A1ASS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C10 | C09 | sing | 1.54Å | 1.57Å | |
| C12 | C09 | sing | 1.54Å | 1.56Å | |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | N07 | sing | 1.35Å | 1.42Å | |
| C08 | O13 | doub | 1.21Å | 1.23Å | |
| N07 | C06 | sing | 1.40Å | 1.41Å | |
| C19 | C18 | doub | 1.35Å | 1.39Å | Aromatic |
| C19 | N20 | sing | 1.34Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.41Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.34Å | Aromatic |
| C06 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| N17 | C21 | sing | 1.36Å | 1.40Å | Aromatic |
| N17 | C16 | sing | 1.40Å | 1.42Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.51Å | |
| F01 | C02 | sing | 1.40Å | 1.36Å | |
| C02 | F22 | sing | 1.40Å | 1.35Å | |
| C02 | F03 | sing | 1.40Å | 1.37Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N07 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 88.9° | 87.1° |
| C11 | C10 | C09 | 90.3° | 87.1° |
| C11 | C10 | H1 | 114.0° | 113.6° |
| C11 | C10 | H2 | 114.0° | 113.7° |
| C10 | C11 | H7 | 114.3° | 113.6° |
| C10 | C11 | H8 | 114.3° | 113.6° |
| C11 | C12 | C09 | 90.6° | 87.1° |
| C12 | C11 | H7 | 114.4° | 113.6° |
| C12 | C11 | H8 | 114.3° | 113.6° |
| C11 | C12 | H9 | 114.0° | 113.7° |
| C11 | C12 | H10 | 113.9° | 113.6° |
| C10 | C09 | C12 | 87.0° | 87.0° |
| C10 | C09 | C08 | 115.1° | 113.6° |
| C09 | C10 | H1 | 114.0° | 113.6° |
| C09 | C10 | H2 | 114.0° | 113.6° |
| C10 | C09 | H6 | 112.2° | 113.6° |
| C12 | C09 | C08 | 115.0° | 113.6° |
| C12 | C09 | H6 | 112.3° | 113.7° |
| C09 | C12 | H9 | 113.9° | 113.7° |
| C09 | C12 | H10 | 114.0° | 113.6° |
| C09 | C08 | N07 | 124.0° | 120.0° |
| C09 | C08 | O13 | 117.9° | 120.0° |
| C08 | C09 | H6 | 112.7° | 112.9° |
| N07 | C08 | O13 | 118.1° | 120.0° |
| C08 | N07 | C06 | 126.0° | 120.0° |
| C08 | N07 | H14 | 117.0° | 120.0° |
| N07 | C06 | C16 | 122.8° | 120.1° |
| N07 | C06 | C05 | 121.1° | 120.1° |
| C06 | N07 | H14 | 117.0° | 120.0° |
| C18 | C19 | N20 | 110.0° | 108.2° |
| C19 | C18 | N17 | 106.4° | 106.9° |
| C19 | C18 | H12 | 126.8° | 126.6° |
| C18 | C19 | H13 | 125.0° | 125.9° |
| C19 | N20 | C21 | 106.4° | 109.4° |
| N20 | C19 | H13 | 125.0° | 125.9° |
| C18 | N17 | C21 | 106.2° | 107.0° |
| C18 | N17 | C16 | 129.9° | 126.5° |
| N17 | C18 | H12 | 126.8° | 126.5° |
| N20 | C21 | N17 | 111.0° | 108.6° |
| N20 | C21 | H4 | 124.5° | 125.7° |
| C16 | C06 | C05 | 116.1° | 119.8° |
| C06 | C16 | N17 | 122.8° | 120.1° |
| C06 | C16 | C15 | 120.6° | 119.8° |
| C06 | C05 | C04 | 122.5° | 120.0° |
| C06 | C05 | H5 | 118.7° | 120.0° |
| C21 | N17 | C16 | 123.9° | 126.5° |
| N17 | C21 | H4 | 124.5° | 125.7° |
| N17 | C16 | C15 | 116.5° | 120.1° |
| C16 | C15 | C14 | 121.4° | 120.1° |
| C16 | C15 | H3 | 119.3° | 119.9° |
| C05 | C04 | C14 | 121.2° | 120.2° |
| C05 | C04 | C02 | 118.8° | 119.9° |
| C04 | C05 | H5 | 118.8° | 120.0° |
| C15 | C14 | C04 | 118.1° | 120.1° |
| C14 | C15 | H3 | 119.3° | 120.0° |
