X2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C10 | sing | 1.35Å | 1.40Å | |
| O09 | C07 | doub | 1.22Å | 1.19Å | |
| CL1 | C06 | sing | 1.74Å | 1.78Å | |
| C10 | C08 | doub | 1.35Å | 1.46Å | |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C07 | C08 | sing | 1.47Å | 1.53Å | |
| C07 | C01 | sing | 1.48Å | 1.53Å | |
| O15 | C11 | doub | 1.21Å | 1.18Å | |
| C08 | C13 | sing | 1.51Å | 1.51Å | |
| C11 | N12 | sing | 1.34Å | 1.49Å | |
| C06 | C01 | doub | 1.40Å | 1.53Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.53Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.54Å | Aromatic |
| C13 | N12 | sing | 1.47Å | 1.49Å | |
| C13 | C17 | sing | 1.53Å | 1.49Å | |
| C22 | C05 | sing | 1.51Å | 1.54Å | |
| N12 | C16 | sing | 1.47Å | 1.47Å | |
| C05 | C04 | doub | 1.38Å | 1.52Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.53Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.52Å | Aromatic |
| C04 | CL2 | sing | 1.74Å | 1.77Å | |
| C16 | C21 | sing | 1.53Å | 1.53Å | |
| C16 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.08Å | 1.08Å | |
| C03 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O14 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C10 | C08 | 125.6° | 125.4° |
| O14 | C10 | C11 | 124.9° | 125.4° |
| C10 | O14 | H17 | 109.5° | 114.0° |
| O09 | C07 | C08 | 121.5° | 120.0° |
| O09 | C07 | C01 | 121.2° | 120.0° |
| CL1 | C06 | C01 | 118.0° | 120.1° |
| CL1 | C06 | C05 | 121.9° | 120.1° |
| C08 | C10 | C11 | 107.9° | 109.1° |
| C10 | C08 | C07 | 123.3° | 126.6° |
| C10 | C08 | C13 | 109.1° | 106.8° |
| C10 | C11 | O15 | 124.2° | 125.0° |
| C10 | C11 | N12 | 108.4° | 110.0° |
| C08 | C07 | C01 | 117.3° | 120.0° |
| C07 | C08 | C13 | 123.6° | 126.6° |
| C07 | C01 | C06 | 117.8° | 120.2° |
| C07 | C01 | C02 | 121.2° | 120.2° |
| O15 | C11 | N12 | 127.3° | 125.0° |
| C08 | C13 | N12 | 106.2° | 106.2° |
| C08 | C13 | C17 | 110.0° | 110.1° |
| C08 | C13 | H2 | 109.9° | 110.2° |
| C11 | N12 | C13 | 108.3° | 107.9° |
| C11 | N12 | C16 | 126.6° | 126.1° |
| C01 | C06 | C05 | 120.0° | 119.9° |
| C06 | C01 | C02 | 121.0° | 119.7° |
| C06 | C05 | C22 | 120.9° | 119.9° |
| C06 | C05 | C04 | 118.8° | 120.1° |
| C01 | C02 | C03 | 118.5° | 119.9° |
| C01 | C02 | H13 | 120.7° | 120.1° |
| N12 | C13 | C17 | 110.2° | 110.1° |
| C13 | N12 | C16 | 125.0° | 126.0° |
| N12 | C13 | H2 | 110.2° | 110.1° |
| C17 | C13 | H2 | 110.2° | 110.1° |
| C13 | C17 | H3 | 109.5° | 109.5° |
| C13 | C17 | H4 | 109.4° | 109.5° |
| C13 | C17 | H5 | 109.5° | 109.4° |
| C22 | C05 | C04 | 120.3° | 119.9° |
| C05 | C22 | H10 | 109.5° | 109.5° |
| C05 | C22 | H11 | 109.5° | 109.4° |
| C05 | C22 | H12 | 109.5° | 109.5° |
| N12 | C16 | C21 | 128.4° | 117.4° |
| N12 | C16 | C20 | 131.5° | 117.4° |
| N12 | C16 | H16 | 110.0° | 115.6° |
| C05 | C04 | C03 | 121.5° | 120.3° |
| C05 | C04 | CL2 | 119.2° | 119.8° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C03 | C02 | H13 | 120.7° | 120.0° |
| C02 | C03 | H14 | 119.9° | 120.0° |
| C03 | C04 | CL2 | 119.3° | 119.9° |
