A1E1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C22 | sing | 1.48Å | 1.52Å | |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | S13 | doub | 1.42Å | 1.47Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.45Å | |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.20Å | |
| N19 | C17 | sing | 1.35Å | 1.44Å | |
| C17 | N16 | sing | 1.35Å | 1.44Å | |
| N16 | S13 | sing | 1.66Å | 1.69Å | |
| S13 | O15 | doub | 1.42Å | 1.48Å | |
| S13 | C10 | sing | 1.76Å | 1.80Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C02 | O03 | doub | 1.21Å | 1.20Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å | |
| N04 | H21 | sing | 0.97Å | 1.00Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å | |
| N19 | H23 | sing | 0.97Å | 1.00Å | |
| C01 | BR1 | sing | 1.97Å | 1.76Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C29 | 120.2° | 120.1° |
| C30 | C31 | C26 | 119.1° | 119.8° |
| C31 | C30 | H19 | 119.9° | 119.9° |
| C30 | C31 | H20 | 120.4° | 120.1° |
| C30 | C29 | C28 | 120.4° | 120.3° |
| C30 | C29 | H18 | 119.8° | 119.8° |
| C29 | C30 | H19 | 119.9° | 120.0° |
| C31 | C26 | C22 | 120.9° | 120.1° |
| C31 | C26 | C27 | 121.0° | 119.8° |
| C26 | C31 | H20 | 120.4° | 120.1° |
| C29 | C28 | C27 | 119.5° | 120.1° |
| C29 | C28 | H17 | 120.3° | 119.9° |
| C28 | C29 | H18 | 119.8° | 119.9° |
| C22 | C26 | C27 | 118.1° | 120.1° |
| C26 | C22 | C23 | 122.4° | 120.1° |
| C26 | C22 | C21 | 117.5° | 120.1° |
| C26 | C27 | C28 | 119.8° | 119.8° |
| C26 | C27 | H16 | 120.1° | 120.1° |
| C22 | C23 | C24 | 119.3° | 120.0° |
| C23 | C22 | C21 | 120.1° | 119.9° |
| C22 | C23 | H13 | 120.3° | 120.0° |
| C23 | C24 | C25 | 120.8° | 120.2° |
| C24 | C23 | H13 | 120.3° | 120.0° |
| C23 | C24 | H14 | 119.6° | 119.9° |
| C22 | C21 | C20 | 120.2° | 119.8° |
| C22 | C21 | H12 | 119.9° | 120.2° |
| C24 | C25 | C20 | 118.6° | 120.2° |
| C25 | C24 | H14 | 119.6° | 119.9° |
| C24 | C25 | H15 | 120.7° | 120.0° |
| O14 | S13 | N16 | 107.8° | 106.4° |
| O14 | S13 | O15 | 104.2° | 123.2° |
| O14 | S13 | C10 | 112.8° | 106.4° |
| C21 | C20 | C25 | 121.0° | 120.0° |
| C21 | C20 | N19 | 114.9° | 120.0° |
| C20 | C21 | H12 | 119.9° | 120.0° |
| C25 | C20 | N19 | 124.1° | 120.0° |
| C20 | C25 | H15 | 120.7° | 119.9° |
| C20 | N19 | C17 | 127.7° | 120.0° |
| C20 | N19 | H23 | 116.1° | 120.0° |
| C28 | C27 | H16 | 120.1° | 120.1° |
| C27 | C28 | H17 | 120.2° | 119.9° |
| O18 | C17 | N19 | 126.3° | 120.0° |
