A1BNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | sing | 1.36Å | 1.40Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| N33 | C34 | doub | 1.31Å | 1.31Å | Aromatic |
| N33 | C32 | sing | 1.34Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | N30 | sing | 1.36Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| N30 | C31 | sing | 1.37Å | 1.32Å | Aromatic |
| N30 | C29 | sing | 1.40Å | 1.32Å | |
| C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C20 | sing | 1.40Å | 1.46Å | |
| N11 | C02 | sing | 1.35Å | 1.46Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C27 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| F24 | C23 | sing | 1.40Å | 1.37Å | |
| C23 | F25 | sing | 1.40Å | 1.37Å | |
| C23 | F26 | sing | 1.40Å | 1.36Å | |
| N03 | C04 | sing | 1.40Å | 1.45Å | |
| CL10 | C09 | sing | 1.74Å | 1.79Å | |
| C04 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| N03 | H17 | sing | 0.97Å | 1.00Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | C16 | 119.9° | 120.1° |
| O18 | C17 | C19 | 120.4° | 120.0° |
| C17 | O18 | H18 | 109.5° | 114.0° |
| C16 | C17 | C19 | 119.7° | 119.9° |
| C17 | C16 | C15 | 120.9° | 119.9° |
| C17 | C16 | H5 | 119.5° | 120.0° |
| C17 | C19 | C13 | 119.7° | 119.9° |
| C17 | C19 | H11 | 120.2° | 120.1° |
| C34 | N33 | C32 | 108.2° | 109.3° |
| N33 | C34 | N30 | 109.4° | 108.6° |
| N33 | C34 | H16 | 125.3° | 125.7° |
| N33 | C32 | C31 | 107.3° | 108.2° |
| N33 | C32 | H15 | 126.4° | 125.9° |
| C16 | C15 | C14 | 119.5° | 120.1° |
| C16 | C15 | H4 | 120.3° | 120.0° |
| C15 | C16 | H5 | 119.6° | 120.1° |
| C19 | C13 | C14 | 120.6° | 120.1° |
| C19 | C13 | C12 | 120.3° | 120.0° |
| C13 | C19 | H11 | 120.2° | 120.0° |
| C34 | N30 | C31 | 108.8° | 107.0° |
| C34 | N30 | C29 | 123.3° | 126.5° |
| N30 | C34 | H16 | 125.3° | 125.7° |
| C15 | C14 | C13 | 119.6° | 120.1° |
| C15 | C14 | H3 | 120.2° | 119.9° |
| C14 | C15 | H4 | 120.3° | 119.9° |
| C32 | C31 | N30 | 106.3° | 106.9° |
| C32 | C31 | H14 | 126.8° | 126.6° |
| C31 | C32 | H15 | 126.4° | 126.0° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C13 | C14 | H3 | 120.2° | 120.0° |
| C13 | C12 | N11 | 102.7° | 109.5° |
| C13 | C12 | H1 | 111.1° | 109.5° |
| C13 | C12 | H2 | 111.1° | 109.5° |
| C12 | N11 | C20 | 120.1° | 120.0° |
| C12 | N11 | C02 | 121.1° | 120.0° |
| N11 | C12 | H1 | 111.1° | 109.5° |
| N11 | C12 | H2 | 111.1° | 109.5° |
| C31 | N30 | C29 | 127.9° | 126.5° |
| N30 | C31 | H14 | 126.9° | 126.6° |
| N30 | C29 | C28 | 119.2° | 120.1° |
| N30 | C29 | C20 | 120.9° | 120.1° |
| C28 | C29 | C20 | 119.8° | 119.8° |
| C29 | C28 | C27 | 120.3° | 120.0° |
| C29 | C28 | H13 | 119.8° | 120.0° |
| C29 | C20 | N11 | 123.5° | 120.1° |
| C29 | C20 | C21 | 119.4° | 119.8° |
| C28 | C27 | C22 | 119.4° | 120.2° |
| C28 | C27 | H12 | 120.3° | 119.9° |
