T92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.27Å | |
| N02 | C05 | sing | 1.47Å | 1.37Å | |
| N02 | C03 | sing | 1.47Å | 1.38Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C06 | N07 | sing | 1.47Å | 1.45Å | |
| C04 | N07 | sing | 1.47Å | 1.45Å | |
| N07 | C08 | sing | 1.40Å | 1.46Å | |
| O32 | C29 | doub | 1.22Å | 1.18Å | |
| C08 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.47Å | 1.56Å | |
| C29 | O28 | sing | 1.35Å | 1.42Å | |
| C31 | C30 | doub | 1.33Å | 1.55Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | O28 | sing | 1.36Å | 1.37Å | |
| C27 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.44Å | |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | N21 | sing | 1.40Å | 1.47Å | |
| N14 | C15 | sing | 1.39Å | 1.52Å | |
| N33 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N33 | C20 | sing | 1.33Å | 1.36Å | Aromatic |
| C15 | N16 | sing | 1.33Å | 1.33Å | Aromatic |
| N21 | C20 | sing | 1.39Å | 1.51Å | |
| C20 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| N16 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.80Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C05 | 110.6° | 111.0° |
| C01 | N02 | C03 | 110.0° | 111.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| C05 | N02 | C03 | 119.0° | 110.9° |
| N02 | C05 | C06 | 118.5° | 109.3° |
| N02 | C05 | H9 | 107.2° | 109.5° |
| N02 | C05 | H10 | 107.2° | 109.5° |
| N02 | C03 | C04 | 116.2° | 109.3° |
| N02 | C03 | H5 | 107.8° | 109.5° |
| N02 | C03 | H6 | 107.8° | 109.5° |
| C05 | C06 | N07 | 115.9° | 109.4° |
| C06 | C05 | H9 | 107.2° | 109.5° |
| C06 | C05 | H10 | 107.2° | 109.5° |
| C05 | C06 | H11 | 107.8° | 109.4° |
| C05 | C06 | H12 | 107.8° | 109.5° |
| C03 | C04 | N07 | 113.9° | 109.4° |
| C04 | C03 | H5 | 107.8° | 109.4° |
| C04 | C03 | H6 | 107.8° | 109.5° |
| C03 | C04 | H7 | 108.3° | 109.5° |
| C03 | C04 | H8 | 108.3° | 109.5° |
| C06 | N07 | C04 | 110.8° | 110.8° |
| C06 | N07 | C08 | 122.5° | 111.0° |
| N07 | C06 | H11 | 107.9° | 109.5° |
| N07 | C06 | H12 | 107.8° | 109.5° |
| C04 | N07 | C08 | 121.5° | 111.0° |
| N07 | C04 | H7 | 108.4° | 109.5° |
| N07 | C04 | H8 | 108.4° | 109.4° |
| N07 | C08 | C09 | 120.5° | 120.0° |
| N07 | C08 | C11 | 119.4° | 120.0° |
| O32 | C29 | C30 | 118.0° | 120.0° |
| O32 | C29 | O28 | 118.9° | 120.1° |
| C09 | C08 | C11 | 120.1° | 120.0° |
| C08 | C09 | C10 | 119.9° | 120.0° |
| C08 | C09 | H13 | 120.0° | 120.1° |
| C08 | C11 | C12 | 119.8° | 120.0° |
| C08 | C11 | H15 | 120.1° | 120.0° |
| C09 | C10 | C13 | 120.0° | 120.0° |
