A1ENR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N11 | sing | 1.40Å | 1.45Å | |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| N11 | C12 | sing | 1.35Å | 1.45Å | |
| C12 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | S15 | sing | 1.81Å | 1.82Å | |
| S15 | C16 | sing | 1.81Å | 1.82Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | BR23 | sing | 1.89Å | 1.94Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.9° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 108.6° | 109.5° |
| C01 | C02 | H5 | 108.6° | 109.5° |
| C02 | C03 | C04 | 111.0° | 109.5° |
| C02 | C03 | C05 | 111.7° | 109.4° |
| C03 | C02 | H4 | 108.6° | 109.5° |
| C03 | C02 | H5 | 108.6° | 109.5° |
| C02 | C03 | H6 | 107.4° | 109.4° |
| C04 | C03 | C05 | 111.7° | 109.5° |
| C04 | C03 | H6 | 107.4° | 109.5° |
| C03 | C04 | H7 | 109.5° | 109.4° |
| C03 | C04 | H8 | 109.5° | 109.5° |
| C03 | C04 | H9 | 109.5° | 109.4° |
| C03 | C05 | C06 | 119.5° | 119.9° |
| C03 | C05 | C10 | 120.6° | 119.9° |
| C05 | C03 | H6 | 107.4° | 109.5° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C06 | C05 | C10 | 119.9° | 120.1° |
| C05 | C06 | H10 | 120.0° | 119.9° |
| C06 | C07 | C08 | 120.1° | 120.0° |
| C07 | C06 | H10 | 120.0° | 120.0° |
| C06 | C07 | H11 | 119.9° | 120.0° |
| C05 | C10 | C09 | 120.1° | 120.1° |
| C05 | C10 | H13 | 119.9° | 120.0° |
| C07 | C08 | C09 | 120.0° | 119.8° |
| C07 | C08 | N11 | 119.1° | 120.1° |
| C08 | C07 | H11 | 119.9° | 120.0° |
| C10 | C09 | C08 | 119.8° | 119.9° |
| C10 | C09 | H12 | 120.1° | 120.0° |
| C09 | C10 | H13 | 120.0° | 119.9° |
| C09 | C08 | N11 | 120.9° | 120.1° |
| C08 | C09 | H12 | 120.1° | 120.1° |
| C08 | N11 | C12 | 119.9° | 120.0° |
| C08 | N11 | H14 | 120.1° | 120.0° |
| O13 | C12 | N11 | 120.1° | 120.0° |
| O13 | C12 | C14 | 119.9° | 120.0° |
| N11 | C12 | C14 | 120.0° | 120.0° |
| C12 | N11 | H14 | 120.0° | 120.0° |
| C12 | C14 | S15 | 109.4° | 109.5° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.4° |
| C14 | S15 | C16 | 109.9° | 103.0° |
| S15 | C14 | H15 | 109.5° | 109.5° |
| S15 | C14 | H16 | 109.5° | 109.5° |
| S15 | C16 | C17 | 109.8° | 109.4° |
| S15 | C16 | H17 | 109.4° | 109.5° |
| S15 | C16 | H18 | 109.4° | 109.5° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C16 | C17 | C22 | 120.1° | 120.0° |
| C17 | C16 | H17 | 109.4° | 109.5° |
| C17 | C16 | H18 | 109.4° | 109.4° |
| C18 | C17 | C22 | 120.0° | 120.1° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C17 | C18 | H19 | 120.1° | 120.0° |
| C17 | C22 | C21 | 120.0° | 120.0° |
| C17 | C22 | H22 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H19 | 120.1° | 120.0° |
| C18 | C19 | H20 | 119.9° | 120.0° |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | BR23 | 120.0° | 120.0° |
| C20 | C19 | H20 | 119.9° | 120.0° |
| C21 | C20 | BR23 | 120.1° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.1° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.6° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 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° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H4 | 120.5° | 120.0° |
