A1CHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C02 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.48Å | 1.51Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.37Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.36Å | |
| C28 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| N03 | C04 | sing | 1.47Å | 1.46Å | |
| N03 | C05 | sing | 1.39Å | 1.45Å | |
| C05 | N06 | doub | 1.30Å | 1.39Å | Aromatic |
| C05 | S14 | sing | 1.71Å | 1.60Å | Aromatic |
| N06 | C07 | sing | 1.32Å | 1.47Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | C09 | doub | 1.33Å | 1.42Å | Aromatic |
| C09 | S10 | sing | 1.81Å | 1.80Å | |
| C09 | S14 | sing | 1.76Å | 1.55Å | Aromatic |
| S10 | N11 | sing | 1.75Å | 1.53Å | |
| S10 | C12 | sing | 1.81Å | 1.83Å | |
| S10 | O13 | sing | 1.66Å | 1.45Å | |
| C16 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| N11 | H13 | sing | 1.01Å | 1.00Å | |
| N11 | H14 | sing | 1.01Å | 1.00Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| O13 | H18 | sing | 0.97Å | 0.95Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C15 | C16 | 109.0° | 109.5° |
| C15 | C02 | O01 | 117.5° | 120.0° |
| C15 | C02 | N03 | 116.2° | 120.0° |
| C02 | C15 | H1 | 109.6° | 109.5° |
| C02 | C15 | H2 | 109.6° | 109.5° |
| C15 | C16 | C17 | 111.6° | 119.9° |
| C15 | C16 | C29 | 128.6° | 119.9° |
| C16 | C15 | H1 | 109.6° | 109.4° |
| C16 | C15 | H2 | 109.6° | 109.5° |
| C16 | C17 | C18 | 121.0° | 120.1° |
| C17 | C16 | C29 | 119.8° | 120.2° |
| C16 | C17 | H3 | 119.5° | 119.9° |
| C17 | C18 | C19 | 120.3° | 119.9° |
| C18 | C17 | H3 | 119.5° | 120.0° |
| C17 | C18 | H19 | 119.8° | 120.1° |
| C21 | C20 | C26 | 121.5° | 119.8° |
| C21 | C20 | C19 | 119.0° | 120.1° |
| C20 | C21 | C22 | 119.4° | 119.8° |
| C20 | C21 | H4 | 120.3° | 120.1° |
| C26 | C20 | C19 | 119.3° | 120.2° |
| C20 | C26 | C25 | 119.6° | 119.9° |
| C20 | C26 | F27 | 121.1° | 120.1° |
| C20 | C19 | C28 | 129.4° | 120.1° |
| C20 | C19 | C18 | 109.1° | 120.2° |
| C21 | C22 | C24 | 119.8° | 120.1° |
| C21 | C22 | F23 | 118.3° | 119.9° |
| C22 | C21 | H4 | 120.3° | 120.0° |
| C24 | C22 | F23 | 121.9° | 119.9° |
| C22 | C24 | C25 | 120.6° | 120.3° |
| C22 | C24 | H5 | 119.7° | 119.9° |
| C24 | C25 | C26 | 119.1° | 120.1° |
| C25 | C24 | H5 | 119.7° | 119.8° |
| C24 | C25 | H20 | 120.4° | 120.0° |
| C25 | C26 | F27 | 119.3° | 120.1° |
| C26 | C25 | H20 | 120.5° | 119.9° |
| C19 | C28 | C29 | 117.6° | 119.9° |
| C28 | C19 | C18 | 121.5° | 119.7° |
| C19 | C28 | H6 | 121.2° | 120.0° |
| C28 | C29 | C16 | 119.8° | 120.2° |
| C29 | C28 | H6 | 121.2° | 120.1° |
| C28 | C29 | H21 | 120.1° | 119.9° |
| O01 | C02 | N03 | 126.3° | 120.0° |
| C02 | N03 | C04 | 116.4° | 120.0° |
| C02 | N03 | C05 | 123.6° | 120.0° |
