.5° | 25.7° |
| C02 | N07 | C08 | C09 | 92.2° | 90.0° |
| N07 | C02 | C03 | H5 | 121.9° | 86.0° |
| C02 | N07 | C08 | H7 | 148.0° | 30.0° |
| C02 | N07 | C08 | H8 | 27.6° | 150.0° |
| N07 | C02 | C03 | H13 | 120.7° | 154.0° |
| N07 | C08 | C09 | C10 | 4.9° | 94.9° |
| N07 | C08 | C09 | H7 | 119.8° | 120.1° |
| N07 | C08 | C09 | H8 | 119.8° | 120.0° |
| N07 | C08 | C09 | C14 | 173.6° | 85.0° |
| N07 | C08 | H7 | H8 | 120.5° | 120.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 179.9° | 180.0° |
| C11 | C10 | C09 | C14 | 1.6° | 0.1° |
| C10 | C11 | C12 | N13 | 0.8° | 0.1° |
| C10 | C11 | C12 | H10 | 179.2° | 180.0° |
| C09 | C10 | C11 | C12 | 1.1° | 0.1° |
| C10 | C09 | C08 | C14 | 178.4° | 179.9° |
| C10 | C09 | C14 | N13 | 1.7° | 0.0° |
| C10 | C09 | C14 | O15 | 179.3° | 180.0° |
| C10 | C09 | C08 | H7 | 124.7° | 145.0° |
| C10 | C09 | C08 | H8 | 115.0° | 25.0° |
| C09 | C10 | C11 | H9 | 178.9° | 180.0° |
| C11 | C12 | N13 | H10 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.9° | 0.0° |
| C12 | C11 | C10 | H1 | 178.9° | 179.7° |
| C11 | C12 | N13 | H12 | 179.1° | 180.0° |
| C08 | C09 | C14 | N13 | 179.9° | 179.9° |
| C08 | C09 | C14 | O15 | 0.9° | 0.0° |
| C08 | C09 | C10 | H1 | 0.1° | 0.2° |
| C09 | C08 | H7 | H8 | 120.6° | 119.9° |
| C09 | C14 | N13 | C12 | 1.3° | 0.0° |
| C09 | C14 | N13 | O15 | 179.0° | 179.9° |
| C14 | C09 | C10 | H1 | 178.4° | 179.8° |
| C14 | C09 | C08 | H7 | 53.7° | 35.1° |
| C14 | C09 | C08 | H8 | 66.6° | 155.0° |
| C09 | C14 | N13 | H12 | 178.7° | 179.9° |
| C12 | N13 | C14 | H12 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 179.6° | 180.0° |
| N13 | C12 | C11 | H9 | 179.2° | 179.9° |
| C14 | N13 | C12 | H10 | 179.1° | 180.0° |
| O15 | C14 | N13 | H12 | 0.3° | 0.0° |
| H1 | C10 | C11 | H9 | 1.1° | 0.2° |
| H5 | C03 | C04 | H6 | 0.7° | 46.8° |
| H5 | C03 | C04 | H14 | 116.4° | 166.9° |
| H6 | C04 | C03 | H13 | 118.1° | 73.3° |
| H9 | C11 | C12 | H10 | 0.8° | 0.1° |
| H10 | C12 | N13 | H12 | 0.9° | 0.1° |
| H13 | C03 | C04 | H14 | 1.0° | 46.7° |