| C01 | C02 | C03 | H5 | 120.5° | 120.0° |
| C01 | C02 | C03 | C04 | 48.0° | 65.0° |
| C01 | C02 | C03 | C05 | 77.4° | 175.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 118.5° | 120.0° |
| C01 | C02 | C03 | H6 | 165.1° | 55.0° |
| C02 | C03 | C04 | C05 | 125.4° | 120.0° |
| C02 | C03 | C04 | H6 | 117.1° | 120.0° |
| C02 | C03 | C05 | H6 | 117.5° | 119.9° |
| C02 | C03 | C05 | C06 | 30.9° | 60.3° |
| C02 | C03 | C05 | C10 | 149.6° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 180.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 118.5° | 120.0° |
| C02 | C03 | C04 | H7 | 180.0° | 60.0° |
| C02 | C03 | C04 | H8 | 60.0° | 60.0° |
| C02 | C03 | C04 | H9 | 60.0° | 180.0° |
| C04 | C03 | C05 | H6 | 117.5° | 120.1° |
| C04 | C03 | C05 | C06 | 155.9° | 59.7° |
| C04 | C03 | C05 | C10 | 24.5° | 120.0° |
| C04 | C03 | C02 | H4 | 72.5° | 175.0° |
| C04 | C03 | C02 | H5 | 168.5° | 55.0° |
| C03 | C04 | H7 | H8 | 120.0° | 120.0° |
| C03 | C04 | H7 | H9 | 120.0° | 119.9° |
| C03 | C04 | H8 | H9 | 120.0° | 120.0° |
| C03 | C05 | C06 | C10 | 179.5° | 179.7° |
| C03 | C05 | C06 | C07 | 179.9° | 180.0° |
| C03 | C05 | C10 | C09 | 179.8° | 179.8° |
| C05 | C03 | C02 | H4 | 162.0° | 55.0° |
| C05 | C03 | C02 | H5 | 43.1° | 65.0° |
| C05 | C03 | C04 | H7 | 54.6° | 60.0° |
| C05 | C03 | C04 | H8 | 65.4° | 180.0° |
| C05 | C03 | C04 | H9 | 174.6° | 60.0° |
| C03 | C05 | C06 | H10 | 0.1° | 0.0° |
| C03 | C05 | C10 | H13 | 0.2° | 0.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C06 | C05 | C10 | C09 | 0.3° | 0.5° |
| C06 | C05 | C03 | H6 | 86.6° | 179.8° |
| C05 | C06 | C07 | H11 | 179.7° | 180.0° |
| C06 | C05 | C10 | H13 | 179.7° | 179.7° |
| C07 | C06 | C05 | C10 | 0.3° | 0.3° |
| C06 | C07 | C08 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.1° |
| C06 | C07 | C08 | N11 | 180.0° | 180.0° |
| C05 | C10 | C09 | H13 | 180.0° | 179.8° |
| C05 | C10 | C09 | C08 | 0.2° | 0.4° |
| C10 | C05 | C03 | H6 | 92.9° | 0.1° |
| C10 | C05 | C06 | H10 | 179.7° | 179.7° |
| C05 | C10 | C09 | H12 | 179.8° | 179.7° |
| C07 | C08 | C09 | C10 | 0.2° | 0.2° |
| C07 | C08 | C09 | N11 | 179.7° | 180.0° |
| C07 | C08 | N11 | C12 | 71.2° | 33.3° |
| C08 | C07 | C06 | H10 | 179.7° | 180.0° |
| C07 | C08 | C09 | H12 | 179.8° | 180.0° |
| C07 | C08 | N11 | H14 | 108.7° | 146.8° |
| C10 | C09 | C08 | H12 | 180.0° | 179.9° |
| C10 | C09 | C08 | N11 | 179.9° | 179.8° |
| C09 | C08 | N11 | C12 | 109.0° | 146.7° |
| C09 | C08 | C07 | H11 | 179.8° | 180.0° |
| C08 | C09 | C10 | H13 | 179.8° | 179.8° |
| C09 | C08 | N11 | H14 | 71.0° | 33.3° |
| C08 | N11 | C12 | O13 | 0.1° | 5.2° |
| C08 | N11 | C12 | H14 | 180.0° | 179.9° |
| C08 | N11 | C12 | C14 | 179.5° | 174.7° |
| N11 | C08 | C07 | H11 | 0.0° | 0.0° |
| N11 | C08 | C09 | H12 | 0.1° | 0.0° |
| O13 | C12 | N11 | C14 | 179.5° | 180.0° |
