A1CBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | O01 | doub | 1.22Å | 1.18Å | |
| O03 | N02 | sing | 1.22Å | 1.39Å | |
| C04 | N02 | sing | 1.48Å | 1.45Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| O11 | C09 | doub | 1.21Å | 1.19Å | |
| C09 | N08 | sing | 1.35Å | 1.45Å | |
| C12 | N08 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.54Å | 1.51Å | |
| N08 | C07 | sing | 1.40Å | 1.50Å | |
| C14 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | O03 | 119.8° | 120.0° |
| O01 | N02 | C04 | 121.5° | 120.0° |
| O03 | N02 | C04 | 118.6° | 120.0° |
| N02 | C04 | C05 | 116.8° | 120.1° |
| N02 | C04 | C15 | 122.4° | 120.1° |
| C04 | C05 | C06 | 119.4° | 120.2° |
| C05 | C04 | C15 | 120.8° | 119.9° |
| C04 | C05 | H051 | 120.3° | 119.9° |
| C05 | C06 | C07 | 121.0° | 120.5° |
| C05 | C06 | C13 | 131.0° | 131.0° |
| C06 | C05 | H051 | 120.3° | 120.0° |
| C06 | C07 | N08 | 108.2° | 111.7° |
| C06 | C07 | C14 | 119.1° | 119.1° |
| C07 | C06 | C13 | 108.0° | 108.6° |
| C10 | C09 | O11 | 119.2° | 120.0° |
| C10 | C09 | N08 | 119.7° | 120.0° |
| C09 | C10 | H101 | 109.5° | 109.4° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.4° |
| O11 | C09 | N08 | 121.1° | 120.0° |
| C09 | N08 | C12 | 125.8° | 125.0° |
| C09 | N08 | C07 | 127.9° | 125.0° |
| N08 | C12 | C13 | 103.9° | 105.2° |
| C12 | N08 | C07 | 106.2° | 110.0° |
| N08 | C12 | H122 | 110.9° | 110.3° |
| N08 | C12 | H121 | 110.9° | 110.3° |
| C12 | C13 | C06 | 104.1° | 104.6° |
| C13 | C12 | H122 | 110.9° | 110.3° |
| C13 | C12 | H121 | 110.8° | 110.4° |
| C12 | C13 | H132 | 110.8° | 110.4° |
| C12 | C13 | H131 | 110.8° | 110.5° |
| N08 | C07 | C14 | 132.5° | 129.3° |
| C07 | C14 | C15 | 120.1° | 120.3° |
| C07 | C14 | H141 | 119.9° | 119.9° |
| C14 | C15 | C04 | 119.5° | 120.2° |
| C15 | C14 | H141 | 119.9° | 119.9° |
| C14 | C15 | H151 | 120.3° | 119.9° |
| C04 | C15 | H151 | 120.2° | 119.9° |
| C06 | C13 | H132 | 110.8° | 110.3° |
| C06 | C13 | H131 | 110.8° | 110.5° |
| H122 | C12 | H121 | 109.5° | 110.3° |
| H132 | C13 | H131 | 109.5° | 110.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | O03 | C04 | 178.8° | 180.0° |
| O01 | N02 | C04 | C05 | 169.6° | 180.0° |
| O01 | N02 | C04 | C15 | 11.0° | 0.0° |
| O03 | N02 | C04 | C05 | 9.2° | 0.0° |
| O03 | N02 | C04 | C15 | 170.2° | 180.0° |
| N02 | C04 | C05 | C15 | 179.4° | 180.0° |
| N02 | C04 | C05 | C06 | 179.7° | 180.0° |
| N02 | C04 | C15 | C14 | 179.7° | 180.0° |
| N02 | C04 | C15 | H151 | 0.3° | 0.0° |
| N02 | C04 | C05 | H051 | 0.3° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.1° | 0.0° |
| C05 | C04 | C15 | C14 | 0.3° | 0.0° |
| C04 | C05 | C06 | C13 | 178.2° | 179.9° |
| C05 | C04 | C15 | H151 | 179.7° | 180.0° |
| C05 | C06 | C07 | C13 | 179.5° | 179.9° |
| C05 | C06 | C13 | C12 | 160.1° | 180.0° |
| C05 | C06 | C07 | N08 | 178.3° | 180.0° |
