A1BU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.36Å | 1.40Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| F07 | C07 | sing | 1.35Å | 1.34Å | |
| C07 | C08 | doub | 1.41Å | 1.37Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C21 | sing | 1.48Å | 1.50Å | |
| C21 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C25 | sing | 1.51Å | 1.51Å | |
| C27 | N28 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | O29 | sing | 1.36Å | 1.38Å | |
| O29 | C30 | sing | 1.43Å | 1.42Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C33 | C31 | sing | 1.53Å | 1.53Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N28 | H21 | sing | 1.01Å | 1.00Å | |
| N28 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C04 | C03 | 119.8° | 120.8° |
| C11 | C04 | C05 | 120.2° | 120.8° |
| C04 | C11 | H4 | 109.5° | 109.5° |
| C04 | C11 | H5 | 109.5° | 109.5° |
| C04 | C11 | H6 | 109.5° | 109.5° |
| C03 | C04 | C05 | 120.0° | 118.3° |
| C04 | C03 | C02 | 118.7° | 119.9° |
| C04 | C03 | H1 | 120.7° | 120.0° |
| C04 | C05 | C06 | 121.5° | 121.0° |
| C04 | C05 | C10 | 119.3° | 119.1° |
| C03 | C02 | N02 | 120.4° | 119.3° |
| C03 | C02 | N01 | 120.1° | 121.5° |
| C02 | C03 | H1 | 120.7° | 120.0° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C06 | C05 | C10 | 119.2° | 119.9° |
| C05 | C06 | H2 | 120.0° | 120.1° |
| C06 | C07 | F07 | 121.4° | 119.7° |
| C06 | C07 | C08 | 121.0° | 120.6° |
| C07 | C06 | H2 | 120.0° | 120.0° |
| C05 | C10 | N01 | 120.0° | 119.9° |
| C05 | C10 | C09 | 119.8° | 119.3° |
| F07 | C07 | C08 | 117.6° | 119.7° |
| C07 | C08 | C09 | 118.6° | 120.6° |
| C07 | C08 | C21 | 118.8° | 119.7° |
| N02 | C02 | N01 | 119.5° | 119.3° |
| C02 | N02 | H19 | 109.5° | 120.0° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N01 | C10 | 121.9° | 121.3° |
| N01 | C10 | C09 | 120.2° | 120.8° |
| C10 | C09 | C08 | 121.4° | 119.6° |
| C10 | C09 | H3 | 119.3° | 120.2° |
| C09 | C08 | C21 | 122.5° | 119.7° |
| C08 | C09 | H3 | 119.3° | 120.2° |
| C08 | C21 | C26 | 113.5° | 120.1° |
| C08 | C21 | C22 | 127.9° | 120.1° |
| C26 | C21 | C22 | 118.4° | 119.9° |
| C21 | C26 | C25 | 122.8° | 119.9° |
| C21 | C26 | H9 | 118.6° | 120.0° |
| C21 | C22 | C23 | 118.7° | 119.9° |
| C21 | C22 | H7 | 120.6° | 120.0° |
| C26 | C25 | C27 | 118.4° | 119.9° |
| C26 | C25 | C24 | 119.8° | 120.0° |
| C25 | C26 | H9 | 118.6° | 120.1° |
| C25 | C27 | N28 | 110.3° | 109.5° |
| C27 | C25 | C24 | 121.8° | 120.0° |
| C25 | C27 | H10 | 109.3° | 109.5° |
| C25 | C27 | H11 | 109.3° | 109.5° |
| N28 | C27 | H10 | 109.2° | 109.5° |
| N28 | C27 | H11 | 109.3° | 109.4° |
| C27 | N28 | H21 | 109.5° | 111.0° |
| C27 | N28 | H22 | 109.5° | 111.0° |