| C10 | C09 | H13 | 120.1° | 119.9° |
| C09 | C10 | H14 | 120.0° | 120.0° |
| C26 | C25 | C24 | 120.3° | 120.1° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C26 | C25 | H22 | 119.8° | 119.9° |
| C25 | C26 | H23 | 119.6° | 120.0° |
| C25 | C24 | C23 | 119.4° | 120.2° |
| C25 | C24 | H21 | 120.3° | 119.9° |
| C24 | C25 | H22 | 119.8° | 120.0° |
| C26 | C27 | O28 | 120.1° | 120.0° |
| C26 | C27 | C22 | 118.8° | 119.9° |
| C27 | C26 | H23 | 119.6° | 120.0° |
| C30 | C29 | O28 | 123.0° | 120.0° |
| C29 | C30 | C31 | 110.0° | 120.0° |
| C29 | C30 | H24 | 125.0° | 120.0° |
| C29 | O28 | C27 | 114.2° | 117.0° |
| C31 | C30 | H24 | 125.0° | 120.0° |
| C30 | C31 | H26 | 120.0° | 120.0° |
| C30 | C31 | H27 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | H15 | 120.1° | 120.0° |
| C11 | C12 | H16 | 119.8° | 120.0° |
| C10 | C13 | C12 | 119.9° | 120.0° |
| C10 | C13 | N14 | 121.7° | 120.0° |
| C13 | C10 | H14 | 120.0° | 120.0° |
| C24 | C23 | C22 | 120.5° | 120.0° |
| C24 | C23 | H20 | 119.8° | 120.0° |
| C23 | C24 | H21 | 120.3° | 119.9° |
| O28 | C27 | C22 | 121.1° | 120.1° |
| C27 | C22 | C23 | 120.3° | 119.8° |
| C27 | C22 | N21 | 119.1° | 120.1° |
| C12 | C13 | N14 | 118.4° | 120.0° |
| C13 | C12 | H16 | 119.9° | 120.0° |
| C13 | N14 | C15 | 124.8° | 120.0° |
| C13 | N14 | H17 | 117.6° | 120.0° |
| C23 | C22 | N21 | 120.7° | 120.0° |
| C22 | C23 | H20 | 119.7° | 120.0° |
| C22 | N21 | C20 | 123.8° | 120.1° |
| C22 | N21 | H19 | 118.1° | 120.0° |
| N14 | C15 | N33 | 121.3° | 119.2° |
| N14 | C15 | N16 | 117.0° | 119.2° |
| C15 | N14 | H17 | 117.6° | 120.0° |
| C15 | N33 | C20 | 120.1° | 120.6° |
| N33 | C15 | N16 | 121.7° | 121.7° |
| N33 | C20 | N21 | 121.7° | 120.5° |
| N33 | C20 | C18 | 119.0° | 119.0° |
| C15 | N16 | C17 | 122.0° | 120.9° |
| N21 | C20 | C18 | 119.3° | 120.5° |
| C20 | N21 | H19 | 118.1° | 120.0° |
| C20 | C18 | C17 | 119.4° | 118.5° |
| C20 | C18 | CL19 | 121.0° | 120.7° |
| N16 | C17 | C18 | 117.7° | 119.3° |
| N16 | C17 | H18 | 121.1° | 120.3° |
| C17 | C18 | CL19 | 119.6° | 120.8° |
| C18 | C17 | H18 | 121.2° | 120.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.4° | 109.5° |
| H9 | C05 | H10 | 109.4° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.5° |
| H26 | C31 | H27 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C05 | C03 | 128.7° | 123.8° |
| C01 | N02 | C05 | C06 | 153.7° | 176.8° |
| C01 | N02 | C03 | C04 | 161.6° | 176.8° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | N02 | C03 | H5 | 77.4° | 56.9° |
| C01 | N02 | C03 | H6 | 40.7° | 63.2° |
