A1ABA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.43Å | |
| C02 | C03 | sing | 1.51Å | 1.55Å | |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.44Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| F18 | C15 | sing | 1.40Å | 1.34Å | |
| F17 | C15 | sing | 1.40Å | 1.37Å | |
| N09 | C08 | sing | 1.40Å | 1.49Å | |
| N09 | C14 | sing | 1.47Å | 1.46Å | |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| C08 | C07 | doub | 1.39Å | 1.43Å | Aromatic |
| C05 | C15 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | F16 | sing | 1.40Å | 1.35Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | O12 | sing | 1.43Å | 1.42Å | |
| C11 | O12 | sing | 1.43Å | 1.42Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 111.7° | 109.5° |
| O01 | C02 | H021 | 108.9° | 109.4° |
| O01 | C02 | H022 | 108.9° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 119.1° | 120.0° |
| C02 | C03 | C08 | 122.2° | 120.0° |
| C03 | C02 | H021 | 108.9° | 109.5° |
| C03 | C02 | H022 | 108.9° | 109.5° |
| C04 | C03 | C08 | 118.7° | 119.9° |
| C03 | C04 | C05 | 123.3° | 120.1° |
| C03 | C04 | H041 | 118.3° | 119.9° |
| C03 | C08 | N09 | 119.8° | 120.1° |
| C03 | C08 | C07 | 116.8° | 119.9° |
| C04 | C05 | C15 | 119.5° | 120.0° |
| C04 | C05 | C06 | 118.8° | 120.1° |
| C05 | C04 | H041 | 118.4° | 120.0° |
| F18 | C15 | F17 | 102.8° | 109.5° |
| F18 | C15 | C05 | 118.6° | 109.5° |
| F18 | C15 | F16 | 101.7° | 109.5° |
| F17 | C15 | C05 | 112.1° | 109.5° |
| F17 | C15 | F16 | 104.9° | 109.5° |
| C08 | N09 | C14 | 116.6° | 111.0° |
| C08 | N09 | C10 | 117.5° | 111.0° |
| N09 | C08 | C07 | 123.4° | 120.1° |
| C14 | N09 | C10 | 103.7° | 110.8° |
| N09 | C14 | C13 | 114.1° | 109.2° |
| N09 | C14 | H141 | 108.3° | 109.5° |
| N09 | C14 | H142 | 108.3° | 109.5° |
| N09 | C10 | C11 | 115.1° | 109.2° |
| N09 | C10 | H102 | 108.1° | 109.6° |
| N09 | C10 | H101 | 108.0° | 109.5° |
| C08 | C07 | C06 | 123.0° | 119.9° |
| C08 | C07 | H071 | 118.5° | 120.1° |
| C15 | C05 | C06 | 121.7° | 119.9° |
| C05 | C15 | F16 | 115.1° | 109.5° |
| C05 | C06 | C07 | 119.4° | 120.1° |
| C05 | C06 | H061 | 120.3° | 120.0° |
| C14 | C13 | O12 | 112.0° | 109.2° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C14 | C13 | H131 | 108.8° | 109.6° |
| C13 | C14 | H141 | 108.3° | 109.5° |
| C13 | C14 | H142 | 108.3° | 109.5° |
| C10 | C11 | O12 | 113.7° | 109.2° |
| C11 | C10 | H102 | 108.0° | 109.5° |
| C11 | C10 | H101 | 108.0° | 109.5° |
| C10 | C11 | H111 | 108.4° | 109.5° |
| C10 | C11 | H112 | 108.4° | 109.5° |
