A1BVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL11 | C10 | sing | 1.74Å | 1.78Å | |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| N16 | N15 | doub | 1.29Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.35Å | 1.37Å | Aromatic |
| N15 | N14 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.41Å | |
| C17 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.41Å | Aromatic |
| N14 | C22 | sing | 1.38Å | 1.36Å | Aromatic |
| N14 | C13 | sing | 1.40Å | 1.35Å | |
| C22 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C05 | C13 | doub | 1.38Å | 1.43Å | |
| C05 | N04 | sing | 1.38Å | 1.34Å | |
| C13 | C23 | sing | 1.42Å | 1.43Å | |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | N04 | sing | 1.46Å | 1.61Å | |
| C03 | C02 | sing | 1.51Å | 1.59Å | |
| N04 | C36 | sing | 1.34Å | 1.26Å | |
| C33 | C34 | doub | 1.36Å | 1.41Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | O24 | doub | 1.22Å | 1.37Å | |
| C23 | N25 | sing | 1.35Å | 1.36Å | |
| C34 | C35 | sing | 1.40Å | 1.44Å | Aromatic |
| C36 | N25 | sing | 1.34Å | 1.45Å | |
| C36 | O37 | doub | 1.22Å | 1.19Å | |
| C32 | C31 | doub | 1.36Å | 1.47Å | Aromatic |
| N25 | C26 | sing | 1.40Å | 1.26Å | |
| C02 | C01 | doub | 1.31Å | 1.32Å | |
| C35 | C26 | doub | 1.41Å | 1.45Å | Aromatic |
| C35 | C30 | sing | 1.42Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.40Å | 1.44Å | Aromatic |
| C30 | C29 | doub | 1.40Å | 1.44Å | Aromatic |
| C27 | N28 | doub | 1.33Å | 1.48Å | Aromatic |
| C29 | N28 | sing | 1.31Å | 1.25Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| C34 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL11 | C10 | C09 | 118.8° | 119.9° |
| CL11 | C10 | C12 | 118.9° | 120.0° |
| C09 | C10 | C12 | 122.3° | 120.1° |
| C10 | C09 | C08 | 118.5° | 120.3° |
| C10 | C09 | H10 | 120.7° | 119.9° |
| C10 | C12 | C06 | 119.7° | 119.8° |
| C10 | C12 | H11 | 120.1° | 120.1° |
| C09 | C08 | C07 | 119.4° | 120.2° |
| C09 | C08 | H9 | 120.3° | 119.9° |
| C08 | C09 | H10 | 120.8° | 119.9° |
| C12 | C06 | C07 | 117.8° | 119.7° |
| C12 | C06 | C05 | 120.2° | 120.2° |
| C06 | C12 | H11 | 120.1° | 120.1° |
| N15 | N16 | C17 | 107.6° | 110.4° |
| N16 | N15 | N14 | 107.8° | 109.5° |
| N16 | C17 | C18 | 131.7° | 133.1° |
| N16 | C17 | C22 | 108.6° | 107.7° |
| N15 | N14 | C22 | 108.3° | 106.4° |
| N15 | N14 | C13 | 125.1° | 126.8° |
| C08 | C07 | C06 | 122.3° | 119.9° |
| C08 | C07 | H8 | 118.9° | 120.1° |
| C07 | C08 | H9 | 120.3° | 119.9° |
| C07 | C06 | C05 | 122.0° | 120.2° |
| C06 | C07 | H8 | 118.9° | 120.1° |
| C06 | C05 | C13 | 122.7° | 120.4° |
| C06 | C05 | N04 | 125.4° | 120.4° |
