A1CIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C04 | N03 | sing | 1.46Å | 1.45Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| N06 | C05 | doub | 1.30Å | 1.34Å | Aromatic |
| C07 | N06 | sing | 1.35Å | 1.32Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| BR12 | C11 | sing | 1.89Å | 1.94Å | |
| C13 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.53Å | |
| C15 | C07 | doub | 1.36Å | 1.36Å | Aromatic |
| N16 | C15 | sing | 1.37Å | 1.31Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.46Å | |
| N17 | C02 | sing | 1.35Å | 1.45Å | |
| C18 | N17 | sing | 1.39Å | 1.46Å | |
| N19 | C18 | doub | 1.29Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.35Å | 1.45Å | Aromatic |
| C21 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| F25 | C24 | sing | 1.40Å | 1.36Å | |
| F26 | C24 | sing | 1.40Å | 1.37Å | |
| F27 | C24 | sing | 1.40Å | 1.37Å | |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C28 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| S30 | C29 | sing | 1.76Å | 1.65Å | Aromatic |
| C05 | N16 | sing | 1.35Å | 1.34Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | S30 | sing | 1.76Å | 1.68Å | Aromatic |
| C20 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 121.6° | 120.0° |
| O01 | C02 | N17 | 122.1° | 120.0° |
| N03 | C04 | C05 | 105.9° | 109.5° |
| C04 | N03 | C02 | 122.6° | 120.0° |
| N03 | C04 | H041 | 110.3° | 109.4° |
| N03 | C04 | H042 | 110.4° | 109.5° |
| C04 | N03 | H031 | 118.7° | 120.0° |
| C04 | C05 | N06 | 123.2° | 125.5° |
| C04 | C05 | N16 | 128.7° | 125.5° |
| C05 | C04 | H041 | 110.3° | 109.5° |
| C05 | C04 | H042 | 110.3° | 109.5° |
| C05 | N06 | C07 | 108.1° | 109.2° |
| N06 | C05 | N16 | 108.1° | 109.1° |
| N06 | C07 | C08 | 124.2° | 126.2° |
| N06 | C07 | C15 | 107.8° | 107.7° |
| C08 | C09 | C10 | 119.8° | 119.9° |
| C09 | C08 | C07 | 121.0° | 120.1° |
| C09 | C08 | C14 | 120.0° | 119.8° |
| C08 | C09 | H091 | 120.1° | 120.1° |
| C09 | C10 | C11 | 120.1° | 120.1° |
| C09 | C10 | H101 | 120.0° | 119.9° |
| C10 | C09 | H091 | 120.1° | 120.1° |
| C10 | C11 | BR12 | 120.4° | 119.9° |
| C10 | C11 | C13 | 120.0° | 120.2° |
| C11 | C10 | H101 | 119.9° | 120.0° |
| BR12 | C11 | C13 | 119.6° | 119.9° |
| C11 | C13 | C14 | 119.8° | 120.1° |
| C11 | C13 | H131 | 120.1° | 119.9° |
| C13 | C14 | C08 | 120.2° | 119.9° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C08 | C07 | C15 | 127.9° | 126.1° |
| C07 | C08 | C14 | 119.0° | 120.1° |
| C07 | C15 | N16 | 107.8° | 106.7° |
| C07 | C15 | H151 | 126.1° | 126.7° |
| C15 | N16 | C05 | 108.2° | 107.4° |
| N16 | C15 | H151 | 126.1° | 126.6° |
| C15 | N16 | H161 | 125.9° | 126.3° |
| N03 | C02 | N17 | 116.3° | 120.0° |
| C02 | N03 | H031 | 118.7° | 120.0° |
| C02 | N17 | C18 | 127.5° | 120.0° |
| C02 | N17 | H171 | 116.3° | 120.0° |
| N17 | C18 | N19 | 129.0° | 124.8° |
| N17 | C18 | S30 | 121.2° | 124.8° |
| C18 | N17 | H171 | 116.3° | 120.0° |
| C18 | N19 | C20 | 109.7° | 117.9° |
| N19 | C18 | S30 | 109.7° | 110.4° |
| N19 | C20 | C21 | 125.4° | 128.7° |
| N19 | C20 | C29 | 115.3° | 112.9° |
| C20 | C21 | C22 | 120.3° | 120.4° |
| C21 | C20 | C29 | 119.3° | 118.4° |
| C20 | C21 | H211 | 119.8° | 119.8° |
| C21 | C22 | C23 | 119.7° | 120.6° |