| C04 | N03 | C05 | 119.8° | 120.0° |
| N03 | C04 | H7 | 109.5° | 109.4° |
| N03 | C04 | H8 | 109.4° | 109.4° |
| N03 | C04 | H9 | 109.5° | 109.5° |
| N03 | C05 | N06 | 128.0° | 124.9° |
| N03 | C05 | S14 | 122.6° | 124.9° |
| N06 | C05 | S14 | 109.0° | 110.1° |
| C05 | N06 | C07 | 110.4° | 116.9° |
| C05 | S14 | C09 | 101.0° | 90.3° |
| N06 | C07 | C08 | 125.8° | 122.7° |
| N06 | C07 | C09 | 109.4° | 114.6° |
| C08 | C07 | C09 | 124.7° | 122.7° |
| C07 | C08 | H10 | 109.5° | 109.4° |
| C07 | C08 | H11 | 109.5° | 109.5° |
| C07 | C08 | H12 | 109.5° | 109.5° |
| C07 | C09 | S10 | 131.4° | 126.0° |
| C07 | C09 | S14 | 110.1° | 108.1° |
| S10 | C09 | S14 | 118.5° | 125.9° |
| C09 | S10 | N11 | 142.8° | 180.0° |
| C09 | S10 | C12 | 106.5° | 90.0° |
| C09 | S10 | O13 | 74.4° | 90.0° |
| N11 | S10 | C12 | 108.5° | 90.0° |
| N11 | S10 | O13 | 71.3° | 90.0° |
| S10 | N11 | H13 | 109.5° | 111.0° |
| S10 | N11 | H14 | 109.4° | 111.0° |
| C12 | S10 | O13 | 138.0° | 120.0° |
| S10 | C12 | H15 | 109.5° | 109.5° |
| S10 | C12 | H16 | 109.5° | 109.5° |
| S10 | C12 | H17 | 109.5° | 109.4° |
| S10 | O13 | H18 | 109.5° | 114.0° |
| C16 | C29 | H21 | 120.1° | 119.9° |
| C19 | C18 | H19 | 119.9° | 120.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.4° | 109.5° |
| H7 | C04 | H9 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.4° | 109.4° |
| H10 | C08 | H12 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H13 | N11 | H14 | 109.4° | 111.0° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C15 | C16 | H1 | 119.9° | 120.0° |
| C02 | C15 | C16 | H2 | 119.9° | 120.1° |
| C02 | C15 | C16 | C17 | 135.2° | 89.9° |
| C15 | C02 | O01 | N03 | 178.6° | 180.0° |
| C15 | C02 | N03 | C04 | 1.3° | 0.0° |
| C15 | C02 | N03 | C05 | 175.7° | 179.9° |
| C02 | C15 | C16 | C29 | 43.4° | 90.0° |
| C02 | C15 | H1 | H2 | 120.2° | 120.1° |
| C15 | C16 | C17 | C29 | 178.8° | 180.0° |
| C15 | C16 | C17 | C18 | 179.8° | 180.0° |
| C15 | C16 | C29 | C28 | 179.0° | 180.0° |
| C16 | C15 | C02 | O01 | 40.9° | 0.1° |
| C16 | C15 | C02 | N03 | 140.4° | 180.0° |
| C16 | C15 | H1 | H2 | 120.2° | 120.0° |
| C15 | C16 | C17 | H3 | 0.2° | 0.3° |
| C15 | C16 | C29 | H21 | 1.0° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.7° |
| C17 | C16 | C29 | C28 | 0.5° | 0.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.0° |
| C17 | C16 | C15 | H1 | 104.9° | 30.0° |
| C17 | C16 | C15 | H2 | 15.3° | 150.0° |
| C16 | C17 | C18 | H19 | 178.8° | 180.0° |
| C17 | C16 | C29 | H21 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 180.0° | 180.0° |
| C17 | C18 | C19 | C28 | 0.2° | 0.0° |
| C18 | C17 | C16 | C29 | 1.5° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C21 | C20 | C26 | C19 | 174.9° | 179.8° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 1.6° | 0.0° |