| C04 | C03 | H14 | 120.0° | 119.9° |
| C21 | C16 | C20 | 59.8° | 60.0° |
| C16 | C21 | C20 | 60.0° | 60.0° |
| C16 | C21 | H8 | 120.0° | 117.5° |
| C16 | C21 | H9 | 120.0° | 117.5° |
| C21 | C16 | H16 | 109.1° | 117.6° |
| C16 | C20 | C21 | 60.1° | 60.0° |
| C16 | C20 | H6 | 120.0° | 117.4° |
| C16 | C20 | H7 | 120.0° | 117.5° |
| C20 | C16 | H16 | 109.1° | 117.6° |
| C21 | C20 | H6 | 120.0° | 117.5° |
| C21 | C20 | H7 | 120.0° | 117.5° |
| C20 | C21 | H8 | 120.0° | 117.5° |
| C20 | C21 | H9 | 120.0° | 117.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 115.5° |
| H8 | C21 | H9 | 109.5° | 115.6° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H10 | C22 | H12 | 109.4° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C10 | C08 | C11 | 166.0° | 179.7° |
| O14 | C10 | C08 | C07 | 9.9° | 0.3° |
| O14 | C10 | C11 | O15 | 13.0° | 0.3° |
| O14 | C10 | C08 | C13 | 168.1° | 179.7° |
| O14 | C10 | C11 | N12 | 167.8° | 179.7° |
| O09 | C07 | C08 | C10 | 18.3° | 65.4° |
| O09 | C07 | C08 | C01 | 179.7° | 179.9° |
| O09 | C07 | C08 | C13 | 173.4° | 114.6° |
| O09 | C07 | C01 | C06 | 81.4° | 5.4° |
| O09 | C07 | C01 | C02 | 98.7° | 174.3° |
| CL1 | C06 | C01 | C07 | 0.3° | 0.2° |
| CL1 | C06 | C01 | C05 | 179.1° | 180.0° |
| CL1 | C06 | C01 | C02 | 179.9° | 180.0° |
| CL1 | C06 | C05 | C22 | 0.4° | 0.0° |
| CL1 | C06 | C05 | C04 | 179.6° | 180.0° |
| C10 | C08 | C07 | C13 | 155.1° | 180.0° |
| C10 | C08 | C07 | C01 | 161.4° | 114.5° |
| C08 | C10 | C11 | O15 | 179.1° | 180.0° |
| C08 | C10 | C11 | N12 | 1.7° | 0.0° |
| C10 | C08 | C13 | N12 | 1.8° | 0.0° |
| C10 | C08 | C13 | C17 | 117.4° | 119.2° |
| C10 | C08 | C13 | H2 | 121.0° | 119.2° |
| C08 | C10 | O14 | H17 | 1.7° | 180.0° |
| C11 | C10 | C08 | C07 | 156.1° | 180.0° |
| C10 | C11 | O15 | N12 | 179.1° | 180.0° |
| C11 | C10 | C08 | C13 | 2.1° | 0.0° |
| C10 | C11 | N12 | C13 | 0.5° | 0.0° |
| C10 | C11 | N12 | C16 | 179.9° | 179.9° |
| C11 | C10 | O14 | H17 | 162.0° | 0.3° |
| C08 | C07 | C01 | C06 | 98.9° | 174.7° |
| C08 | C07 | C01 | C02 | 81.0° | 5.6° |
| C07 | C08 | C13 | N12 | 156.3° | 180.0° |
| C07 | C08 | C13 | C17 | 84.4° | 60.8° |
| C07 | C08 | C13 | H2 | 37.1° | 60.8° |
| C01 | C07 | C08 | C13 | 6.3° | 65.5° |
| C07 | C01 | C06 | C02 | 179.9° | 179.8° |
| C07 | C01 | C06 | C05 | 179.4° | 179.8° |
| C07 | C01 | C02 | C03 | 179.4° | 179.8° |
| C07 | C01 | C02 | H13 | 0.6° | 0.3° |
| O15 | C11 | N12 | C13 | 179.7° | 180.0° |
| O15 | C11 | N12 | C16 | 0.9° | 0.1° |
| C08 | C13 | N12 | C11 | 0.8° | 0.0° |
| C08 | C13 | N12 | C17 | 119.1° | 119.2° |
| C08 | C13 | N12 | H2 | 119.0° | 119.3° |
| C08 | C13 | C17 | H2 | 121.4° | 121.7° |
| C08 | C13 | N12 | C16 | 178.6° | 180.0° |
| C08 | C13 | C17 | H3 | 180.0° | 171.8° |
| C08 | C13 | C17 | H4 | 60.0° | 68.3° |
| C08 | C13 | C17 | H5 | 60.0° | 51.8° |
| C11 | N12 | C13 | C16 | 179.4° | 180.0° |
| C11 | N12 | C13 | C17 | 118.3° | 119.2° |
| C11 | N12 | C16 | C21 | 71.0° | 60.0° |
| C11 | N12 | C16 | C20 | 152.0° | 8.6° |
| C11 | N12 | C13 | H2 | 119.8° | 119.3° |