| C18 | C17 | C22 | 119.7° | 119.2° |
| C17 | C18 | C19 | 119.1° | 119.9° |
| C17 | C18 | H12 | 120.4° | 120.0° |
| C17 | C22 | N14 | 107.6° | 106.1° |
| C17 | C22 | C21 | 120.9° | 119.9° |
| C18 | C19 | C20 | 121.1° | 120.8° |
| C19 | C18 | H12 | 120.4° | 120.1° |
| C18 | C19 | H13 | 119.4° | 119.6° |
| C22 | N14 | C13 | 126.3° | 126.8° |
| N14 | C22 | C21 | 131.5° | 134.0° |
| N14 | C13 | C05 | 127.7° | 120.7° |
| N14 | C13 | C23 | 113.9° | 120.6° |
| C22 | C21 | C20 | 119.5° | 119.7° |
| C22 | C21 | H2 | 120.3° | 120.1° |
| C13 | C05 | N04 | 111.9° | 119.2° |
| C05 | C13 | C23 | 118.4° | 118.8° |
| C05 | N04 | C03 | 116.4° | 119.7° |
| C05 | N04 | C36 | 131.8° | 120.4° |
| C13 | C23 | O24 | 126.7° | 120.3° |
| C13 | C23 | N25 | 125.1° | 119.5° |
| C19 | C20 | C21 | 119.6° | 120.5° |
| C19 | C20 | H1 | 120.2° | 119.8° |
| C20 | C19 | H13 | 119.5° | 119.6° |
| N04 | C03 | C02 | 110.9° | 109.5° |
| C03 | N04 | C36 | 111.5° | 119.8° |
| N04 | C03 | H6 | 109.1° | 109.5° |
| N04 | C03 | H7 | 109.1° | 109.4° |
| C03 | C02 | C01 | 122.5° | 120.0° |
| C03 | C02 | H5 | 118.7° | 119.9° |
| C02 | C03 | H6 | 109.1° | 109.5° |
| C02 | C03 | H7 | 109.1° | 109.5° |
| N04 | C36 | N25 | 119.6° | 121.4° |
| N04 | C36 | O37 | 123.5° | 119.3° |
| C34 | C33 | C32 | 121.7° | 121.0° |
| C33 | C34 | C35 | 119.7° | 119.5° |
| C34 | C33 | H18 | 119.2° | 119.5° |
| C33 | C34 | H19 | 120.1° | 120.2° |
| C33 | C32 | C31 | 120.2° | 121.0° |
| C33 | C32 | H17 | 119.9° | 119.5° |
| C32 | C33 | H18 | 119.1° | 119.5° |
| C21 | C20 | H1 | 120.2° | 119.7° |
| C20 | C21 | H2 | 120.2° | 120.2° |
| O24 | C23 | N25 | 108.2° | 120.2° |
| C23 | N25 | C36 | 112.8° | 120.8° |
| C23 | N25 | C26 | 129.7° | 119.6° |
| C34 | C35 | C26 | 121.7° | 122.2° |
| C34 | C35 | C30 | 120.2° | 119.6° |
| C35 | C34 | H19 | 120.1° | 120.2° |
| N25 | C36 | O37 | 116.6° | 119.3° |
| C36 | N25 | C26 | 117.4° | 119.6° |
| C32 | C31 | C30 | 118.4° | 119.5° |
| C32 | C31 | H16 | 120.8° | 120.3° |
| C31 | C32 | H17 | 119.9° | 119.5° |
| N25 | C26 | C35 | 122.2° | 120.8° |
| N25 | C26 | C27 | 117.8° | 120.8° |
| C02 | C01 | H3 | 120.0° | 120.0° |
| C02 | C01 | H4 | 120.0° | 120.0° |
| C01 | C02 | H5 | 118.7° | 120.0° |
| C26 | C35 | C30 | 118.1° | 118.2° |
| C35 | C26 | C27 | 119.9° | 118.4° |
| C35 | C30 | C31 | 119.8° | 119.4° |
| C35 | C30 | C29 | 118.9° | 118.7° |
| C26 | C27 | N28 | 119.0° | 121.6° |
| C26 | C27 | H14 | 120.5° | 119.2° |
| C31 | C30 | C29 | 121.3° | 122.0° |
| C30 | C31 | H16 | 120.8° | 120.2° |
| C30 | C29 | N28 | 125.2° | 120.2° |
| C30 | C29 | H15 | 117.4° | 119.9° |
| C27 | N28 | C29 | 118.7° | 122.8° |
| N28 | C27 | H14 | 120.5° | 119.2° |