| C15 | C14 | H11 | 121.0° | 119.9° |
| C14 | C04 | C02 | 120.0° | 119.9° |
| C04 | C14 | H11 | 120.9° | 119.9° |
| C04 | C02 | F01 | 111.7° | 109.5° |
| C04 | C02 | F22 | 116.7° | 109.4° |
| C04 | C02 | F03 | 116.3° | 109.5° |
| F01 | C02 | F22 | 104.3° | 109.4° |
| F01 | C02 | F03 | 102.8° | 109.5° |
| F22 | C02 | F03 | 103.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 112.9° |
| H7 | C11 | H8 | 109.5° | 112.9° |
| H9 | C12 | H10 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H7 | 116.3° | 114.6° |
| C10 | C11 | C12 | H8 | 116.3° | 114.6° |
| C11 | C10 | C09 | H1 | 116.6° | 114.6° |
| C11 | C10 | C09 | H2 | 116.6° | 114.6° |
| C10 | C11 | C12 | C09 | 13.7° | 25.5° |
| C11 | C10 | C09 | C08 | 129.8° | 140.0° |
| C11 | C10 | H1 | H2 | 129.1° | 131.4° |
| C11 | C10 | C09 | H6 | 99.5° | 89.2° |
| C10 | C11 | H7 | H8 | 129.8° | 131.2° |
| C10 | C11 | C12 | H9 | 130.4° | 89.2° |
| C10 | C11 | C12 | H10 | 102.9° | 140.0° |
| C11 | C12 | C09 | H9 | 116.7° | 114.6° |
| C11 | C12 | C09 | H10 | 116.7° | 114.5° |
| C11 | C12 | C09 | C08 | 129.9° | 140.0° |
| C12 | C11 | C10 | H1 | 102.9° | 140.0° |
| C12 | C11 | C10 | H2 | 130.3° | 89.1° |
| C11 | C12 | C09 | H6 | 99.3° | 89.1° |
| C12 | C11 | H7 | H8 | 129.8° | 131.3° |
| C11 | C12 | H9 | H10 | 128.9° | 131.2° |
| C10 | C09 | C12 | C08 | 116.4° | 114.5° |
| C10 | C09 | C12 | H6 | 112.8° | 114.6° |
| C10 | C09 | C08 | H6 | 130.5° | 131.2° |
| C10 | C09 | C08 | N07 | 112.0° | 179.9° |
| C10 | C09 | C08 | O13 | 67.9° | 0.1° |
| C09 | C10 | H1 | H2 | 129.1° | 131.1° |
| C09 | C10 | C11 | H7 | 102.7° | 89.1° |
| C09 | C10 | C11 | H8 | 130.0° | 140.0° |
| C10 | C09 | C12 | H9 | 130.2° | 89.2° |
| C10 | C09 | C12 | H10 | 103.2° | 140.0° |
| C12 | C09 | C08 | H6 | 130.6° | 131.3° |
| C12 | C09 | C08 | N07 | 149.1° | 82.5° |
| C12 | C09 | C08 | O13 | 31.1° | 97.4° |
| C12 | C09 | C10 | H1 | 103.1° | 140.0° |
| C12 | C09 | C10 | H2 | 130.1° | 89.2° |
| C09 | C12 | C11 | H7 | 102.6° | 89.1° |
| C09 | C12 | C11 | H8 | 130.1° | 140.0° |
| C09 | C12 | H9 | H10 | 128.9° | 131.2° |
| C09 | C08 | N07 | O13 | 179.9° | 179.9° |
| C09 | C08 | N07 | C06 | 180.0° | 175.5° |
| C08 | C09 | C10 | H1 | 13.2° | 105.5° |
| C08 | C09 | C10 | H2 | 113.6° | 25.3° |
| C08 | C09 | C12 | H9 | 113.4° | 25.4° |
| C08 | C09 | C12 | H10 | 13.2° | 105.5° |
| C09 | C08 | N07 | H14 | 0.1° | 4.3° |
| C08 | N07 | C06 | H14 | 180.0° | 179.8° |
| C08 | N07 | C06 | C16 | 86.7° | 144.7° |
| C08 | N07 | C06 | C05 | 92.5° | 34.8° |
| N07 | C08 | C09 | H6 | 18.5° | 48.8° |
| O13 | C08 | N07 | C06 | 0.1° | 4.7° |
| O13 | C08 | C09 | H6 | 161.7° | 131.3° |
| O13 | C08 | N07 | H14 | 179.9° | 175.5° |
| N07 | C06 | C16 | C05 | 179.3° | 179.5° |
| N07 | C06 | C16 | N17 | 1.4° | 0.0° |
| N07 | C06 | C16 | C15 | 179.8° | 180.0° |
| N07 | C06 | C05 | C04 | 179.9° | 179.7° |
| N07 | C06 | C05 | H5 | 0.1° | 0.2° |
| C18 | C19 | N20 | H13 | 180.0° | 179.9° |
| C19 | C18 | N17 | H12 | 180.0° | 179.9° |
| C18 | C19 | N20 | C21 | 0.4° | 0.2° |