| C27 | C28 | H13 | 119.9° | 120.0° |
| C20 | N11 | C02 | 118.8° | 120.0° |
| N11 | C20 | C21 | 117.1° | 120.1° |
| N11 | C02 | O01 | 120.1° | 120.0° |
| N11 | C02 | N03 | 118.8° | 120.0° |
| C20 | C21 | C22 | 120.9° | 120.0° |
| C20 | C21 | H6 | 119.5° | 120.1° |
| C27 | C22 | C21 | 120.1° | 120.2° |
| C27 | C22 | C23 | 122.0° | 119.9° |
| C22 | C27 | H12 | 120.3° | 119.9° |
| C21 | C22 | C23 | 117.9° | 120.0° |
| C22 | C21 | H6 | 119.5° | 120.0° |
| C22 | C23 | F24 | 109.5° | 109.4° |
| C22 | C23 | F25 | 109.7° | 109.5° |
| C22 | C23 | F26 | 109.3° | 109.5° |
| O01 | C02 | N03 | 121.1° | 120.0° |
| C02 | N03 | C04 | 122.7° | 120.0° |
| C02 | N03 | H17 | 118.7° | 120.0° |
| F24 | C23 | F25 | 109.5° | 109.5° |
| F24 | C23 | F26 | 109.4° | 109.4° |
| F25 | C23 | F26 | 109.4° | 109.5° |
| N03 | C04 | C09 | 119.9° | 120.1° |
| N03 | C04 | C05 | 119.7° | 120.0° |
| C04 | N03 | H17 | 118.7° | 120.0° |
| CL10 | C09 | C04 | 120.5° | 120.1° |
| CL10 | C09 | C08 | 119.8° | 120.0° |
| C09 | C04 | C05 | 120.5° | 119.9° |
| C04 | C09 | C08 | 119.6° | 119.9° |
| C04 | C05 | C06 | 119.9° | 119.9° |
| C04 | C05 | H7 | 120.1° | 120.0° |
| C09 | C08 | C07 | 119.8° | 120.1° |
| C09 | C08 | H10 | 120.1° | 120.0° |
| C05 | C06 | C07 | 119.6° | 120.1° |
| C06 | C05 | H7 | 120.1° | 120.1° |
| C05 | C06 | H8 | 120.2° | 119.9° |
| C08 | C07 | C06 | 120.6° | 120.2° |
| C08 | C07 | H9 | 119.7° | 119.9° |
| C07 | C08 | H10 | 120.1° | 120.0° |
| C07 | C06 | H8 | 120.2° | 120.0° |
| C06 | C07 | H9 | 119.7° | 119.9° |
| H1 | C12 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | C16 | C19 | 179.3° | 179.7° |
| O18 | C17 | C16 | C15 | 179.7° | 180.0° |
| O18 | C17 | C19 | C13 | 179.6° | 179.7° |
| O18 | C17 | C16 | H5 | 0.3° | 0.1° |
| O18 | C17 | C19 | H11 | 0.5° | 0.2° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| C16 | C17 | C19 | C13 | 0.3° | 0.5° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H4 | 179.7° | 180.0° |
| C16 | C17 | C19 | H11 | 179.7° | 180.0° |
| C16 | C17 | O18 | H18 | 180.0° | 89.9° |
| C19 | C17 | C16 | C15 | 0.4° | 0.3° |
| C17 | C19 | C13 | H11 | 180.0° | 179.5° |
| C17 | C19 | C13 | C14 | 0.4° | 0.6° |
| C17 | C19 | C13 | C12 | 178.2° | 179.8° |
| C19 | C17 | C16 | H5 | 179.6° | 179.8° |
| C19 | C17 | O18 | H18 | 0.7° | 89.8° |
| N33 | C34 | N30 | H16 | 180.0° | 179.8° |
| C34 | N33 | C32 | C31 | 0.1° | 0.1° |
| N33 | C34 | N30 | C31 | 0.2° | 0.2° |
| N33 | C34 | N30 | C29 | 179.4° | 179.9° |
| C34 | N33 | C32 | H15 | 179.9° | 179.9° |
| C32 | N33 | C34 | N30 | 0.0° | 0.0° |
| N33 | C32 | C31 | H15 | 180.0° | 180.0° |
| N33 | C32 | C31 | N30 | 0.2° | 0.2° |
| N33 | C32 | C31 | H14 | 179.8° | 180.0° |
| C32 | N33 | C34 | H16 | 180.0° | 179.8° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.9° | 0.0° |