| C07 | C06 | H061 | 120.3° | 120.0° |
| C06 | C07 | H071 | 118.5° | 120.0° |
| C13 | O12 | C11 | 114.5° | 113.7° |
| O12 | C13 | H132 | 108.8° | 109.5° |
| O12 | C13 | H131 | 108.8° | 109.5° |
| O12 | C11 | H111 | 108.4° | 109.5° |
| O12 | C11 | H112 | 108.4° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H021 | 120.4° | 120.0° |
| O01 | C02 | C03 | H022 | 120.3° | 120.0° |
| O01 | C02 | C03 | C04 | 28.7° | 0.0° |
| O01 | C02 | C03 | C08 | 150.8° | 179.8° |
| O01 | C02 | H021 | H022 | 119.0° | 119.9° |
| C02 | C03 | C04 | C08 | 179.5° | 179.8° |
| C02 | C03 | C04 | C05 | 179.6° | 180.0° |
| C02 | C03 | C08 | N09 | 1.0° | 0.0° |
| C02 | C03 | C08 | C07 | 179.7° | 179.8° |
| C03 | C02 | H021 | H022 | 119.0° | 120.1° |
| C02 | C03 | C04 | H041 | 0.4° | 0.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C04 | C03 | C08 | N09 | 179.5° | 179.8° |
| C04 | C03 | C08 | C07 | 0.8° | 0.5° |
| C03 | C04 | C05 | C15 | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.0° |
| C04 | C03 | C02 | H021 | 91.7° | 120.0° |
| C04 | C03 | C02 | H022 | 149.0° | 120.0° |
| C08 | C03 | C04 | C05 | 0.1° | 0.2° |
| C03 | C08 | N09 | C07 | 178.6° | 179.8° |
| C03 | C08 | N09 | C14 | 78.9° | 120.0° |
| C03 | C08 | N09 | C10 | 157.1° | 116.4° |
| C03 | C08 | C07 | C06 | 0.8° | 0.5° |
| C08 | C03 | C02 | H021 | 88.8° | 60.3° |
| C08 | C03 | C02 | H022 | 30.5° | 59.7° |
| C08 | C03 | C04 | H041 | 179.9° | 179.7° |
| C03 | C08 | C07 | H071 | 179.2° | 179.7° |
| C04 | C05 | C15 | F18 | 74.8° | 30.0° |
| C04 | C05 | C15 | F17 | 44.7° | 150.0° |
| C04 | C05 | C15 | C06 | 179.1° | 180.0° |
| C04 | C05 | C15 | F16 | 164.5° | 90.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.0° |
| C04 | C05 | C06 | H061 | 179.4° | 179.9° |
| F18 | C15 | F17 | C05 | 128.4° | 120.0° |
| F18 | C15 | F17 | F16 | 106.0° | 120.0° |
| F18 | C15 | C05 | F16 | 120.7° | 120.0° |
| F18 | C15 | C05 | C06 | 106.1° | 150.0° |
| F17 | C15 | C05 | F16 | 119.8° | 120.0° |
| F17 | C15 | C05 | C06 | 134.4° | 30.0° |
| C08 | N09 | C14 | C10 | 130.8° | 123.7° |
| C08 | N09 | C14 | C13 | 64.5° | 177.6° |
| C08 | N09 | C10 | C11 | 85.3° | 177.6° |
| N09 | C08 | C07 | C06 | 179.5° | 179.8° |
| C08 | N09 | C10 | H102 | 153.9° | 62.5° |
| C08 | N09 | C10 | H101 | 35.5° | 57.7° |
| N09 | C08 | C07 | H071 | 0.5° | 0.0° |
| C08 | N09 | C14 | H141 | 56.2° | 57.7° |
| C08 | N09 | C14 | H142 | 174.8° | 62.4° |
| C14 | N09 | C08 | C07 | 99.7° | 60.2° |
| N09 | C14 | C13 | H141 | 120.7° | 119.9° |
| N09 | C14 | C13 | H142 | 120.7° | 120.0° |
| C14 | N09 | C10 | C11 | 44.9° | 58.7° |