| O18 | C17 | N16 | 122.3° | 120.0° |
| N19 | C17 | N16 | 111.4° | 120.0° |
| C17 | N19 | H23 | 116.2° | 120.0° |
| C17 | N16 | S13 | 122.1° | 120.0° |
| C17 | N16 | H22 | 118.9° | 120.0° |
| N16 | S13 | O15 | 107.5° | 106.4° |
| N16 | S13 | C10 | 111.9° | 107.2° |
| S13 | N16 | H22 | 118.9° | 120.0° |
| O15 | S13 | C10 | 112.2° | 106.4° |
| S13 | C10 | C11 | 117.6° | 120.0° |
| S13 | C10 | C09 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.0° | 120.0° |
| C11 | C10 | C09 | 122.3° | 120.0° |
| C10 | C11 | H1 | 120.5° | 120.0° |
| C11 | C12 | C07 | 119.6° | 120.0° |
| C12 | C11 | H1 | 120.5° | 120.0° |
| C11 | C12 | H2 | 120.2° | 120.0° |
| C10 | C09 | C08 | 118.5° | 120.0° |
| C10 | C09 | H11 | 120.7° | 120.0° |
| C12 | C07 | C08 | 121.4° | 120.0° |
| C12 | C07 | C06 | 118.4° | 120.0° |
| C07 | C12 | H2 | 120.2° | 120.0° |
| C09 | C08 | C07 | 119.2° | 120.0° |
| C09 | C08 | H10 | 120.4° | 120.0° |
| C08 | C09 | H11 | 120.8° | 120.0° |
| C08 | C07 | C06 | 120.2° | 120.0° |
| C07 | C08 | H10 | 120.4° | 120.0° |
| C07 | C06 | C05 | 109.9° | 109.5° |
| C07 | C06 | H8 | 109.4° | 109.4° |
| C07 | C06 | H9 | 109.4° | 109.5° |
| C06 | C05 | N04 | 108.1° | 109.5° |
| C06 | C05 | H6 | 109.8° | 109.5° |
| C06 | C05 | H7 | 109.8° | 109.5° |
| C05 | C06 | H8 | 109.4° | 109.5° |
| C05 | C06 | H9 | 109.4° | 109.5° |
| C05 | N04 | C02 | 120.4° | 120.0° |
| N04 | C05 | H6 | 109.8° | 109.5° |
| N04 | C05 | H7 | 109.8° | 109.5° |
| C05 | N04 | H21 | 119.8° | 120.0° |
| N04 | C02 | O03 | 121.6° | 120.0° |
| N04 | C02 | C01 | 116.9° | 120.0° |
| C02 | N04 | H21 | 119.8° | 120.0° |
| O03 | C02 | C01 | 121.6° | 120.0° |
| C02 | C01 | H3 | 108.5° | 109.4° |
| C02 | C01 | H4 | 108.5° | 109.5° |
| C02 | C01 | BR1 | 113.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | BR1 | 108.5° | 109.5° |
| H4 | C01 | BR1 | 108.5° | 109.5° |
| H6 | C05 | H7 | 109.4° | 109.5° |
| H8 | C06 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C29 | H19 | 180.0° | 179.4° |
| C30 | C31 | C26 | H20 | 180.0° | 179.5° |
| C31 | C30 | C29 | C28 | 0.2° | 0.3° |
| C30 | C31 | C26 | C22 | 179.6° | 179.7° |
| C30 | C31 | C26 | C27 | 0.0° | 0.5° |
| C31 | C30 | C29 | H18 | 179.8° | 179.7° |
| C29 | C30 | C31 | C26 | 0.3° | 0.5° |
| C30 | C29 | C28 | H18 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.2° | 0.0° |
| C30 | C29 | C28 | H17 | 179.8° | 180.0° |
| C29 | C30 | C31 | H20 | 179.7° | 180.0° |
| C31 | C26 | C22 | C27 | 179.6° | 179.8° |