| C16 | C15 | C14 | H3 | 179.1° | 180.0° |
| C19 | C13 | C14 | C15 | 1.0° | 0.3° |
| C19 | C13 | C14 | C12 | 177.8° | 179.7° |
| C19 | C13 | C12 | N11 | 92.1° | 90.3° |
| C19 | C13 | C12 | H1 | 149.0° | 29.7° |
| C19 | C13 | C12 | H2 | 26.8° | 149.7° |
| C19 | C13 | C14 | H3 | 179.0° | 179.7° |
| C34 | N30 | C31 | C32 | 0.2° | 0.2° |
| C34 | N30 | C31 | C29 | 179.1° | 179.9° |
| C34 | N30 | C29 | C28 | 66.4° | 130.0° |
| C34 | N30 | C29 | C20 | 111.9° | 49.3° |
| C34 | N30 | C31 | H14 | 179.7° | 180.0° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 178.9° | 180.0° |
| C14 | C15 | C16 | H5 | 179.8° | 179.9° |
| C32 | C31 | N30 | H14 | 180.0° | 179.8° |
| C32 | C31 | N30 | C29 | 179.4° | 179.9° |
| C14 | C13 | C12 | N11 | 85.7° | 90.0° |
| C14 | C13 | C12 | H1 | 33.2° | 150.0° |
| C14 | C13 | C12 | H2 | 155.4° | 30.0° |
| C13 | C14 | C15 | H4 | 179.0° | 179.9° |
| C14 | C13 | C19 | H11 | 179.6° | 179.9° |
| C13 | C12 | N11 | H1 | 118.9° | 120.0° |
| C13 | C12 | N11 | H2 | 118.9° | 120.1° |
| C13 | C12 | N11 | C20 | 53.1° | 90.0° |
| C13 | C12 | N11 | C02 | 123.1° | 90.0° |
| C13 | C12 | H1 | H2 | 123.1° | 120.1° |
| C12 | C13 | C14 | H3 | 1.1° | 0.0° |
| C12 | C13 | C19 | H11 | 1.8° | 0.3° |
| C12 | N11 | C20 | C29 | 59.6° | 90.1° |
| C12 | N11 | C20 | C02 | 176.3° | 180.0° |
| C12 | N11 | C20 | C21 | 118.9° | 90.0° |
| C12 | N11 | C02 | O01 | 2.3° | 180.0° |
| C12 | N11 | C02 | N03 | 178.7° | 0.0° |
| N11 | C12 | H1 | H2 | 123.2° | 120.0° |
| C31 | N30 | C29 | C28 | 114.6° | 50.1° |
| C31 | N30 | C29 | C20 | 67.1° | 130.6° |
| N30 | C31 | C32 | H15 | 179.8° | 179.8° |
| C31 | N30 | C34 | H16 | 179.8° | 179.9° |
| N30 | C29 | C28 | C20 | 178.3° | 179.3° |
| N30 | C29 | C28 | C27 | 178.9° | 180.0° |
| N30 | C29 | C20 | N11 | 0.3° | 0.2° |
| N30 | C29 | C20 | C21 | 178.1° | 179.7° |
| N30 | C29 | C28 | H13 | 1.1° | 0.6° |
| C29 | N30 | C31 | H14 | 0.6° | 0.1° |
| C29 | N30 | C34 | H16 | 0.6° | 0.2° |
| C29 | C28 | C27 | H13 | 180.0° | 179.5° |
| C28 | C29 | C20 | N11 | 178.6° | 179.5° |
| C28 | C29 | C20 | C21 | 0.2° | 0.5° |
| C29 | C28 | C27 | C22 | 0.4° | 0.5° |
| C29 | C28 | C27 | H12 | 179.5° | 179.5° |
| C20 | C29 | C28 | C27 | 0.5° | 0.7° |
| C29 | C20 | N11 | C21 | 178.5° | 179.9° |
| C29 | C20 | N11 | C02 | 124.1° | 90.0° |
| C29 | C20 | C21 | C22 | 1.0° | 0.0° |
| C29 | C20 | C21 | H6 | 179.0° | 179.7° |
| C20 | C29 | C28 | H13 | 179.5° | 179.8° |
| C28 | C27 | C22 | H12 | 180.0° | 180.0° |
| C28 | C27 | C22 | C21 | 0.4° | 0.1° |
| C28 | C27 | C22 | C23 | 179.9° | 180.0° |
| N11 | C20 | C21 | C22 | 179.6° | 180.0° |
| C20 | N11 | C02 | O01 | 178.5° | 0.0° |
| C20 | N11 | C02 | N03 | 2.4° | 180.0° |
| C20 | N11 | C12 | H1 | 172.0° | 150.0° |
| C20 | N11 | C12 | H2 | 65.8° | 30.0° |
| N11 | C20 | C21 | H6 | 0.5° | 0.3° |
