A1BTN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.36Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.36Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.40Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.43Å | Aromatic |
| CL01 | C02 | sing | 1.74Å | 1.77Å | |
| C25 | C30 | sing | 1.42Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.43Å | Aromatic |
| O32 | C31 | doub | 1.22Å | 1.19Å | |
| C30 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
| C24 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
| C31 | N33 | sing | 1.34Å | 1.47Å | |
| C31 | N20 | sing | 1.34Å | 1.48Å | |
| C34 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | C06 | sing | 1.40Å | 1.37Å | Aromatic |
| N33 | C07 | sing | 1.38Å | 1.44Å | |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | N20 | sing | 1.40Å | 1.44Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| N20 | C18 | sing | 1.35Å | 1.44Å | |
| N23 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.51Å | |
| C07 | C08 | doub | 1.38Å | 1.49Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C08 | sing | 1.42Å | 1.48Å | |
| C18 | O19 | doub | 1.22Å | 1.18Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.44Å | |
| N10 | N09 | sing | 1.40Å | 1.37Å | Aromatic |
| N10 | N11 | doub | 1.29Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| N09 | C17 | sing | 1.38Å | 1.35Å | Aromatic |
| N11 | C12 | sing | 1.35Å | 1.36Å | Aromatic |
| C17 | C12 | doub | 1.41Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C34 | H15 | sing | 1.08Å | 1.08Å | |
| N33 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C26 | 119.6° | 121.1° |
| C27 | C28 | C29 | 120.0° | 121.0° |
| C27 | C28 | H6 | 120.0° | 119.5° |
| C28 | C27 | H13 | 120.2° | 119.5° |
| C27 | C26 | C25 | 120.2° | 119.5° |
| C27 | C26 | H5 | 119.9° | 120.2° |
| C26 | C27 | H13 | 120.2° | 119.5° |
| C28 | C29 | C30 | 120.0° | 119.5° |
| C29 | C28 | H6 | 120.0° | 119.5° |
| C28 | C29 | H14 | 120.0° | 120.2° |
| C26 | C25 | C30 | 120.2° | 119.3° |
| C26 | C25 | C24 | 121.0° | 122.0° |
| C25 | C26 | H5 | 119.9° | 120.2° |
| C29 | C30 | C25 | 120.0° | 119.6° |
| C29 | C30 | C21 | 122.5° | 122.2° |
| C30 | C29 | H14 | 120.0° | 120.2° |
| CL01 | C02 | C34 | 118.6° | 120.0° |
| CL01 | C02 | C03 | 120.1° | 119.9° |
| C30 | C25 | C24 | 118.8° | 118.7° |
| C25 | C30 | C21 | 117.5° | 118.2° |
| C25 | C24 | N23 | 121.7° | 120.2° |
| C25 | C24 | H4 | 119.2° | 119.9° |
| O32 | C31 | N33 | 119.6° | 119.4° |
| O32 | C31 | N20 | 121.2° | 119.3° |
| C30 | C21 | N20 | 116.3° | 120.8° |
| C30 | C21 | C22 | 121.2° | 118.4° |
| C24 | N23 | C22 | 121.2° | 122.8° |
| N23 | C24 | H4 | 119.1° | 119.9° |
| N33 | C31 | N20 | 119.1° | 121.3° |
| C31 | N33 | C07 | 119.3° | 120.5° |
| C31 | N33 | H10 | 120.3° | 119.7° |
| C31 | N20 | C21 | 118.0° | 119.6° |
| C31 | N20 | C18 | 122.3° | 120.8° |
| C02 | C34 | C06 | 118.4° | 119.8° |