| N28 | C29 | H15 | 117.4° | 119.9° |
| H3 | C01 | H4 | 120.0° | 119.9° |
| H6 | C03 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL11 | C10 | C09 | C12 | 179.9° | 179.8° |
| CL11 | C10 | C09 | C08 | 179.9° | 179.7° |
| CL11 | C10 | C12 | C06 | 179.5° | 179.8° |
| CL11 | C10 | C09 | H10 | 0.0° | 0.2° |
| CL11 | C10 | C12 | H11 | 0.5° | 0.3° |
| C10 | C09 | C08 | H10 | 180.0° | 179.9° |
| C09 | C10 | C12 | C06 | 0.4° | 0.0° |
| C10 | C09 | C08 | C07 | 0.8° | 0.0° |
| C10 | C09 | C08 | H9 | 179.2° | 179.9° |
| C09 | C10 | C12 | H11 | 179.6° | 180.0° |
| C12 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C12 | C06 | H11 | 180.0° | 180.0° |
| C10 | C12 | C06 | C07 | 0.4° | 0.0° |
| C10 | C12 | C06 | C05 | 179.8° | 180.0° |
| C12 | C10 | C09 | H10 | 179.8° | 180.0° |
| C09 | C08 | C07 | H9 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.8° | 0.0° |
| C09 | C08 | C07 | H8 | 179.2° | 180.0° |
| C12 | C06 | C07 | C08 | 0.2° | 0.1° |
| C12 | C06 | C07 | C05 | 179.4° | 180.0° |
| C12 | C06 | C05 | C13 | 73.4° | 58.9° |
| C12 | C06 | C05 | N04 | 110.0° | 121.1° |
| C12 | C06 | C07 | H8 | 179.8° | 180.0° |
| N15 | N16 | C17 | C18 | 178.9° | 179.9° |
| N15 | N16 | C17 | C22 | 0.7° | 0.4° |
| N16 | N15 | N14 | C22 | 2.0° | 0.3° |
| N16 | N15 | N14 | C13 | 176.1° | 179.8° |
| C17 | N16 | N15 | N14 | 1.7° | 0.4° |
| N16 | C17 | C18 | C22 | 179.6° | 179.7° |
| N16 | C17 | C18 | C19 | 178.0° | 179.7° |
| N16 | C17 | C22 | N14 | 0.6° | 0.2° |
| N16 | C17 | C22 | C21 | 179.5° | 179.8° |
| N16 | C17 | C18 | H12 | 2.0° | 0.3° |
| N15 | N14 | C22 | C17 | 1.6° | 0.0° |
| N15 | N14 | C22 | C13 | 173.9° | 179.9° |
| N15 | N14 | C22 | C21 | 179.6° | 180.0° |
| N15 | N14 | C13 | C05 | 92.0° | 62.8° |
| N15 | N14 | C13 | C23 | 87.3° | 117.5° |
| C08 | C07 | C06 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 179.2° | 179.9° |
| C07 | C08 | C09 | H10 | 179.3° | 179.9° |
| C07 | C06 | C05 | C13 | 107.3° | 121.1° |
| C07 | C06 | C05 | N04 | 69.4° | 58.9° |
| C06 | C07 | C08 | H9 | 179.2° | 180.0° |
| C07 | C06 | C12 | H11 | 179.6° | 180.0° |
| C06 | C05 | C13 | N14 | 1.6° | 0.2° |
| C06 | C05 | C13 | N04 | 177.0° | 180.0° |
| C06 | C05 | C13 | C23 | 179.1° | 179.9° |
| C06 | C05 | N04 | C03 | 2.9° | 0.0° |
| C06 | C05 | N04 | C36 | 176.3° | 180.0° |
| C05 | C06 | C07 | H8 | 0.8° | 0.0° |
| C05 | C06 | C12 | H11 | 0.2° | 0.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C18 | C17 | C22 | N14 | 179.7° | 180.0° |
| C18 | C17 | C22 | C21 | 0.8° | 0.0° |
| C17 | C18 | C19 | C20 | 2.8° | 0.0° |
| C17 | C18 | C19 | H13 | 177.2° | 180.0° |
| C22 | C17 | C18 | C19 | 2.4° | 0.0° |