| C22 | C23 | C24 | 122.0° | 120.0° |
| C23 | C22 | H7 | 120.7° | 120.0° |
| C22 | C23 | H8 | 119.0° | 120.0° |
| C25 | C24 | C23 | 118.2° | 120.2° |
| C25 | C24 | O29 | 117.7° | 119.9° |
| C23 | C24 | O29 | 124.0° | 119.9° |
| C24 | C23 | H8 | 119.0° | 120.0° |
| C24 | O29 | C30 | 124.7° | 117.0° |
| O29 | C30 | C31 | 108.7° | 109.5° |
| O29 | C30 | H12 | 109.7° | 109.4° |
| O29 | C30 | H13 | 109.7° | 109.5° |
| C33 | C32 | C31 | 60.0° | 60.0° |
| C32 | C33 | C31 | 60.1° | 60.0° |
| C33 | C32 | H15 | 120.0° | 117.5° |
| C33 | C32 | H16 | 120.0° | 117.5° |
| C32 | C33 | H17 | 120.0° | 117.5° |
| C32 | C33 | H18 | 120.0° | 117.5° |
| C32 | C31 | C30 | 110.1° | 117.5° |
| C32 | C31 | C33 | 59.9° | 60.0° |
| C32 | C31 | H14 | 120.7° | 117.5° |
| C31 | C32 | H15 | 120.0° | 117.5° |
| C31 | C32 | H16 | 120.0° | 117.5° |
| C30 | C31 | C33 | 109.7° | 117.5° |
| C31 | C30 | H12 | 109.7° | 109.4° |
| C31 | C30 | H13 | 109.7° | 109.5° |
| C30 | C31 | H14 | 120.7° | 115.5° |
| C33 | C31 | H14 | 120.8° | 117.5° |
| C31 | C33 | H17 | 120.0° | 117.5° |
| C31 | C33 | H18 | 120.0° | 117.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.4° |
| H12 | C30 | H13 | 109.5° | 109.5° |
| H15 | C32 | H16 | 109.5° | 115.6° |
| H17 | C33 | H18 | 109.5° | 115.6° |
| H19 | N02 | H20 | 109.5° | 120.1° |
| H21 | N28 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C04 | C03 | C05 | 179.2° | 180.0° |
| C11 | C04 | C03 | C02 | 179.5° | 180.0° |
| C11 | C04 | C05 | C06 | 0.2° | 0.0° |
| C11 | C04 | C05 | C10 | 178.4° | 179.9° |
| C11 | C04 | C03 | H1 | 0.5° | 0.0° |
| C04 | C11 | H4 | H5 | 120.0° | 120.0° |
| C04 | C11 | H4 | H6 | 120.0° | 120.0° |
| C04 | C11 | H5 | H6 | 120.0° | 120.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.4° | 180.0° |
| C03 | C04 | C05 | C10 | 0.8° | 0.1° |
| C04 | C03 | C02 | N02 | 179.9° | 180.0° |
| C04 | C03 | C02 | N01 | 1.4° | 0.2° |
| C03 | C04 | C11 | H4 | 89.6° | 90.0° |
| C03 | C04 | C11 | H5 | 150.4° | 150.0° |
| C03 | C04 | C11 | H6 | 30.4° | 30.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | C10 | 178.6° | 179.9° |
| C04 | C05 | C06 | C07 | 179.4° | 180.0° |
| C04 | C05 | C10 | N01 | 1.0° | 0.3° |
| C04 | C05 | C10 | C09 | 179.7° | 180.0° |
| C05 | C04 | C03 | H1 | 179.6° | 180.0° |
| C04 | C05 | C06 | H2 | 0.6° | 0.0° |
| C05 | C04 | C11 | H4 | 89.6° | 90.0° |
| C05 | C04 | C11 | H5 | 30.4° | 30.0° |
| C05 | C04 | C11 | H6 | 150.4° | 150.0° |
| C03 | C02 | N02 | N01 | 178.7° | 179.8° |
| C03 | C02 | N01 | C10 | 1.2° | 0.5° |
| C03 | C02 | N02 | H19 | 178.7° | 179.8° |
| C03 | C02 | N02 | H20 | 58.7° | 0.3° |
| C05 | C06 | C07 | H2 | 180.0° | 179.9° |