| C34 | C02 | C03 | 121.3° | 120.1° |
| C02 | C34 | H15 | 120.8° | 120.1° |
| C34 | C06 | C07 | 118.1° | 120.1° |
| C34 | C06 | C05 | 121.5° | 119.7° |
| C06 | C34 | H15 | 120.8° | 120.1° |
| N33 | C07 | C06 | 115.5° | 120.4° |
| N33 | C07 | C08 | 121.5° | 119.1° |
| C07 | N33 | H10 | 120.4° | 119.8° |
| C02 | C03 | C04 | 119.4° | 120.3° |
| C02 | C03 | H7 | 120.3° | 119.9° |
| N20 | C21 | C22 | 122.5° | 120.8° |
| C21 | N20 | C18 | 119.7° | 119.6° |
| C21 | C22 | N23 | 119.5° | 121.7° |
| C21 | C22 | H3 | 120.2° | 119.2° |
| N20 | C18 | C08 | 118.5° | 119.5° |
| N20 | C18 | O19 | 121.3° | 120.3° |
| N23 | C22 | H3 | 120.2° | 119.2° |
| C06 | C07 | C08 | 123.0° | 120.4° |
| C07 | C06 | C05 | 120.3° | 120.1° |
| C07 | C08 | C18 | 119.2° | 118.8° |
| C07 | C08 | N09 | 123.2° | 120.6° |
| C06 | C05 | C04 | 119.5° | 119.8° |
| C06 | C05 | H9 | 120.2° | 120.1° |
| C08 | C18 | O19 | 120.2° | 120.2° |
| C18 | C08 | N09 | 117.5° | 120.6° |
| C03 | C04 | C05 | 119.8° | 120.2° |
| C04 | C03 | H7 | 120.3° | 119.8° |
| C03 | C04 | H8 | 120.1° | 119.9° |
| C08 | N09 | N10 | 120.7° | 126.8° |
| C08 | N09 | C17 | 130.2° | 126.8° |
| N09 | N10 | N11 | 107.9° | 109.5° |
| N10 | N09 | C17 | 109.0° | 106.4° |
| N10 | N11 | C12 | 107.1° | 110.4° |
| C05 | C04 | H8 | 120.1° | 119.9° |
| C04 | C05 | H9 | 120.3° | 120.1° |
| N09 | C17 | C12 | 106.7° | 106.1° |
| N09 | C17 | C16 | 132.6° | 134.1° |
| N11 | C12 | C17 | 109.2° | 107.7° |
| N11 | C12 | C13 | 130.4° | 133.2° |
| C12 | C17 | C16 | 120.7° | 119.8° |
| C17 | C12 | C13 | 120.3° | 119.2° |
| C17 | C16 | C15 | 118.7° | 119.9° |
| C17 | C16 | H12 | 120.7° | 120.0° |
| C12 | C13 | C14 | 118.9° | 119.8° |
| C12 | C13 | H1 | 120.6° | 120.1° |
| C16 | C15 | C14 | 120.4° | 120.6° |
| C16 | C15 | H2 | 119.8° | 119.7° |
| C15 | C16 | H12 | 120.6° | 120.1° |
| C13 | C14 | C15 | 121.0° | 120.8° |
| C14 | C13 | H1 | 120.5° | 120.1° |
| C13 | C14 | H11 | 119.5° | 119.7° |
| C14 | C15 | H2 | 119.8° | 119.7° |
| C15 | C14 | H11 | 119.5° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C26 | H13 | 180.0° | 180.0° |
| C27 | C28 | C29 | H6 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.0° |
| C28 | C27 | C26 | H5 | 179.7° | 180.0° |
| C27 | C28 | C29 | H14 | 179.8° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C27 | C26 | C25 | H5 | 180.0° | 179.9° |
| C27 | C26 | C25 | C30 | 0.5° | 0.0° |
| C27 | C26 | C25 | C24 | 179.9° | 180.0° |
| C26 | C27 | C28 | H6 | 180.0° | 180.0° |
| C28 | C29 | C30 | H14 | 180.0° | 180.0° |
| C28 | C29 | C30 | C25 | 0.1° | 0.0° |
| C28 | C29 | C30 | C21 | 179.7° | 180.0° |
| C29 | C28 | C27 | H13 | 180.0° | 180.0° |
| C26 | C25 | C30 | C29 | 0.4° | 0.0° |
| C26 | C25 | C30 | C24 | 179.4° | 180.0° |
| C26 | C25 | C30 | C21 | 179.9° | 180.0° |
| C26 | C25 | C24 | N23 | 179.9° | 179.7° |
| C26 | C25 | C24 | H4 | 0.1° | 0.0° |
| C25 | C26 | C27 | H13 | 179.7° | 180.0° |