| C17 | C22 | N14 | C21 | 178.8° | 179.9° |
| C17 | C22 | N14 | C13 | 175.5° | 180.0° |
| C17 | C22 | C21 | C20 | 0.5° | 0.0° |
| C17 | C22 | C21 | H2 | 179.5° | 180.0° |
| C22 | C17 | C18 | H12 | 177.6° | 180.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.5° | 0.0° |
| C18 | C19 | C20 | H1 | 178.4° | 180.0° |
| C22 | N14 | C13 | C05 | 95.0° | 117.1° |
| C22 | N14 | C13 | C23 | 85.6° | 62.6° |
| N14 | C22 | C21 | C20 | 178.2° | 179.9° |
| N14 | C22 | C21 | H2 | 1.9° | 0.1° |
| C13 | N14 | C22 | C21 | 5.7° | 0.1° |
| N14 | C13 | C05 | C23 | 179.3° | 179.7° |
| N14 | C13 | C05 | N04 | 178.6° | 179.7° |
| N14 | C13 | C23 | O24 | 0.5° | 0.3° |
| N14 | C13 | C23 | N25 | 179.5° | 179.7° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H2 | 180.0° | 179.9° |
| C22 | C21 | C20 | H1 | 179.9° | 180.0° |
| C13 | C05 | N04 | C03 | 179.9° | 180.0° |
| C13 | C05 | N04 | C36 | 6.8° | 0.0° |
| C05 | C13 | C23 | O24 | 178.9° | 180.0° |
| C05 | C13 | C23 | N25 | 1.1° | 0.0° |
| N04 | C05 | C13 | C23 | 2.1° | 0.0° |
| C05 | N04 | C03 | C36 | 174.7° | 180.0° |
| C05 | N04 | C03 | C02 | 115.3° | 84.6° |
| C05 | N04 | C36 | N25 | 9.4° | 0.1° |
| C05 | N04 | C36 | O37 | 177.0° | 180.0° |
| C05 | N04 | C03 | H6 | 4.9° | 35.5° |
| C05 | N04 | C03 | H7 | 124.4° | 155.5° |
| C13 | C23 | O24 | N25 | 180.0° | 180.0° |
| C13 | C23 | N25 | C36 | 3.0° | 0.0° |
| C13 | C23 | N25 | C26 | 178.0° | 180.0° |
| C19 | C20 | C21 | H1 | 180.0° | 180.0° |
| C19 | C20 | C21 | H2 | 179.9° | 179.9° |
| C20 | C19 | C18 | H12 | 177.2° | 180.0° |
| N04 | C03 | C02 | H6 | 120.2° | 120.1° |
| N04 | C03 | C02 | H7 | 120.2° | 119.9° |
| C03 | N04 | C36 | N25 | 177.0° | 179.9° |
| C03 | N04 | C36 | O37 | 3.4° | 0.0° |
| N04 | C03 | C02 | C01 | 170.1° | 125.0° |
| N04 | C03 | C02 | H5 | 9.9° | 55.0° |
| N04 | C03 | H6 | H7 | 119.4° | 119.9° |
| C02 | C03 | N04 | C36 | 70.0° | 95.4° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C03 | C02 | C01 | H3 | 0.0° | 180.0° |
| C03 | C02 | C01 | H4 | 180.0° | 0.0° |
| C02 | C03 | H6 | H7 | 119.3° | 120.0° |
| N04 | C36 | N25 | C23 | 6.5° | 0.1° |
| N04 | C36 | N25 | O37 | 174.1° | 179.9° |
| N04 | C36 | N25 | C26 | 177.9° | 180.0° |
| C36 | N04 | C03 | H6 | 169.8° | 144.5° |
| C36 | N04 | C03 | H7 | 50.2° | 24.5° |
| C34 | C33 | C32 | H18 | 180.0° | 179.8° |
| C33 | C34 | C35 | H19 | 180.0° | 179.8° |
| C34 | C33 | C32 | C31 | 1.7° | 0.2° |
| C33 | C34 | C35 | C26 | 179.4° | 179.9° |
| C33 | C34 | C35 | C30 | 0.1° | 0.2° |
| C34 | C33 | C32 | H17 | 178.3° | 179.9° |
| C32 | C33 | C34 | C35 | 0.9° | 0.2° |
| C33 | C32 | C31 | H17 | 180.0° | 179.9° |