| C20 | C21 | C22 | F23 | 178.5° | 180.0° |
| C21 | C20 | C26 | C25 | 2.4° | 0.0° |
| C21 | C20 | C26 | F27 | 177.7° | 180.0° |
| C21 | C20 | C19 | C28 | 75.4° | 130.0° |
| C21 | C20 | C19 | C18 | 104.4° | 50.1° |
| C26 | C20 | C21 | C22 | 2.7° | 0.0° |
| C20 | C26 | C25 | C24 | 1.0° | 0.1° |
| C20 | C26 | C25 | F27 | 179.9° | 180.0° |
| C26 | C20 | C19 | C28 | 109.6° | 50.2° |
| C26 | C20 | C19 | C18 | 70.6° | 129.7° |
| C26 | C20 | C21 | H4 | 177.3° | 180.0° |
| C20 | C26 | C25 | H20 | 179.0° | 180.0° |
| C19 | C20 | C21 | C22 | 177.6° | 179.7° |
| C19 | C20 | C26 | C25 | 177.3° | 179.8° |
| C19 | C20 | C26 | F27 | 2.8° | 0.3° |
| C20 | C19 | C28 | C18 | 179.8° | 179.9° |
| C20 | C19 | C28 | C29 | 179.1° | 180.0° |
| C19 | C20 | C21 | H4 | 2.4° | 0.2° |
| C20 | C19 | C28 | H6 | 0.9° | 0.0° |
| C20 | C19 | C18 | H19 | 0.0° | 0.1° |
| C21 | C22 | C24 | F23 | 179.9° | 180.0° |
| C21 | C22 | C24 | C25 | 0.3° | 0.0° |
| C21 | C22 | C24 | H5 | 179.7° | 180.0° |
| C22 | C24 | C25 | H5 | 180.0° | 179.9° |
| C22 | C24 | C25 | C26 | 0.0° | 0.1° |
| C24 | C22 | C21 | H4 | 178.4° | 180.0° |
| C22 | C24 | C25 | H20 | 179.9° | 180.0° |
| F23 | C22 | C24 | C25 | 179.8° | 180.0° |
| F23 | C22 | C21 | H4 | 1.5° | 0.0° |
| F23 | C22 | C24 | H5 | 0.2° | 0.1° |
| C24 | C25 | C26 | H20 | 180.0° | 179.9° |
| C24 | C25 | C26 | F27 | 179.1° | 180.0° |
| C26 | C25 | C24 | H5 | 180.0° | 180.0° |
| F27 | C26 | C25 | H20 | 0.9° | 0.0° |
| C19 | C28 | C29 | H6 | 180.0° | 180.0° |
| C19 | C28 | C29 | C16 | 0.8° | 0.0° |
| C28 | C19 | C18 | H19 | 179.8° | 180.0° |
| C19 | C28 | C29 | H21 | 179.2° | 180.0° |
| C28 | C29 | C16 | H21 | 180.0° | 180.0° |
| C29 | C28 | C19 | C18 | 1.1° | 0.0° |
| O01 | C02 | N03 | C04 | 179.9° | 180.0° |
| O01 | C02 | N03 | C05 | 5.7° | 0.1° |
| O01 | C02 | C15 | H1 | 160.9° | 120.0° |
| O01 | C02 | C15 | H2 | 79.0° | 120.0° |
| C02 | N03 | C04 | C05 | 174.7° | 179.9° |
| C02 | N03 | C05 | N06 | 173.5° | 0.1° |
| C02 | N03 | C05 | S14 | 13.2° | 179.7° |
| N03 | C02 | C15 | H1 | 20.4° | 60.0° |
| N03 | C02 | C15 | H2 | 99.7° | 60.0° |
| C02 | N03 | C04 | H7 | 180.0° | 90.0° |
| C02 | N03 | C04 | H8 | 60.0° | 150.0° |
| C02 | N03 | C04 | H9 | 60.0° | 30.0° |
| C04 | N03 | C05 | N06 | 12.3° | 180.0° |
| C04 | N03 | C05 | S14 | 161.0° | 0.2° |
| N03 | C04 | H7 | H8 | 120.0° | 119.9° |
| N03 | C04 | H7 | H9 | 120.0° | 120.0° |
| N03 | C04 | H8 | H9 | 120.0° | 120.0° |
| N03 | C05 | N06 | S14 | 174.0° | 179.8° |
| N03 | C05 | N06 | C07 | 175.9° | 180.0° |
| N03 | C05 | S14 | C09 | 176.2° | 179.9° |
| C05 | N03 | C04 | H7 | 5.3° | 90.0° |
| C05 | N03 | C04 | H8 | 125.3° | 29.9° |
| C05 | N03 | C04 | H9 | 114.7° | 149.9° |
| C05 | N06 | C07 | C08 | 178.5° | 180.0° |