| C29 | C30 | C25 | C21 | 179.7° | 179.9° |
| C29 | C30 | C25 | C24 | 179.8° | 179.9° |
| C29 | C30 | C21 | N20 | 0.3° | 0.0° |
| C29 | C30 | C21 | C22 | 179.8° | 179.7° |
| C30 | C29 | C28 | H6 | 179.9° | 180.0° |
| CL01 | C02 | C34 | C03 | 179.9° | 179.8° |
| CL01 | C02 | C34 | C06 | 179.8° | 179.7° |
| CL01 | C02 | C03 | C04 | 179.3° | 179.7° |
| CL01 | C02 | C03 | H7 | 0.7° | 0.2° |
| CL01 | C02 | C34 | H15 | 0.2° | 0.2° |
| C30 | C25 | C24 | N23 | 0.7° | 0.3° |
| C25 | C30 | C21 | N20 | 180.0° | 179.9° |
| C25 | C30 | C21 | C22 | 0.5° | 0.2° |
| C30 | C25 | C24 | H4 | 179.3° | 180.0° |
| C30 | C25 | C26 | H5 | 179.5° | 179.9° |
| C25 | C30 | C29 | H14 | 179.9° | 180.0° |
| C24 | C25 | C30 | C21 | 0.5° | 0.0° |
| C25 | C24 | N23 | H4 | 180.0° | 179.7° |
| C25 | C24 | N23 | C22 | 0.8° | 0.3° |
| C24 | C25 | C26 | H5 | 0.1° | 0.1° |
| O32 | C31 | N33 | N20 | 179.5° | 179.4° |
| O32 | C31 | N33 | C07 | 179.6° | 180.0° |
| O32 | C31 | N20 | C21 | 2.2° | 0.3° |
| O32 | C31 | N20 | C18 | 179.3° | 179.7° |
| O32 | C31 | N33 | H10 | 0.4° | 0.6° |
| C30 | C21 | N20 | C31 | 90.1° | 90.3° |
| C30 | C21 | N20 | C22 | 179.5° | 179.7° |
| C30 | C21 | N20 | C18 | 87.2° | 89.7° |
| C30 | C21 | C22 | N23 | 0.6° | 0.2° |
| C30 | C21 | C22 | H3 | 179.4° | 179.8° |
| C21 | C30 | C29 | H14 | 0.3° | 0.1° |
| C24 | N23 | C22 | C21 | 0.8° | 0.1° |
| C24 | N23 | C22 | H3 | 179.2° | 179.9° |
| C31 | N33 | C07 | H10 | 180.0° | 179.4° |
| N33 | C31 | N20 | C21 | 178.4° | 179.7° |
| N33 | C31 | N20 | C18 | 1.2° | 0.3° |
| C31 | N33 | C07 | C06 | 180.0° | 179.8° |
| C31 | N33 | C07 | C08 | 1.4° | 0.6° |
| N20 | C31 | N33 | C07 | 0.9° | 0.6° |
| C31 | N20 | C21 | C18 | 177.3° | 180.0° |
| C31 | N20 | C21 | C22 | 89.4° | 90.0° |
| C31 | N20 | C18 | C08 | 1.8° | 0.0° |
| C31 | N20 | C18 | O19 | 179.9° | 179.9° |
| N20 | C31 | N33 | H10 | 179.1° | 180.0° |
| C02 | C34 | C06 | H15 | 180.0° | 179.9° |
| C02 | C34 | C06 | C07 | 178.9° | 179.9° |
| C02 | C34 | C06 | C05 | 1.1° | 0.0° |
| C34 | C02 | C03 | C04 | 0.6° | 0.0° |
| C34 | C02 | C03 | H7 | 179.4° | 180.0° |
| C34 | C06 | C07 | N33 | 52.8° | 132.1° |
| C06 | C34 | C02 | C03 | 0.3° | 0.0° |
| C34 | C06 | C07 | C05 | 177.8° | 179.9° |
| C34 | C06 | C07 | C08 | 128.6° | 47.5° |
| C34 | C06 | C05 | C04 | 1.0° | 0.1° |
| C34 | C06 | C05 | H9 | 179.0° | 179.9° |
| N33 | C07 | C06 | C08 | 178.6° | 179.6° |
| N33 | C07 | C06 | C05 | 125.0° | 47.9° |
| N33 | C07 | C08 | C18 | 2.0° | 0.3° |
| N33 | C07 | C08 | N09 | 177.5° | 179.8° |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | H8 | 179.2° | 180.0° |
| C03 | C02 | C34 | H15 | 179.7° | 179.9° |
| N20 | C21 | C22 | N23 | 180.0° | 179.9° |
| C21 | N20 | C18 | C08 | 178.9° | 180.0° |
| C21 | N20 | C18 | O19 | 3.0° | 0.1° |
| N20 | C21 | C22 | H3 | 0.0° | 0.1° |
| C22 | C21 | N20 | C18 | 93.4° | 90.0° |
| C21 | C22 | N23 | H3 | 180.0° | 180.0° |
| N20 | C18 | C08 | C07 | 2.1° | 0.0° |