| C11 | N12 | C16 | H16 | 66.1° | 154.3° |
| C01 | C06 | C05 | C22 | 179.4° | 179.9° |
| C01 | C06 | C05 | C04 | 0.6° | 0.0° |
| C06 | C01 | C02 | C03 | 0.7° | 0.0° |
| C06 | C01 | C02 | H13 | 179.3° | 180.0° |
| C05 | C06 | C01 | C02 | 0.8° | 0.0° |
| C06 | C05 | C22 | C04 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | CL2 | 179.7° | 180.0° |
| C06 | C05 | C22 | H10 | 90.0° | 90.0° |
| C06 | C05 | C22 | H11 | 150.0° | 30.0° |
| C06 | C05 | C22 | H12 | 30.0° | 150.0° |
| C01 | C02 | C03 | H13 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C02 | C03 | H14 | 179.6° | 180.0° |
| N12 | C13 | C17 | H2 | 121.9° | 121.6° |
| C13 | N12 | C16 | C21 | 108.3° | 120.0° |
| C13 | N12 | C16 | C20 | 27.2° | 171.4° |
| N12 | C13 | C17 | H3 | 63.3° | 55.1° |
| N12 | C13 | C17 | H4 | 176.7° | 175.0° |
| N12 | C13 | C17 | H5 | 56.7° | 64.9° |
| C13 | N12 | C16 | H16 | 114.6° | 25.6° |
| C17 | C13 | N12 | C16 | 62.3° | 60.9° |
| C13 | C17 | H3 | H4 | 120.0° | 120.0° |
| C13 | C17 | H3 | H5 | 120.0° | 120.0° |
| C13 | C17 | H4 | H5 | 120.0° | 120.0° |
| C22 | C05 | C04 | C03 | 179.7° | 179.9° |
| C22 | C05 | C04 | CL2 | 0.3° | 0.0° |
| C05 | C22 | H10 | H11 | 120.0° | 120.0° |
| C05 | C22 | H10 | H12 | 120.0° | 120.0° |
| C05 | C22 | H11 | H12 | 120.0° | 120.0° |
| N12 | C16 | C21 | C20 | 121.1° | 107.4° |
| N12 | C16 | C21 | H16 | 137.4° | 145.0° |
| N12 | C16 | C20 | H16 | 142.1° | 145.1° |
| C16 | N12 | C13 | H2 | 59.6° | 60.7° |
| N12 | C16 | C20 | H6 | 7.0° | 145.1° |
| N12 | C16 | C20 | H7 | 134.1° | 0.1° |
| N12 | C16 | C21 | H8 | 129.4° | 0.1° |
| N12 | C16 | C21 | H9 | 11.6° | 145.1° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | CL2 | 180.0° | 180.0° |
| C04 | C05 | C22 | H10 | 90.0° | 90.0° |
| C04 | C05 | C22 | H11 | 30.0° | 150.0° |
| C04 | C05 | C22 | H12 | 150.0° | 30.0° |
| C05 | C04 | C03 | H14 | 179.8° | 179.9° |
| C02 | C03 | C04 | H14 | 180.0° | 180.0° |
| C02 | C03 | C04 | CL2 | 179.8° | 180.0° |
| C04 | C03 | C02 | H13 | 179.5° | 180.0° |
| CL2 | C04 | C03 | H14 | 0.2° | 0.0° |
| C21 | C16 | C20 | H16 | 101.5° | 107.5° |
| C16 | C21 | C20 | H8 | 109.5° | 107.5° |
| C16 | C21 | C20 | H9 | 109.5° | 107.5° |
| C21 | C16 | C20 | H6 | 109.5° | 107.5° |
| C21 | C16 | C20 | H7 | 109.5° | 107.5° |
| C16 | C21 | H8 | H9 | 144.7° | 145.7° |
| C16 | C20 | H6 | H7 | 144.7° | 145.7° |
| C21 | C20 | H6 | H7 | 144.7° | 145.7° |
| C20 | C21 | H8 | H9 | 144.7° | 145.7° |
| H2 | C13 | C17 | H3 | 58.6° | 66.6° |
| H2 | C13 | C17 | H4 | 61.4° | 53.4° |
| H2 | C13 | C17 | H5 | 178.6° | 173.5° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H6 | C20 | C21 | H8 | 141.0° | 145.0° |
| H6 | C20 | C21 | H9 | 0.0° | 0.0° |
| H6 | C20 | C16 | H16 | 149.0° | 0.0° |
| H7 | C20 | C21 | H8 | 0.0° | 0.0° |
| H7 | C20 | C21 | H9 | 141.0° | 145.0° |
| H7 | C20 | C16 | H16 | 8.0° | 145.0° |
| H8 | C21 | C16 | H16 | 8.0° | 144.9° |
| H9 | C21 | C16 | H16 | 149.0° | 0.1° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C02 | C03 | H14 | 0.5° | 0.0° |