| C19 | C18 | N17 | C21 | 0.2° | 0.1° |
| C19 | C18 | N17 | C16 | 179.7° | 179.8° |
| N20 | C19 | C18 | N17 | 0.1° | 0.0° |
| C19 | N20 | C21 | N17 | 0.5° | 0.3° |
| C19 | N20 | C21 | H4 | 179.5° | 180.0° |
| N20 | C19 | C18 | H12 | 179.9° | 179.8° |
| C18 | N17 | C21 | N20 | 0.4° | 0.3° |
| C18 | N17 | C16 | C06 | 56.1° | 130.0° |
| C18 | N17 | C21 | C16 | 179.5° | 180.0° |
| C18 | N17 | C16 | C15 | 125.4° | 49.9° |
| C18 | N17 | C21 | H4 | 179.6° | 180.0° |
| N17 | C18 | C19 | H13 | 179.9° | 179.9° |
| N20 | C21 | N17 | H4 | 180.0° | 179.8° |
| N20 | C21 | N17 | C16 | 179.9° | 179.7° |
| C21 | N20 | C19 | H13 | 179.6° | 179.9° |
| C06 | C16 | N17 | C21 | 123.3° | 50.0° |
| C06 | C16 | N17 | C15 | 178.5° | 179.9° |
| C16 | C06 | C05 | C04 | 0.6° | 0.8° |
| C06 | C16 | C15 | C14 | 0.9° | 0.0° |
| C06 | C16 | C15 | H3 | 179.1° | 179.7° |
| C16 | C06 | C05 | H5 | 179.4° | 179.7° |
| C16 | C06 | N07 | H14 | 93.3° | 35.1° |
| C05 | C06 | C16 | N17 | 179.4° | 179.5° |
| C05 | C06 | C16 | C15 | 0.9° | 0.5° |
| C06 | C05 | C04 | H5 | 180.0° | 179.5° |
| C06 | C05 | C04 | C14 | 0.2° | 0.5° |
| C06 | C05 | C04 | C02 | 179.9° | 179.5° |
| C05 | C06 | N07 | H14 | 87.4° | 145.4° |
| C21 | N17 | C16 | C15 | 55.3° | 130.0° |
| C21 | N17 | C18 | H12 | 179.8° | 180.0° |
| N17 | C16 | C15 | C14 | 179.4° | 179.9° |
| N17 | C16 | C15 | H3 | 0.6° | 0.2° |
| C16 | N17 | C21 | H4 | 0.1° | 0.1° |
| C16 | N17 | C18 | H12 | 0.3° | 0.0° |
| C16 | C15 | C14 | H3 | 180.0° | 179.7° |
| C16 | C15 | C14 | C04 | 0.4° | 0.3° |
| C16 | C15 | C14 | H11 | 179.6° | 179.8° |
| C05 | C04 | C14 | C15 | 0.1° | 0.0° |
| C05 | C04 | C14 | C02 | 180.0° | 180.0° |
| C05 | C04 | C02 | F01 | 36.0° | 60.0° |
| C05 | C04 | C02 | F22 | 83.8° | 180.0° |
| C05 | C04 | C02 | F03 | 153.6° | 60.0° |
| C05 | C04 | C14 | H11 | 179.9° | 180.0° |
| C15 | C14 | C04 | H11 | 180.0° | 180.0° |
| C15 | C14 | C04 | C02 | 179.9° | 180.0° |
| C14 | C04 | C02 | F01 | 144.0° | 120.0° |
| C14 | C04 | C02 | F22 | 96.1° | 0.0° |
| C14 | C04 | C02 | F03 | 26.4° | 120.0° |
| C04 | C14 | C15 | H3 | 179.6° | 180.0° |
| C14 | C04 | C05 | H5 | 179.8° | 180.0° |
| C04 | C02 | F01 | F22 | 126.9° | 120.0° |
| C04 | C02 | F01 | F03 | 125.5° | 120.0° |
| C04 | C02 | F22 | F03 | 129.1° | 120.0° |
| C02 | C04 | C05 | H5 | 0.2° | 0.0° |
| C02 | C04 | C14 | H11 | 0.0° | 0.0° |
| F01 | C02 | F22 | F03 | 107.2° | 120.0° |
| H1 | C10 | C09 | H6 | 143.9° | 25.4° |
| H1 | C10 | C11 | H7 | 140.7° | 25.4° |
| H1 | C10 | C11 | H8 | 13.4° | 105.5° |
| H2 | C10 | C09 | H6 | 17.2° | 156.2° |
| H2 | C10 | C11 | H7 | 13.9° | 156.4° |
| H2 | C10 | C11 | H8 | 113.4° | 25.5° |
| H3 | C15 | C14 | H11 | 0.4° | 0.0° |
| H6 | C09 | C12 | H9 | 17.3° | 156.3° |
| H6 | C09 | C12 | H10 | 144.0° | 25.4° |
| H7 | C11 | C12 | H9 | 14.1° | 156.3° |
| H7 | C11 | C12 | H10 | 140.7° | 25.4° |
| H8 | C11 | C12 | H9 | 113.3° | 25.4° |
| H8 | C11 | C12 | H10 | 13.4° | 105.4° |
| H12 | C18 | C19 | H13 | 0.1° | 0.1° |