| C31 | C26 | C22 | C23 | 51.0° | 179.7° |
| C31 | C26 | C22 | C21 | 129.8° | 0.2° |
| C31 | C26 | C27 | C28 | 0.4° | 0.2° |
| C31 | C26 | C27 | H16 | 179.6° | 179.7° |
| C26 | C31 | C30 | H19 | 179.7° | 180.0° |
| C29 | C28 | C27 | C26 | 0.5° | 0.0° |
| C29 | C28 | C27 | H17 | 180.0° | 180.0° |
| C29 | C28 | C27 | H16 | 179.5° | 180.0° |
| C28 | C29 | C30 | H19 | 179.8° | 179.7° |
| C26 | C22 | C23 | C21 | 179.1° | 179.9° |
| C26 | C22 | C23 | C24 | 179.8° | 180.0° |
| C26 | C22 | C21 | C20 | 179.7° | 180.0° |
| C22 | C26 | C27 | C28 | 180.0° | 180.0° |
| C26 | C22 | C21 | H12 | 0.3° | 0.1° |
| C26 | C22 | C23 | H13 | 0.2° | 0.1° |
| C22 | C26 | C27 | H16 | 0.0° | 0.1° |
| C22 | C26 | C31 | H20 | 0.4° | 0.2° |
| C27 | C26 | C22 | C23 | 128.6° | 0.1° |
| C27 | C26 | C22 | C21 | 50.6° | 180.0° |
| C26 | C27 | C28 | H16 | 180.0° | 179.9° |
| C26 | C27 | C28 | H17 | 179.5° | 180.0° |
| C27 | C26 | C31 | H20 | 180.0° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.2° |
| C23 | C22 | C21 | C20 | 0.6° | 0.1° |
| C23 | C22 | C21 | H12 | 179.4° | 179.9° |
| C22 | C23 | C24 | H14 | 179.3° | 180.0° |
| C24 | C23 | C22 | C21 | 0.7° | 0.1° |
| C23 | C24 | C25 | H14 | 180.0° | 179.8° |
| C23 | C24 | C25 | C20 | 0.6° | 0.5° |
| C23 | C24 | C25 | H15 | 179.4° | 180.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.5° | 0.2° |
| C22 | C21 | C20 | N19 | 179.5° | 180.0° |
| C21 | C22 | C23 | H13 | 179.3° | 179.9° |
| C24 | C25 | C20 | C21 | 0.5° | 0.5° |
| C24 | C25 | C20 | H15 | 180.0° | 179.5° |
| C24 | C25 | C20 | N19 | 179.5° | 179.7° |
| C25 | C24 | C23 | H13 | 179.3° | 179.8° |
| O14 | S13 | N16 | C17 | 54.8° | 48.5° |
| O14 | S13 | N16 | O15 | 111.8° | 132.9° |
| O14 | S13 | N16 | C10 | 124.6° | 113.6° |
| O14 | S13 | O15 | C10 | 122.3° | 122.9° |
| O14 | S13 | C10 | C11 | 22.1° | 23.8° |
| O14 | S13 | C10 | C09 | 157.3° | 156.5° |
| O14 | S13 | N16 | H22 | 125.2° | 131.5° |
| C21 | C20 | C25 | N19 | 180.0° | 179.8° |
| C21 | C20 | N19 | C17 | 168.9° | 146.7° |
| C21 | C20 | C25 | H15 | 179.5° | 180.0° |
| C21 | C20 | N19 | H23 | 11.1° | 33.3° |
| C25 | C20 | N19 | C17 | 11.1° | 33.5° |
| C25 | C20 | C21 | H12 | 179.5° | 179.8° |
| C20 | C25 | C24 | H14 | 179.4° | 179.7° |
| C25 | C20 | N19 | H23 | 168.9° | 146.5° |
| C20 | N19 | C17 | O18 | 1.1° | 5.3° |
| C20 | N19 | C17 | H23 | 180.0° | 180.0° |
| C20 | N19 | C17 | N16 | 179.3° | 174.7° |
| N19 | C20 | C21 | H12 | 0.5° | 0.0° |