| C22 | C21 | H211 | 119.9° | 119.7° |
| C21 | C22 | H221 | 120.1° | 119.7° |
| C22 | C23 | C24 | 121.7° | 120.0° |
| C22 | C23 | C28 | 120.0° | 120.0° |
| C23 | C22 | H221 | 120.2° | 119.7° |
| F25 | C24 | F26 | 109.0° | 109.5° |
| F25 | C24 | F27 | 109.9° | 109.5° |
| F25 | C24 | C23 | 109.4° | 109.4° |
| F26 | C24 | F27 | 109.3° | 109.5° |
| F26 | C24 | C23 | 109.3° | 109.5° |
| F27 | C24 | C23 | 110.0° | 109.4° |
| C24 | C23 | C28 | 118.3° | 120.0° |
| C23 | C28 | C29 | 120.3° | 120.2° |
| C23 | C28 | H281 | 119.8° | 119.9° |
| C28 | C29 | S30 | 132.2° | 131.2° |
| C28 | C29 | C20 | 120.4° | 120.4° |
| C29 | C28 | H281 | 119.9° | 119.9° |
| C29 | S30 | C18 | 97.7° | 90.5° |
| S30 | C29 | C20 | 107.5° | 108.4° |
| C05 | N16 | H161 | 125.9° | 126.3° |
| C08 | C14 | H141 | 119.9° | 120.0° |
| H041 | C04 | H042 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 0.5° | 0.1° |
| O01 | C02 | N03 | N17 | 179.8° | 180.0° |
| O01 | C02 | N17 | C18 | 0.5° | 0.0° |
| O01 | C02 | N03 | H031 | 179.5° | 180.0° |
| O01 | C02 | N17 | H171 | 179.5° | 179.9° |
| N03 | C04 | C05 | H041 | 119.4° | 120.0° |
| N03 | C04 | C05 | H042 | 119.4° | 120.1° |
| N03 | C04 | C05 | N06 | 0.7° | 85.4° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | N17 | 179.3° | 180.0° |
| N03 | C04 | C05 | N16 | 179.7° | 95.0° |
| N03 | C04 | H041 | H042 | 121.7° | 120.0° |
| C04 | C05 | N06 | N16 | 179.7° | 179.6° |
| C04 | C05 | N06 | C07 | 179.7° | 179.9° |
| C04 | C05 | N16 | C15 | 179.7° | 180.0° |
| C05 | C04 | N03 | C02 | 103.6° | 180.0° |
| C05 | C04 | H041 | H042 | 121.6° | 120.0° |
| C05 | C04 | N03 | H031 | 76.4° | 0.1° |
| C04 | C05 | N16 | H161 | 0.3° | 0.3° |
| C05 | N06 | C07 | C08 | 179.8° | 180.0° |
| C05 | N06 | C07 | C15 | 0.1° | 0.0° |
| N06 | C05 | N16 | C15 | 0.0° | 0.4° |
| N06 | C05 | C04 | H041 | 120.1° | 34.5° |
| N06 | C05 | C04 | H042 | 118.8° | 154.5° |
| N06 | C05 | N16 | H161 | 180.0° | 179.9° |
| N06 | C07 | C08 | C09 | 135.7° | 179.5° |
| N06 | C07 | C08 | C15 | 179.7° | 180.0° |
| N06 | C07 | C15 | N16 | 0.1° | 0.3° |
| C07 | N06 | C05 | N16 | 0.1° | 0.3° |
| N06 | C07 | C08 | C14 | 43.7° | 0.0° |
| N06 | C07 | C15 | H151 | 179.9° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.3° |
| C09 | C08 | C14 | C13 | 0.3° | 0.6° |
| C09 | C08 | C07 | C14 | 179.4° | 179.5° |
| C09 | C08 | C07 | C15 | 44.6° | 0.5° |
| C08 | C09 | C10 | H101 | 179.9° | 180.0° |
| C09 | C08 | C14 | H141 | 179.7° | 179.4° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | BR12 | 180.0° | 180.0° |
| C09 | C10 | C11 | C13 | 0.1° | 0.0° |
| C10 | C09 | C08 | C07 | 179.7° | 180.0° |
| C10 | C09 | C08 | C14 | 0.3° | 0.5° |
| C10 | C11 | BR12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C13 | C14 | 0.0° | 0.0° |
| C10 | C11 | C13 | H131 | 180.0° | 179.9° |
| C11 | C10 | C09 | H091 | 179.9° | 179.7° |
| BR12 | C11 | C13 | C14 | 180.0° | 180.0° |
| BR12 | C11 | C10 | H101 | 0.1° | 0.3° |
| BR12 | C11 | C13 | H131 | 0.0° | 0.0° |
| C11 | C13 | C14 | H131 | 180.0° | 179.9° |
| C11 | C13 | C14 | C08 | 0.2° | 0.3° |
| C13 | C11 | C10 | H101 | 179.9° | 179.7° |
| C11 | C13 | C14 | H141 | 179.8° | 179.7° |
| C13 | C14 | C08 | C07 | 179.7° | 180.0° |
| C13 | C14 | C08 | H141 | 180.0° | 180.0° |