| C05 | N06 | C07 | C09 | 1.1° | 0.0° |
| N06 | C05 | S14 | C09 | 1.8° | 0.2° |
| S14 | C05 | N06 | C07 | 1.8° | 0.2° |
| C05 | S14 | C09 | C07 | 1.1° | 0.3° |
| C05 | S14 | C09 | S10 | 179.5° | 179.9° |
| N06 | C07 | C08 | C09 | 179.6° | 180.0° |
| N06 | C07 | C09 | S10 | 179.4° | 180.0° |
| N06 | C07 | C09 | S14 | 0.1° | 0.2° |
| N06 | C07 | C08 | H10 | 0.0° | 95.4° |
| N06 | C07 | C08 | H11 | 120.0° | 144.7° |
| N06 | C07 | C08 | H12 | 120.0° | 24.6° |
| C08 | C07 | C09 | S10 | 1.0° | 0.0° |
| C08 | C07 | C09 | S14 | 179.8° | 179.8° |
| C07 | C08 | H10 | H11 | 120.0° | 119.9° |
| C07 | C08 | H10 | H12 | 120.0° | 120.0° |
| C07 | C08 | H11 | H12 | 120.0° | 120.1° |
| C07 | C09 | S10 | S14 | 179.2° | 179.8° |
| C07 | C09 | S10 | N11 | 73.5° | 95.7° |
| C07 | C09 | S10 | C12 | 126.7° | 178.0° |
| C07 | C09 | S10 | O13 | 97.0° | 61.9° |
| C09 | C07 | C08 | H10 | 179.6° | 84.6° |
| C09 | C07 | C08 | H11 | 60.4° | 35.3° |
| C09 | C07 | C08 | H12 | 59.6° | 155.4° |
| C09 | S10 | N11 | C12 | 159.5° | 82.4° |
| C09 | S10 | N11 | O13 | 23.9° | 157.6° |
| C09 | S10 | C12 | O13 | 84.8° | 90.1° |
| C09 | S10 | N11 | H13 | 180.0° | 97.6° |
| C09 | S10 | N11 | H14 | 60.0° | 26.3° |
| C09 | S10 | C12 | H15 | 180.0° | 90.0° |
| C09 | S10 | C12 | H16 | 60.0° | 30.0° |
| C09 | S10 | C12 | H17 | 60.0° | 150.0° |
| C09 | S10 | O13 | H18 | 180.0° | 117.2° |
| S14 | C09 | S10 | N11 | 107.2° | 84.1° |
| S14 | C09 | S10 | C12 | 52.5° | 1.7° |
| S14 | C09 | S10 | O13 | 83.8° | 118.3° |
| N11 | S10 | C12 | O13 | 82.4° | 90.0° |
| S10 | N11 | H13 | H14 | 120.0° | 123.9° |
| N11 | S10 | C12 | H15 | 12.8° | 90.0° |
| N11 | S10 | C12 | H16 | 132.7° | 150.0° |
| N11 | S10 | C12 | H17 | 107.2° | 30.0° |
| N11 | S10 | O13 | H18 | 14.7° | 62.8° |
| C12 | S10 | N11 | H13 | 20.5° | 180.0° |
| C12 | S10 | N11 | H14 | 99.5° | 56.0° |
| S10 | C12 | H15 | H16 | 120.0° | 120.0° |
| S10 | C12 | H15 | H17 | 120.0° | 120.0° |
| S10 | C12 | H16 | H17 | 120.0° | 120.0° |
| C12 | S10 | O13 | H18 | 82.5° | 152.8° |
| O13 | S10 | N11 | H13 | 156.1° | 60.0° |
| O13 | S10 | N11 | H14 | 36.1° | 176.1° |
| O13 | S10 | C12 | H15 | 95.2° | 179.9° |
| O13 | S10 | C12 | H16 | 144.8° | 60.0° |
| O13 | S10 | C12 | H17 | 24.8° | 60.0° |
| C29 | C16 | C15 | H1 | 76.5° | 150.0° |
| C29 | C16 | C15 | H2 | 163.4° | 30.0° |
| C29 | C16 | C17 | H3 | 178.6° | 179.7° |
| C16 | C29 | C28 | H6 | 179.2° | 180.0° |
| C19 | C18 | C17 | H3 | 178.8° | 179.7° |
| C18 | C19 | C28 | H6 | 178.9° | 180.0° |
| H3 | C17 | C18 | H19 | 1.2° | 0.2° |
| H5 | C24 | C25 | H20 | 0.0° | 0.1° |
| H6 | C28 | C29 | H21 | 0.8° | 0.0° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C08 | H11 | H12 | 120.0° | 120.0° |
| H15 | C12 | H16 | H17 | 119.9° | 120.0° |