| N09 | C14 | C13 | O12 | 29.6° | 56.9° |
| C14 | N09 | C10 | H102 | 75.9° | 61.3° |
| C14 | N09 | C10 | H101 | 165.7° | 178.6° |
| N09 | C14 | C13 | H132 | 90.8° | 176.8° |
| N09 | C14 | C13 | H131 | 150.0° | 63.1° |
| N09 | C14 | H141 | H142 | 117.9° | 120.1° |
| C10 | N09 | C08 | C07 | 24.3° | 63.4° |
| C10 | N09 | C14 | C13 | 66.3° | 58.7° |
| N09 | C10 | C11 | H102 | 120.8° | 120.0° |
| N09 | C10 | C11 | H101 | 120.8° | 119.9° |
| N09 | C10 | C11 | O12 | 9.8° | 56.9° |
| N09 | C10 | H102 | H101 | 117.5° | 120.2° |
| N09 | C10 | C11 | H111 | 110.8° | 63.1° |
| N09 | C10 | C11 | H112 | 130.5° | 176.8° |
| C10 | N09 | C14 | H141 | 173.0° | 178.6° |
| C10 | N09 | C14 | H142 | 54.4° | 61.3° |
| C08 | C07 | C06 | C05 | 0.1° | 0.2° |
| C08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C08 | C07 | C06 | H061 | 179.9° | 179.8° |
| C15 | C05 | C06 | C07 | 179.7° | 180.0° |
| C15 | C05 | C04 | H041 | 0.2° | 0.0° |
| C15 | C05 | C06 | H061 | 0.3° | 0.1° |
| C06 | C05 | C15 | F16 | 14.6° | 90.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C06 | C05 | C04 | H041 | 179.3° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C14 | C13 | O12 | H132 | 120.4° | 119.9° |
| C14 | C13 | O12 | H131 | 120.4° | 120.0° |
| C14 | C13 | O12 | C11 | 30.9° | 58.7° |
| C14 | C13 | H132 | H131 | 118.8° | 120.1° |
| C13 | C14 | H141 | H142 | 117.9° | 120.1° |
| C10 | C11 | O12 | C13 | 50.7° | 58.7° |
| C10 | C11 | O12 | H111 | 120.6° | 119.9° |
| C10 | C11 | O12 | H112 | 120.6° | 119.9° |
| C11 | C10 | H102 | H101 | 117.4° | 120.1° |
| C10 | C11 | H111 | H112 | 118.1° | 120.1° |
| O12 | C13 | H132 | H131 | 118.8° | 120.1° |
| C13 | O12 | C11 | H111 | 69.9° | 61.2° |
| C13 | O12 | C11 | H112 | 171.3° | 178.6° |
| O12 | C13 | C14 | H141 | 150.3° | 176.8° |
| O12 | C13 | C14 | H142 | 91.1° | 63.1° |
| O12 | C11 | C10 | H102 | 130.7° | 63.1° |
| O12 | C11 | C10 | H101 | 111.0° | 176.8° |
| C11 | O12 | C13 | H132 | 151.3° | 178.6° |
| C11 | O12 | C13 | H131 | 89.5° | 61.3° |
| O12 | C11 | H111 | H112 | 118.1° | 120.2° |
| H102 | C10 | C11 | H111 | 10.0° | 176.9° |
| H102 | C10 | C11 | H112 | 108.7° | 56.8° |
| H101 | C10 | C11 | H111 | 128.4° | 56.8° |
| H101 | C10 | C11 | H112 | 9.7° | 63.3° |
| H132 | C13 | C14 | H141 | 29.9° | 63.3° |
| H132 | C13 | C14 | H142 | 148.5° | 56.8° |
| H131 | C13 | C14 | H141 | 89.3° | 56.8° |
| H131 | C13 | C14 | H142 | 29.3° | 176.9° |
| H021 | C02 | O01 | H011 | 59.7° | 60.0° |
| H022 | C02 | O01 | H011 | 59.7° | 59.9° |
| H061 | C06 | C07 | H071 | 0.1° | 0.0° |