| C01 | N02 | C05 | H9 | 32.4° | 63.2° |
| C01 | N02 | C05 | H10 | 85.0° | 56.9° |
| N02 | C05 | C06 | H9 | 121.3° | 120.0° |
| N02 | C05 | C06 | H10 | 121.3° | 119.9° |
| C05 | N02 | C03 | C04 | 32.6° | 59.4° |
| N02 | C05 | C06 | N07 | 30.4° | 58.4° |
| C05 | N02 | C01 | H1 | 180.0° | 60.0° |
| C05 | N02 | C01 | H2 | 60.0° | 180.0° |
| C05 | N02 | C01 | H3 | 60.0° | 60.0° |
| C05 | N02 | C03 | H5 | 153.6° | 179.3° |
| C05 | N02 | C03 | H6 | 88.3° | 60.6° |
| N02 | C05 | H9 | H10 | 115.9° | 120.1° |
| N02 | C05 | C06 | H11 | 151.3° | 178.4° |
| N02 | C05 | C06 | H12 | 90.5° | 61.6° |
| C03 | N02 | C05 | C06 | 24.9° | 59.4° |
| N02 | C03 | C04 | H5 | 121.0° | 120.0° |
| N02 | C03 | C04 | H6 | 121.0° | 120.0° |
| N02 | C03 | C04 | N07 | 46.3° | 58.4° |
| C03 | N02 | C01 | H1 | 46.6° | 63.7° |
| C03 | N02 | C01 | H2 | 166.6° | 56.2° |
| C03 | N02 | C01 | H3 | 73.5° | 176.2° |
| N02 | C03 | H5 | H6 | 116.9° | 120.2° |
| N02 | C03 | C04 | H7 | 74.3° | 61.5° |
| N02 | C03 | C04 | H8 | 167.0° | 178.3° |
| C03 | N02 | C05 | H9 | 96.4° | 60.6° |
| C03 | N02 | C05 | H10 | 146.2° | 179.3° |
| C05 | C06 | N07 | H11 | 120.9° | 119.9° |
| C05 | C06 | N07 | H12 | 120.9° | 120.0° |
| C05 | C06 | N07 | C04 | 42.6° | 59.4° |
| C05 | C06 | N07 | C08 | 162.5° | 176.8° |
| C06 | C05 | H9 | H10 | 115.9° | 120.1° |
| C05 | C06 | H11 | H12 | 117.1° | 120.0° |
| C03 | C04 | N07 | C06 | 50.2° | 59.3° |
| C03 | C04 | N07 | H7 | 120.7° | 120.0° |
| C03 | C04 | N07 | H8 | 120.7° | 120.0° |
| C03 | C04 | N07 | C08 | 154.6° | 176.8° |
| C04 | C03 | H5 | H6 | 116.9° | 120.0° |
| C03 | C04 | H7 | H8 | 117.9° | 120.1° |
| C06 | N07 | C04 | C08 | 155.2° | 123.9° |
| C06 | N07 | C08 | C09 | 7.6° | 56.2° |
| C06 | N07 | C08 | C11 | 172.0° | 123.5° |
| C06 | N07 | C04 | H7 | 70.4° | 60.7° |
| C06 | N07 | C04 | H8 | 170.9° | 179.3° |
| N07 | C06 | C05 | H9 | 90.9° | 61.5° |
| N07 | C06 | C05 | H10 | 151.7° | 178.3° |
| N07 | C06 | H11 | H12 | 117.1° | 120.1° |
| C04 | N07 | C08 | C09 | 144.7° | 179.9° |
| C04 | N07 | C08 | C11 | 35.8° | 0.3° |
| N07 | C04 | C03 | H5 | 167.3° | 178.4° |
| N07 | C04 | C03 | H6 | 74.6° | 61.6° |
| N07 | C04 | H7 | H8 | 118.0° | 120.0° |
| C04 | N07 | C06 | H11 | 163.5° | 179.2° |
| C04 | N07 | C06 | H12 | 78.4° | 60.7° |
| N07 | C08 | C09 | C11 | 179.6° | 179.7° |
| N07 | C08 | C09 | C10 | 180.0° | 180.0° |
| N07 | C08 | C11 | C12 | 179.8° | 180.0° |
| C08 | N07 | C04 | H7 | 84.8° | 63.2° |
| C08 | N07 | C04 | H8 | 33.9° | 56.8° |
| C08 | N07 | C06 | H11 | 41.6° | 56.9° |
| C08 | N07 | C06 | H12 | 76.5° | 63.2° |