| C08 | C07 | C15 | N16 | 179.8° | 179.8° |
| C08 | C07 | C15 | H151 | 0.2° | 0.1° |
| C07 | C08 | C09 | H091 | 0.3° | 0.0° |
| C07 | C08 | C14 | H141 | 0.3° | 0.1° |
| C07 | C15 | N16 | H151 | 180.0° | 179.7° |
| C07 | C15 | N16 | C05 | 0.0° | 0.4° |
| C15 | C07 | C08 | C14 | 136.0° | 180.0° |
| C07 | C15 | N16 | H161 | 179.9° | 179.9° |
| C15 | N16 | C05 | H161 | 180.0° | 179.6° |
| N03 | C02 | N17 | C18 | 179.6° | 179.9° |
| C02 | N03 | C04 | H041 | 136.9° | 60.0° |
| C02 | N03 | C04 | H042 | 15.8° | 59.9° |
| N03 | C02 | N17 | H171 | 0.4° | 0.0° |
| C02 | N17 | C18 | H171 | 180.0° | 179.9° |
| C02 | N17 | C18 | N19 | 24.6° | 0.1° |
| C02 | N17 | C18 | S30 | 156.4° | 180.0° |
| N17 | C02 | N03 | H031 | 0.7° | 0.0° |
| N17 | C18 | N19 | S30 | 179.1° | 179.9° |
| N17 | C18 | N19 | C20 | 178.9° | 180.0° |
| N17 | C18 | S30 | C29 | 179.1° | 180.0° |
| C18 | N19 | C20 | C21 | 179.8° | 179.8° |
| N19 | C18 | S30 | C29 | 0.0° | 0.0° |
| C18 | N19 | C20 | C29 | 0.3° | 0.1° |
| N19 | C18 | N17 | H171 | 155.4° | 180.0° |
| N19 | C20 | C21 | C29 | 179.5° | 179.7° |
| N19 | C20 | C21 | C22 | 179.6° | 179.9° |
| N19 | C20 | C29 | C28 | 179.7° | 179.7° |
| N19 | C20 | C29 | S30 | 0.3° | 0.0° |
| C20 | N19 | C18 | S30 | 0.2° | 0.1° |
| N19 | C20 | C21 | H211 | 0.4° | 0.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C21 | C20 | C29 | C28 | 0.1° | 0.6° |
| C21 | C20 | C29 | S30 | 179.8° | 179.8° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C21 | C22 | C23 | C28 | 0.2° | 0.1° |
| C22 | C21 | C20 | C29 | 0.2° | 0.2° |
| C22 | C23 | C24 | F25 | 71.3° | 90.1° |
| C22 | C23 | C24 | F26 | 169.5° | 29.9° |
| C22 | C23 | C24 | F27 | 49.5° | 149.9° |
| C22 | C23 | C24 | C28 | 179.7° | 179.9° |
| C22 | C23 | C28 | C29 | 0.2° | 0.2° |
| C23 | C22 | C21 | H211 | 179.8° | 179.9° |
| C22 | C23 | C28 | H281 | 179.8° | 180.0° |
| F25 | C24 | F26 | F27 | 120.1° | 120.0° |
| F25 | C24 | F26 | C23 | 119.5° | 120.0° |
| F25 | C24 | F27 | C23 | 120.5° | 119.9° |
| F25 | C24 | C23 | C28 | 108.4° | 90.0° |
| F26 | C24 | F27 | C23 | 120.0° | 120.1° |
| F26 | C24 | C23 | C28 | 10.8° | 150.0° |
| F27 | C24 | C23 | C28 | 130.8° | 29.9° |
| C24 | C23 | C28 | C29 | 179.9° | 179.7° |
| C24 | C23 | C22 | H221 | 0.1° | 0.1° |
| C24 | C23 | C28 | H281 | 0.1° | 0.1° |
| C23 | C28 | C29 | H281 | 180.0° | 179.7° |
| C23 | C28 | C29 | S30 | 179.8° | 179.8° |
| C23 | C28 | C29 | C20 | 0.1° | 0.6° |
| C28 | C23 | C22 | H221 | 179.8° | 180.0° |
| C28 | C29 | S30 | C20 | 179.9° | 179.6° |
| C28 | C29 | S30 | C18 | 179.8° | 179.6° |
| S30 | C29 | C28 | H281 | 0.2° | 0.1° |
| C05 | N16 | C15 | H151 | 180.0° | 179.9° |
| N16 | C05 | C04 | H041 | 60.3° | 145.0° |
| N16 | C05 | C04 | H042 | 60.8° | 25.1° |
| C08 | C14 | C13 | H131 | 179.8° | 179.8° |
| C14 | C08 | C09 | H091 | 179.7° | 179.5° |
| C18 | S30 | C29 | C20 | 0.1° | 0.0° |
| S30 | C18 | N17 | H171 | 23.6° | 0.1° |
| C29 | C20 | C21 | H211 | 179.9° | 179.7° |
| C20 | C29 | C28 | H281 | 179.8° | 179.7° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H131 | C13 | C14 | H141 | 0.2° | 0.3° |
| H151 | C15 | N16 | H161 | 0.1° | 0.2° |
| H211 | C21 | C22 | H221 | 0.2° | 0.1° |
| H041 | C04 | N03 | H031 | 43.0° | 120.0° |
| H042 | C04 | N03 | H031 | 164.2° | 120.0° |