| C05 | C06 | C07 | C14 | 2.0° | 0.0° |
| C06 | C05 | C04 | C15 | 0.3° | 0.0° |
| C05 | C06 | C13 | H132 | 80.7° | 61.3° |
| C05 | C06 | C13 | H131 | 41.0° | 61.1° |
| C06 | C07 | N08 | C09 | 164.8° | 180.0° |
| C06 | C07 | N08 | C12 | 18.2° | 0.0° |
| C07 | C06 | C13 | C12 | 19.3° | 0.0° |
| C06 | C07 | N08 | C14 | 175.7° | 180.0° |
| C06 | C07 | C14 | C15 | 2.0° | 0.0° |
| C07 | C06 | C13 | H132 | 99.9° | 118.8° |
| C07 | C06 | C13 | H131 | 138.4° | 118.8° |
| C06 | C07 | C14 | H141 | 178.0° | 179.9° |
| C07 | C06 | C05 | H051 | 178.9° | 180.0° |
| C10 | C09 | O11 | N08 | 179.8° | 180.0° |
| C10 | C09 | N08 | C12 | 0.9° | 5.1° |
| C10 | C09 | N08 | C07 | 177.4° | 174.9° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C09 | C10 | H101 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.0° |
| O11 | C09 | N08 | C12 | 178.9° | 175.0° |
| O11 | C09 | N08 | C07 | 2.4° | 5.0° |
| O11 | C09 | C10 | H101 | 0.0° | 95.0° |
| O11 | C09 | C10 | H102 | 120.0° | 24.9° |
| O11 | C09 | C10 | H103 | 120.0° | 145.0° |
| C09 | N08 | C12 | C07 | 177.1° | 180.0° |
| C09 | N08 | C12 | C13 | 153.3° | 180.0° |
| C09 | N08 | C07 | C14 | 19.5° | 0.1° |
| C09 | N08 | C12 | H122 | 34.2° | 61.1° |
| C09 | N08 | C12 | H121 | 87.6° | 61.0° |
| N08 | C09 | C10 | H101 | 179.8° | 85.0° |
| N08 | C09 | C10 | H102 | 59.8° | 155.1° |
| N08 | C09 | C10 | H103 | 60.2° | 35.0° |
| N08 | C12 | C13 | H122 | 119.1° | 118.9° |
| N08 | C12 | C13 | H121 | 119.1° | 119.0° |
| C12 | N08 | C07 | C14 | 157.5° | 180.0° |
| N08 | C12 | C13 | C06 | 29.8° | 0.0° |
| N08 | C12 | H122 | H121 | 122.6° | 122.1° |
| N08 | C12 | C13 | H132 | 89.3° | 118.7° |
| N08 | C12 | C13 | H131 | 148.9° | 118.8° |
| C13 | C12 | N08 | C07 | 29.6° | 0.0° |
| C12 | C13 | C06 | H132 | 119.1° | 118.7° |
| C12 | C13 | C06 | H131 | 119.2° | 118.9° |
| C13 | C12 | H122 | H121 | 122.6° | 122.1° |
| C12 | C13 | H132 | H131 | 122.5° | 122.5° |
| N08 | C07 | C14 | C15 | 177.3° | 180.0° |
| N08 | C07 | C06 | C13 | 1.1° | 0.0° |
| C07 | N08 | C12 | H122 | 148.7° | 118.9° |
| C07 | N08 | C12 | H121 | 89.5° | 119.0° |
| N08 | C07 | C14 | H141 | 2.7° | 0.1° |
| C07 | C14 | C15 | H141 | 180.0° | 179.9° |
| C07 | C14 | C15 | C04 | 1.1° | 0.0° |
| C14 | C07 | C06 | C13 | 177.5° | 179.9° |
| C07 | C14 | C15 | H151 | 178.9° | 180.0° |
| C14 | C15 | C04 | H151 | 180.0° | 180.0° |
| C04 | C15 | C14 | H141 | 178.9° | 179.9° |
| C15 | C04 | C05 | H051 | 179.7° | 180.0° |
| C06 | C13 | C12 | H122 | 148.9° | 119.0° |
| C06 | C13 | C12 | H121 | 89.3° | 119.0° |
| C06 | C13 | H132 | H131 | 122.5° | 122.4° |
| C13 | C06 | C05 | H051 | 1.8° | 0.1° |
| H122 | C12 | C13 | H132 | 29.8° | 122.3° |
| H122 | C12 | C13 | H131 | 91.9° | 0.1° |
| H121 | C12 | C13 | H132 | 151.6° | 0.3° |
| H121 | C12 | C13 | H131 | 29.8° | 122.2° |
| H141 | C14 | C15 | H151 | 1.1° | 0.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