| N07 | C08 | C09 | H13 | 0.0° | 0.1° |
| N07 | C08 | C11 | H15 | 0.2° | 0.0° |
| O32 | C29 | C30 | O28 | 179.5° | 180.0° |
| O32 | C29 | C30 | C31 | 56.8° | 0.0° |
| O32 | C29 | O28 | C27 | 10.7° | 5.2° |
| O32 | C29 | C30 | H24 | 123.2° | 180.0° |
| C08 | C09 | C10 | H13 | 180.0° | 179.9° |
| C09 | C08 | C11 | C12 | 0.2° | 0.3° |
| C08 | C09 | C10 | C13 | 0.7° | 0.1° |
| C08 | C09 | C10 | H14 | 179.3° | 179.9° |
| C09 | C08 | C11 | H15 | 179.8° | 179.7° |
| C11 | C08 | C09 | C10 | 0.4° | 0.4° |
| C08 | C11 | C12 | H15 | 180.0° | 180.0° |
| C08 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C08 | C09 | H13 | 179.6° | 179.7° |
| C08 | C11 | C12 | H16 | 179.7° | 180.0° |
| C09 | C10 | C13 | H14 | 180.0° | 180.0° |
| C09 | C10 | C13 | C12 | 0.8° | 0.2° |
| C09 | C10 | C13 | N14 | 179.7° | 180.0° |
| C26 | C25 | C24 | H22 | 180.0° | 179.8° |
| C25 | C26 | C27 | H23 | 180.0° | 179.7° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C25 | C26 | C27 | O28 | 179.8° | 180.0° |
| C25 | C26 | C27 | C22 | 0.1° | 0.6° |
| C26 | C25 | C24 | H21 | 179.8° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.3° |
| C25 | C24 | C23 | H21 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C25 | C24 | C23 | H20 | 179.9° | 179.9° |
| C24 | C25 | C26 | H23 | 179.8° | 180.0° |
| C26 | C27 | O28 | C29 | 79.6° | 97.0° |
| C26 | C27 | O28 | C22 | 180.0° | 179.4° |
| C26 | C27 | C22 | C23 | 0.0° | 0.5° |
| C26 | C27 | C22 | N21 | 179.7° | 179.7° |
| C27 | C26 | C25 | H22 | 179.8° | 179.9° |
| C29 | C30 | C31 | H24 | 180.0° | 180.0° |
| C30 | C29 | O28 | C27 | 168.8° | 174.8° |
| C29 | C30 | C31 | H26 | 180.0° | 0.0° |
| C29 | C30 | C31 | H27 | 0.0° | 180.0° |
| O28 | C29 | C30 | C31 | 122.7° | 180.0° |
| C29 | O28 | C27 | C22 | 100.4° | 82.4° |
| O28 | C29 | C30 | H24 | 57.3° | 0.0° |
| C30 | C31 | H26 | H27 | 180.0° | 180.0° |
| C11 | C12 | C13 | C10 | 0.6° | 0.3° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 179.6° | 180.0° |
| C10 | C13 | C12 | N14 | 179.0° | 179.8° |
| C10 | C13 | N14 | C15 | 21.0° | 146.8° |
| C13 | C10 | C09 | H13 | 179.3° | 180.0° |
| C10 | C13 | C12 | H16 | 179.4° | 179.7° |
| C10 | C13 | N14 | H17 | 159.0° | 33.3° |
| C24 | C23 | C22 | C27 | 0.0° | 0.2° |
| C24 | C23 | C22 | H20 | 180.0° | 180.0° |
| C24 | C23 | C22 | N21 | 179.7° | 180.0° |
| C23 | C24 | C25 | H22 | 179.8° | 179.8° |
| O28 | C27 | C22 | C23 | 179.9° | 180.0° |
| O28 | C27 | C22 | N21 | 0.4° | 0.3° |
| O28 | C27 | C26 | H23 | 0.2° | 0.3° |
| C27 | C22 | C23 | N21 | 179.7° | 179.8° |