| C33 | C32 | C31 | C30 | 1.8° | 0.1° |
| C33 | C32 | C31 | H16 | 178.2° | 180.0° |
| C32 | C33 | C34 | H19 | 179.1° | 180.0° |
| C21 | C20 | C19 | H13 | 178.5° | 180.0° |
| O24 | C23 | N25 | C36 | 177.0° | 180.0° |
| O24 | C23 | N25 | C26 | 2.0° | 0.0° |
| C23 | N25 | C36 | C26 | 175.7° | 180.0° |
| C23 | N25 | C36 | O37 | 179.5° | 180.0° |
| C23 | N25 | C26 | C35 | 89.2° | 90.3° |
| C23 | N25 | C26 | C27 | 88.8° | 90.0° |
| C34 | C35 | C26 | N25 | 2.3° | 0.3° |
| C34 | C35 | C26 | C30 | 179.5° | 179.9° |
| C34 | C35 | C26 | C27 | 179.6° | 179.9° |
| C34 | C35 | C30 | C31 | 0.3° | 0.1° |
| C34 | C35 | C30 | C29 | 179.8° | 179.9° |
| C35 | C34 | C33 | H18 | 179.1° | 180.0° |
| C36 | N25 | C26 | C35 | 85.6° | 89.8° |
| C36 | N25 | C26 | C27 | 96.3° | 90.0° |
| O37 | C36 | N25 | C26 | 3.8° | 0.1° |
| C32 | C31 | C30 | C35 | 1.0° | 0.1° |
| C32 | C31 | C30 | H16 | 180.0° | 179.9° |
| C32 | C31 | C30 | C29 | 179.4° | 180.0° |
| C31 | C32 | C33 | H18 | 178.3° | 179.9° |
| N25 | C26 | C35 | C27 | 178.0° | 179.8° |
| N25 | C26 | C35 | C30 | 177.2° | 179.8° |
| N25 | C26 | C27 | N28 | 177.1° | 179.8° |
| N25 | C26 | C27 | H14 | 2.9° | 0.2° |
| C02 | C01 | H3 | H4 | 180.0° | 180.0° |
| C01 | C02 | C03 | H6 | 69.7° | 114.9° |
| C01 | C02 | C03 | H7 | 49.9° | 5.0° |
| C26 | C35 | C30 | C31 | 179.3° | 179.9° |
| C26 | C35 | C30 | C29 | 0.3° | 0.0° |
| C35 | C26 | C27 | N28 | 1.0° | 0.0° |
| C35 | C26 | C27 | H14 | 179.0° | 180.0° |
| C26 | C35 | C34 | H19 | 0.6° | 0.0° |
| C30 | C35 | C26 | C27 | 0.8° | 0.0° |
| C35 | C30 | C31 | C29 | 179.6° | 179.9° |
| C35 | C30 | C29 | N28 | 0.1° | 0.0° |
| C35 | C30 | C29 | H15 | 179.9° | 180.0° |
| C35 | C30 | C31 | H16 | 178.9° | 180.0° |
| C30 | C35 | C34 | H19 | 179.9° | 180.0° |
| C26 | C27 | N28 | H14 | 180.0° | 180.0° |
| C26 | C27 | N28 | C29 | 0.6° | 0.0° |
| C31 | C30 | C29 | N28 | 179.7° | 179.9° |
| C31 | C30 | C29 | H15 | 0.3° | 0.0° |
| C30 | C31 | C32 | H17 | 178.2° | 180.0° |
| C30 | C29 | N28 | C27 | 0.0° | 0.0° |
| C30 | C29 | N28 | H15 | 180.0° | 180.0° |
| C29 | C30 | C31 | H16 | 0.6° | 0.1° |
| C27 | N28 | C29 | H15 | 180.0° | 180.0° |
| C29 | N28 | C27 | H14 | 179.4° | 180.0° |
| H1 | C20 | C21 | H2 | 0.1° | 0.1° |
| H1 | C20 | C19 | H13 | 1.6° | 0.0° |
| H3 | C01 | C02 | H5 | 180.0° | 0.0° |
| H4 | C01 | C02 | H5 | 0.0° | 180.0° |
| H5 | C02 | C03 | H6 | 110.3° | 65.0° |
| H5 | C02 | C03 | H7 | 130.1° | 175.0° |
| H8 | C07 | C08 | H9 | 0.8° | 0.1° |
| H9 | C08 | C09 | H10 | 0.7° | 0.0° |
| H12 | C18 | C19 | H13 | 2.8° | 0.0° |
| H16 | C31 | C32 | H17 | 1.8° | 0.0° |
| H17 | C32 | C33 | H18 | 1.7° | 0.1° |
| H18 | C33 | C34 | H19 | 0.9° | 0.2° |