| C05 | C06 | C07 | F07 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 1.4° | 0.1° |
| C06 | C05 | C10 | N01 | 179.6° | 179.7° |
| C06 | C05 | C10 | C09 | 1.1° | 0.1° |
| C07 | C06 | C05 | C10 | 2.0° | 0.1° |
| C06 | C07 | F07 | C08 | 178.6° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | C21 | 176.7° | 180.0° |
| C05 | C10 | N01 | C02 | 0.0° | 0.5° |
| C05 | C10 | N01 | C09 | 179.3° | 179.6° |
| C05 | C10 | C09 | C08 | 0.5° | 0.1° |
| C10 | C05 | C06 | H2 | 178.0° | 180.0° |
| C05 | C10 | C09 | H3 | 179.5° | 180.0° |
| F07 | C07 | C08 | C09 | 178.4° | 180.0° |
| F07 | C07 | C08 | C21 | 1.9° | 0.0° |
| F07 | C07 | C06 | H2 | 0.1° | 0.0° |
| C07 | C08 | C09 | C10 | 1.1° | 0.1° |
| C07 | C08 | C09 | C21 | 176.4° | 180.0° |
| C07 | C08 | C21 | C26 | 120.6° | 50.0° |
| C07 | C08 | C21 | C22 | 54.3° | 130.2° |
| C08 | C07 | C06 | H2 | 178.6° | 180.0° |
| C07 | C08 | C09 | H3 | 178.9° | 179.9° |
| N02 | C02 | N01 | C10 | 180.0° | 179.8° |
| N02 | C02 | C03 | H1 | 0.1° | 0.1° |
| C02 | N02 | H19 | H20 | 120.0° | 180.0° |
| C02 | N01 | C10 | C09 | 179.3° | 179.8° |
| N01 | C02 | C03 | H1 | 178.6° | 179.8° |
| N01 | C02 | N02 | H19 | 0.0° | 0.0° |
| N01 | C02 | N02 | H20 | 120.0° | 180.0° |
| N01 | C10 | C09 | C08 | 178.9° | 179.7° |
| N01 | C10 | C09 | H3 | 1.1° | 0.4° |
| C10 | C09 | C08 | H3 | 180.0° | 179.9° |
| C10 | C09 | C08 | C21 | 177.5° | 180.0° |
| C09 | C08 | C21 | C26 | 55.8° | 130.0° |
| C09 | C08 | C21 | C22 | 129.3° | 49.7° |
| C08 | C21 | C26 | C22 | 175.4° | 179.8° |
| C08 | C21 | C26 | C25 | 178.2° | 179.8° |
| C08 | C21 | C22 | C23 | 177.6° | 179.9° |
| C21 | C08 | C09 | H3 | 2.5° | 0.1° |
| C08 | C21 | C22 | H7 | 2.5° | 0.0° |
| C08 | C21 | C26 | H9 | 1.8° | 0.0° |
| C21 | C26 | C25 | H9 | 180.0° | 179.8° |
| C21 | C26 | C25 | C27 | 179.0° | 179.7° |
| C26 | C21 | C22 | C23 | 2.9° | 0.2° |
| C21 | C26 | C25 | C24 | 1.4° | 0.5° |
| C26 | C21 | C22 | H7 | 177.1° | 179.7° |
| C22 | C21 | C26 | C25 | 2.8° | 0.5° |
| C21 | C22 | C23 | H7 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.8° | 0.1° |
| C21 | C22 | C23 | H8 | 178.2° | 179.9° |
| C22 | C21 | C26 | H9 | 177.2° | 179.7° |
| C26 | C25 | C27 | C24 | 179.6° | 179.7° |
| C26 | C25 | C27 | N28 | 124.5° | 99.8° |
| C26 | C25 | C24 | C23 | 0.1° | 0.2° |
| C26 | C25 | C24 | O29 | 179.4° | 179.8° |
| C26 | C25 | C27 | H10 | 115.4° | 20.3° |
| C26 | C25 | C27 | H11 | 4.4° | 140.3° |
| C25 | C27 | N28 | H10 | 120.1° | 120.1° |
| C25 | C27 | N28 | H11 | 120.1° | 120.0° |
| C27 | C25 | C24 | C23 | 179.7° | 180.0° |
| C27 | C25 | C24 | O29 | 1.0° | 0.0° |
| C27 | C25 | C26 | H9 | 1.0° | 0.0° |
| C25 | C27 | H10 | H11 | 119.6° | 120.0° |
| C25 | C27 | N28 | H21 | 180.0° | 180.0° |