| O13 | C12 | C14 | S15 | 158.7° | 0.0° |
| O13 | C12 | N11 | H14 | 180.0° | 174.7° |
| O13 | C12 | C14 | H15 | 81.3° | 120.1° |
| O13 | C12 | C14 | H16 | 38.8° | 120.0° |
| N11 | C12 | C14 | S15 | 20.8° | 179.9° |
| N11 | C12 | C14 | H15 | 99.2° | 60.0° |
| N11 | C12 | C14 | H16 | 140.8° | 60.0° |
| C12 | C14 | S15 | H15 | 120.0° | 120.0° |
| C12 | C14 | S15 | H16 | 120.0° | 120.0° |
| C12 | C14 | S15 | C16 | 138.8° | 180.0° |
| C14 | C12 | N11 | H14 | 0.5° | 5.3° |
| C12 | C14 | H15 | H16 | 120.0° | 119.9° |
| C14 | S15 | C16 | C17 | 27.5° | 180.0° |
| S15 | C14 | H15 | H16 | 120.0° | 120.0° |
| C14 | S15 | C16 | H17 | 92.5° | 60.0° |
| C14 | S15 | C16 | H18 | 147.6° | 60.1° |
| S15 | C16 | C17 | H17 | 120.1° | 120.0° |
| S15 | C16 | C17 | H18 | 120.1° | 120.0° |
| S15 | C16 | C17 | C18 | 71.4° | 90.0° |
| S15 | C16 | C17 | C22 | 109.0° | 90.3° |
| C16 | S15 | C14 | H15 | 18.8° | 60.0° |
| C16 | S15 | C14 | H16 | 101.2° | 60.0° |
| S15 | C16 | H17 | H18 | 119.9° | 120.1° |
| C16 | C17 | C18 | C22 | 179.6° | 179.7° |
| C16 | C17 | C18 | C19 | 180.0° | 179.9° |
| C16 | C17 | C22 | C21 | 179.8° | 179.8° |
| C17 | C16 | H17 | H18 | 119.8° | 120.0° |
| C16 | C17 | C18 | H19 | 0.0° | 0.1° |
| C16 | C17 | C22 | H22 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.3° | 0.6° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C16 | H17 | 168.5° | 30.0° |
| C18 | C17 | C16 | H18 | 48.6° | 150.0° |
| C17 | C18 | C19 | H20 | 179.6° | 179.9° |
| C18 | C17 | C22 | H22 | 179.7° | 179.7° |
| C22 | C17 | C18 | C19 | 0.4° | 0.3° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C22 | C17 | C16 | H17 | 11.1° | 149.7° |
| C22 | C17 | C16 | H18 | 130.9° | 29.7° |
| C22 | C17 | C18 | H19 | 179.5° | 179.7° |
| C17 | C22 | C21 | H21 | 179.9° | 179.7° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | BR23 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.2° |
| C22 | C21 | C20 | H21 | 180.0° | 179.8° |
| C22 | C21 | C20 | BR23 | 180.0° | 179.7° |
| C19 | C20 | C21 | BR23 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 179.6° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C21 | C20 | C19 | H20 | 179.8° | 179.9° |
| C20 | C21 | C22 | H22 | 179.9° | 179.7° |
| BR23 | C20 | C19 | H20 | 0.1° | 0.1° |
| BR23 | C20 | C21 | H21 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 59.5° | 179.9° |
| H1 | C01 | C02 | H5 | 59.5° | 59.9° |
| H2 | C01 | C02 | H4 | 60.5° | 60.0° |
| H2 | C01 | C02 | H5 | 179.5° | 60.0° |
| H3 | C01 | C02 | H4 | 179.5° | 60.0° |
| H3 | C01 | C02 | H5 | 60.5° | 180.0° |
| H4 | C02 | C03 | H6 | 44.6° | 65.0° |
| H5 | C02 | C03 | H6 | 74.4° | 175.0° |
| H6 | C03 | C04 | H7 | 62.9° | 180.0° |
| H6 | C03 | C04 | H8 | 177.1° | 60.0° |
| H6 | C03 | C04 | H9 | 57.1° | 60.1° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H11 | 0.3° | 0.0° |
| H12 | C09 | C10 | H13 | 0.3° | 0.1° |
| H19 | C18 | C19 | H20 | 0.4° | 0.1° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