| N20 | C18 | C08 | O19 | 178.1° | 179.9° |
| N20 | C18 | C08 | N09 | 177.9° | 179.9° |
| C22 | N23 | C24 | H4 | 179.2° | 180.0° |
| C06 | C07 | C08 | C18 | 179.5° | 179.9° |
| C06 | C07 | C08 | N09 | 4.0° | 0.1° |
| C07 | C06 | C05 | C04 | 178.7° | 180.0° |
| C07 | C06 | C05 | H9 | 1.3° | 0.1° |
| C07 | C06 | C34 | H15 | 1.1° | 0.0° |
| C06 | C07 | N33 | H10 | 0.0° | 0.4° |
| C08 | C07 | C06 | C05 | 53.6° | 132.4° |
| C07 | C08 | C18 | N09 | 175.7° | 179.9° |
| C07 | C08 | C18 | O19 | 179.7° | 179.9° |
| C07 | C08 | N09 | N10 | 81.3° | 61.5° |
| C07 | C08 | N09 | C17 | 102.0° | 118.4° |
| C08 | C07 | N33 | H10 | 178.6° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C06 | C05 | C04 | H9 | 180.0° | 179.9° |
| C06 | C05 | C04 | H8 | 180.0° | 179.9° |
| C05 | C06 | C34 | H15 | 178.9° | 179.9° |
| C18 | C08 | N09 | N10 | 94.2° | 118.5° |
| C18 | C08 | N09 | C17 | 82.5° | 61.7° |
| O19 | C18 | C08 | N09 | 4.0° | 0.0° |
| C03 | C04 | C05 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | H9 | 180.0° | 179.9° |
| C08 | N09 | N10 | C17 | 177.3° | 179.9° |
| C08 | N09 | N10 | N11 | 178.5° | 179.9° |
| C08 | N09 | C17 | C12 | 178.3° | 179.9° |
| C08 | N09 | C17 | C16 | 3.4° | 0.5° |
| N09 | N10 | N11 | C12 | 0.5° | 0.0° |
| N10 | N09 | C17 | C12 | 1.3° | 0.0° |
| N10 | N09 | C17 | C16 | 179.6° | 179.4° |
| N11 | N10 | N09 | C17 | 1.2° | 0.0° |
| N10 | N11 | C12 | C17 | 0.3° | 0.0° |
| N10 | N11 | C12 | C13 | 179.8° | 180.0° |
| C05 | C04 | C03 | H7 | 179.2° | 180.0° |
| N09 | C17 | C12 | N11 | 1.0° | 0.0° |
| N09 | C17 | C12 | C16 | 178.5° | 179.5° |
| N09 | C17 | C12 | C13 | 179.5° | 180.0° |
| N09 | C17 | C16 | C15 | 178.9° | 179.9° |
| N09 | C17 | C16 | H12 | 1.1° | 0.6° |
| N11 | C12 | C17 | C13 | 179.5° | 180.0° |
| N11 | C12 | C17 | C16 | 179.5° | 179.5° |
| N11 | C12 | C13 | C14 | 179.7° | 179.9° |
| N11 | C12 | C13 | H1 | 0.3° | 0.3° |
| C12 | C17 | C16 | C15 | 0.9° | 0.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.1° |
| C17 | C12 | C13 | H1 | 179.7° | 179.7° |
| C12 | C17 | C16 | H12 | 179.2° | 180.0° |
| C16 | C17 | C12 | C13 | 1.0° | 0.5° |
| C17 | C16 | C15 | H12 | 180.0° | 179.3° |
| C17 | C16 | C15 | C14 | 0.1° | 0.4° |
| C17 | C16 | C15 | H2 | 179.9° | 179.5° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C12 | C13 | C14 | H11 | 179.5° | 179.8° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C16 | C15 | C14 | H11 | 179.4° | 179.9° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 179.4° | 179.9° |
| C15 | C14 | C13 | H1 | 179.6° | 180.0° |
| C14 | C15 | C16 | H12 | 179.9° | 179.8° |
| H1 | C13 | C14 | H11 | 0.4° | 0.0° |
| H2 | C15 | C14 | H11 | 0.5° | 0.0° |
| H2 | C15 | C16 | H12 | 0.1° | 0.1° |
| H5 | C26 | C27 | H13 | 0.3° | 0.1° |
| H6 | C28 | C27 | H13 | 0.0° | 0.0° |
| H6 | C28 | C29 | H14 | 0.1° | 0.0° |
| H7 | C03 | C04 | H8 | 0.8° | 0.0° |
| H8 | C04 | C05 | H9 | 0.0° | 0.1° |