| C25 | C27 | N28 | H22 | 60.0° | 56.0° |
| N28 | C27 | C25 | C24 | 55.9° | 80.0° |
| N28 | C27 | H10 | H11 | 119.6° | 119.9° |
| C27 | N28 | H21 | H22 | 120.0° | 124.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C22 | C23 | C24 | H8 | 180.0° | 180.0° |
| C22 | C23 | C24 | O29 | 179.6° | 180.0° |
| C25 | C24 | C23 | O29 | 179.2° | 180.0° |
| C25 | C24 | O29 | C30 | 167.7° | 179.9° |
| C25 | C24 | C23 | H8 | 179.6° | 180.0° |
| C24 | C25 | C26 | H9 | 178.6° | 179.7° |
| C24 | C25 | C27 | H10 | 64.2° | 160.0° |
| C24 | C25 | C27 | H11 | 176.0° | 40.0° |
| C23 | C24 | O29 | C30 | 13.0° | 0.1° |
| C24 | C23 | C22 | H7 | 178.3° | 180.0° |
| C24 | O29 | C30 | C31 | 178.0° | 180.0° |
| O29 | C24 | C23 | H8 | 0.4° | 0.0° |
| C24 | O29 | C30 | H12 | 58.2° | 60.1° |
| C24 | O29 | C30 | H13 | 62.1° | 59.9° |
| O29 | C30 | C31 | C32 | 72.6° | 175.0° |
| O29 | C30 | C31 | H12 | 119.8° | 120.0° |
| O29 | C30 | C31 | H13 | 119.9° | 120.1° |
| O29 | C30 | C31 | C33 | 136.8° | 116.3° |
| O29 | C30 | H12 | H13 | 120.4° | 120.0° |
| O29 | C30 | C31 | H14 | 75.6° | 29.4° |
| C33 | C32 | C31 | H15 | 109.5° | 107.5° |
| C33 | C32 | C31 | H16 | 109.5° | 107.5° |
| C32 | C33 | C31 | C30 | 102.4° | 107.5° |
| C32 | C33 | C31 | H17 | 109.5° | 107.5° |
| C32 | C33 | C31 | H18 | 109.5° | 107.5° |
| C33 | C32 | C31 | H14 | 110.1° | 107.5° |
| C33 | C32 | H15 | H16 | 144.8° | 145.8° |
| C32 | C33 | H17 | H18 | 144.7° | 145.6° |
| C32 | C31 | C30 | H14 | 148.2° | 145.7° |
| C32 | C31 | C30 | H12 | 167.5° | 55.1° |
| C32 | C31 | C30 | H13 | 47.3° | 64.9° |
| C31 | C32 | H15 | H16 | 144.7° | 145.7° |
| C30 | C31 | C33 | H14 | 147.6° | 145.0° |
| C31 | C30 | H12 | H13 | 120.4° | 120.0° |
| C30 | C31 | C32 | H15 | 148.8° | 0.0° |
| C30 | C31 | C32 | H16 | 7.8° | 145.0° |
| C30 | C31 | C33 | H17 | 7.1° | 145.0° |
| C30 | C31 | C33 | H18 | 148.1° | 0.0° |
| C33 | C31 | C30 | H12 | 103.3° | 123.8° |
| C33 | C31 | C30 | H13 | 16.9° | 3.8° |
| C31 | C33 | H17 | H18 | 144.7° | 145.7° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C22 | C23 | H8 | 1.8° | 0.0° |
| H10 | C27 | N28 | H21 | 59.9° | 59.9° |
| H10 | C27 | N28 | H22 | 179.9° | 176.0° |
| H11 | C27 | N28 | H21 | 59.9° | 60.0° |
| H11 | C27 | N28 | H22 | 60.1° | 64.0° |
| H12 | C30 | C31 | H14 | 44.3° | 90.6° |
| H13 | C30 | C31 | H14 | 164.5° | 149.4° |
| H14 | C31 | C32 | H15 | 0.6° | 145.0° |
| H14 | C31 | C32 | H16 | 140.4° | 0.0° |
| H14 | C31 | C33 | H17 | 140.5° | 0.0° |
| H14 | C31 | C33 | H18 | 0.6° | 145.0° |
| H15 | C32 | C33 | H17 | 141.0° | 145.0° |
| H15 | C32 | C33 | H18 | 0.0° | 0.1° |
| H16 | C32 | C33 | H17 | 0.1° | 0.1° |
| H16 | C32 | C33 | H18 | 141.1° | 145.1° |