| C27 | C22 | N21 | C20 | 133.5° | 158.2° |
| C27 | C22 | N21 | H19 | 46.5° | 21.8° |
| C27 | C22 | C23 | H20 | 180.0° | 179.8° |
| C22 | C27 | C26 | H23 | 179.9° | 179.7° |
| C12 | C13 | N14 | C15 | 160.1° | 33.4° |
| C12 | C13 | C10 | H14 | 179.2° | 179.7° |
| C13 | C12 | C11 | H15 | 179.7° | 180.0° |
| C12 | C13 | N14 | H17 | 19.9° | 146.5° |
| C13 | N14 | C15 | H17 | 180.0° | 179.9° |
| C13 | N14 | C15 | N33 | 15.0° | 175.3° |
| C13 | N14 | C15 | N16 | 165.3° | 5.0° |
| N14 | C13 | C10 | H14 | 0.3° | 0.0° |
| N14 | C13 | C12 | H16 | 0.4° | 0.0° |
| C23 | C22 | N21 | C20 | 46.8° | 22.0° |
| C23 | C22 | N21 | H19 | 133.2° | 158.0° |
| C22 | C23 | C24 | H21 | 179.9° | 180.0° |
| C22 | N21 | C20 | N33 | 26.3° | 6.1° |
| C22 | N21 | C20 | H19 | 180.0° | 180.0° |
| C22 | N21 | C20 | C18 | 153.9° | 174.1° |
| N21 | C22 | C23 | H20 | 0.3° | 0.0° |
| N14 | C15 | N33 | N16 | 179.6° | 179.7° |
| N14 | C15 | N33 | C20 | 180.0° | 179.8° |
| N14 | C15 | N16 | C17 | 179.9° | 180.0° |
| C15 | N33 | C20 | N21 | 179.8° | 179.8° |
| C15 | N33 | C20 | C18 | 0.3° | 0.5° |
| N33 | C15 | N16 | C17 | 0.3° | 0.3° |
| N33 | C15 | N14 | H17 | 165.0° | 4.6° |
| C20 | N33 | C15 | N16 | 0.4° | 0.5° |
| N33 | C20 | N21 | C18 | 179.9° | 179.7° |
| N33 | C20 | C18 | C17 | 0.1° | 0.3° |
| N33 | C20 | C18 | CL19 | 179.9° | 179.8° |
| N33 | C20 | N21 | H19 | 153.7° | 173.9° |
| C15 | N16 | C17 | C18 | 0.1° | 0.1° |
| N16 | C15 | N14 | H17 | 14.7° | 175.1° |
| C15 | N16 | C17 | H18 | 179.9° | 180.0° |
| N21 | C20 | C18 | C17 | 180.0° | 180.0° |
| N21 | C20 | C18 | CL19 | 0.1° | 0.0° |
| C20 | C18 | C17 | N16 | 0.0° | 0.1° |
| C20 | C18 | C17 | CL19 | 180.0° | 180.0° |
| C20 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C20 | N21 | H19 | 26.2° | 5.8° |
| N16 | C17 | C18 | H18 | 180.0° | 179.9° |
| N16 | C17 | C18 | CL19 | 180.0° | 180.0° |
| CL19 | C18 | C17 | H18 | 0.1° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H5 | C03 | C04 | H7 | 46.7° | 58.4° |
| H5 | C03 | C04 | H8 | 72.0° | 61.7° |
| H6 | C03 | C04 | H7 | 164.7° | 178.5° |
| H6 | C03 | C04 | H8 | 46.1° | 58.3° |
| H9 | C05 | C06 | H11 | 30.0° | 58.4° |
| H9 | C05 | C06 | H12 | 148.2° | 178.5° |
| H10 | C05 | C06 | H11 | 87.4° | 61.7° |
| H10 | C05 | C06 | H12 | 30.8° | 58.3° |
| H13 | C09 | C10 | H14 | 0.7° | 0.0° |
| H15 | C11 | C12 | H16 | 0.3° | 0.0° |
| H20 | C23 | C24 | H21 | 0.1° | 0.0° |
| H21 | C24 | C25 | H22 | 0.2° | 0.2° |
| H22 | C25 | C26 | H23 | 0.2° | 0.2° |
| H24 | C30 | C31 | H26 | 0.0° | 180.0° |
| H24 | C30 | C31 | H27 | 180.0° | 0.1° |