| C02 | N11 | C20 | C21 | 57.4° | 90.0° |
| N11 | C02 | O01 | N03 | 179.1° | 180.0° |
| N11 | C02 | N03 | C04 | 179.5° | 175.5° |
| C02 | N11 | C12 | H1 | 4.2° | 30.0° |
| C02 | N11 | C12 | H2 | 118.0° | 150.0° |
| N11 | C02 | N03 | H17 | 0.5° | 4.5° |
| C20 | C21 | C22 | C27 | 1.1° | 0.3° |
| C20 | C21 | C22 | H6 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 179.2° | 179.8° |
| C27 | C22 | C21 | C23 | 179.7° | 179.9° |
| C27 | C22 | C23 | F24 | 116.1° | 150.0° |
| C27 | C22 | C23 | F25 | 4.1° | 90.0° |
| C27 | C22 | C23 | F26 | 124.1° | 30.1° |
| C27 | C22 | C21 | H6 | 178.9° | 180.0° |
| C22 | C27 | C28 | H13 | 179.6° | 179.9° |
| C21 | C22 | C23 | F24 | 63.6° | 30.0° |
| C21 | C22 | C23 | F25 | 176.2° | 89.9° |
| C21 | C22 | C23 | F26 | 56.2° | 150.0° |
| C21 | C22 | C27 | H12 | 179.7° | 179.9° |
| C22 | C23 | F24 | F25 | 120.3° | 120.0° |
| C22 | C23 | F24 | F26 | 119.7° | 120.0° |
| C22 | C23 | F25 | F26 | 119.9° | 120.1° |
| C23 | C22 | C21 | H6 | 0.8° | 0.1° |
| C23 | C22 | C27 | H12 | 0.1° | 0.0° |
| O01 | C02 | N03 | C04 | 0.5° | 4.5° |
| O01 | C02 | N03 | H17 | 179.6° | 175.5° |
| C02 | N03 | C04 | H17 | 180.0° | 180.0° |
| C02 | N03 | C04 | C09 | 61.8° | 145.5° |
| C02 | N03 | C04 | C05 | 119.3° | 34.7° |
| F24 | C23 | F25 | F26 | 119.9° | 120.0° |
| N03 | C04 | C09 | CL10 | 0.7° | 0.2° |
| N03 | C04 | C09 | C05 | 178.9° | 179.8° |
| N03 | C04 | C09 | C08 | 179.6° | 179.8° |
| N03 | C04 | C05 | C06 | 179.6° | 179.7° |
| N03 | C04 | C05 | H7 | 0.4° | 0.2° |
| CL10 | C09 | C04 | C08 | 179.7° | 179.9° |
| CL10 | C09 | C04 | C05 | 179.6° | 180.0° |
| CL10 | C09 | C08 | C07 | 179.9° | 179.9° |
| CL10 | C09 | C08 | H10 | 0.1° | 0.1° |
| C09 | C04 | C05 | C06 | 0.8° | 0.1° |
| C04 | C09 | C08 | C07 | 0.2° | 0.0° |
| C09 | C04 | C05 | H7 | 179.3° | 180.0° |
| C04 | C09 | C08 | H10 | 179.8° | 180.0° |
| C09 | C04 | N03 | H17 | 118.2° | 34.5° |
| C05 | C04 | C09 | C08 | 0.7° | 0.0° |
| C04 | C05 | C06 | H7 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.3° | 0.1° |
| C04 | C05 | C06 | H8 | 179.7° | 180.0° |
| C05 | C04 | N03 | H17 | 60.7° | 145.3° |
| C09 | C08 | C07 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.2° | 0.0° |
| C09 | C08 | C07 | H9 | 179.8° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C05 | C06 | C07 | H8 | 180.0° | 179.9° |
| C05 | C06 | C07 | H9 | 179.9° | 180.0° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | H8 | 179.9° | 179.9° |
| C07 | C06 | C05 | H7 | 179.7° | 180.0° |
| C06 | C07 | C08 | H10 | 179.8° | 180.0° |
| H3 | C14 | C15 | H4 | 1.0° | 0.0° |
| H4 | C15 | C16 | H5 | 0.3° | 0.1° |
| H7 | C05 | C06 | H8 | 0.3° | 0.1° |
| H8 | C06 | C07 | H9 | 0.1° | 0.1° |
| H9 | C07 | C08 | H10 | 0.2° | 0.0° |
| H12 | C27 | C28 | H13 | 0.5° | 0.1° |
| H14 | C31 | C32 | H15 | 0.2° | 0.0° |