| N19 | C20 | C25 | H15 | 0.5° | 0.2° |
| C27 | C28 | C29 | H18 | 179.8° | 180.0° |
| O18 | C17 | N19 | N16 | 179.6° | 179.9° |
| O18 | C17 | N16 | S13 | 0.2° | 0.0° |
| O18 | C17 | N16 | H22 | 179.8° | 180.0° |
| O18 | C17 | N19 | H23 | 178.9° | 174.7° |
| N19 | C17 | N16 | S13 | 179.8° | 180.0° |
| N19 | C17 | N16 | H22 | 0.2° | 0.0° |
| C17 | N16 | S13 | H22 | 180.0° | 180.0° |
| C17 | N16 | S13 | O15 | 166.6° | 178.5° |
| C17 | N16 | S13 | C10 | 69.8° | 65.0° |
| N16 | C17 | N19 | H23 | 0.7° | 5.3° |
| N16 | S13 | O15 | C10 | 123.4° | 114.1° |
| N16 | S13 | C10 | C11 | 99.7° | 89.7° |
| N16 | S13 | C10 | C09 | 80.9° | 90.0° |
| O15 | S13 | C10 | C11 | 139.4° | 156.8° |
| O15 | S13 | C10 | C09 | 40.1° | 23.6° |
| O15 | S13 | N16 | H22 | 13.4° | 1.5° |
| S13 | C10 | C11 | C09 | 179.4° | 179.7° |
| S13 | C10 | C11 | C12 | 179.6° | 179.7° |
| S13 | C10 | C09 | C08 | 179.8° | 179.7° |
| S13 | C10 | C11 | H1 | 0.4° | 0.4° |
| S13 | C10 | C09 | H11 | 0.2° | 0.3° |
| C10 | S13 | N16 | H22 | 110.2° | 115.0° |
| C10 | C11 | C12 | H1 | 180.0° | 179.9° |
| C10 | C11 | C12 | C07 | 0.6° | 0.1° |
| C11 | C10 | C09 | C08 | 0.8° | 0.0° |
| C10 | C11 | C12 | H2 | 179.4° | 179.9° |
| C11 | C10 | C09 | H11 | 179.3° | 180.0° |
| C12 | C11 | C10 | C09 | 0.9° | 0.1° |
| C11 | C12 | C07 | H2 | 180.0° | 180.0° |
| C11 | C12 | C07 | C08 | 0.1° | 0.0° |
| C11 | C12 | C07 | C06 | 179.6° | 180.0° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.1° |
| C09 | C10 | C11 | H1 | 179.1° | 180.0° |
| C10 | C09 | C08 | H10 | 179.7° | 180.0° |
| C12 | C07 | C08 | C09 | 0.1° | 0.1° |
| C12 | C07 | C08 | C06 | 179.7° | 180.0° |
| C12 | C07 | C06 | C05 | 147.5° | 90.0° |
| C07 | C12 | C11 | H1 | 179.4° | 180.0° |
| C12 | C07 | C06 | H8 | 27.4° | 30.0° |
| C12 | C07 | C06 | H9 | 92.5° | 150.0° |
| C12 | C07 | C08 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 179.7° | 179.9° |
| C08 | C07 | C06 | C05 | 32.8° | 90.0° |
| C08 | C07 | C12 | H2 | 179.9° | 180.0° |
| C08 | C07 | C06 | H8 | 152.9° | 150.1° |
| C08 | C07 | C06 | H9 | 87.2° | 30.0° |
| C07 | C08 | C09 | H11 | 179.8° | 180.0° |
| C07 | C06 | C05 | H8 | 120.1° | 119.9° |
| C07 | C06 | C05 | H9 | 120.1° | 120.0° |
| C07 | C06 | C05 | N04 | 158.5° | 180.0° |
| C06 | C07 | C12 | H2 | 0.4° | 0.0° |
| C07 | C06 | C05 | H6 | 81.7° | 60.0° |
| C07 | C06 | C05 | H7 | 38.7° | 60.0° |
| C07 | C06 | H8 | H9 | 119.8° | 120.0° |
| C06 | C07 | C08 | H10 | 0.3° | 0.0° |
| C06 | C05 | N04 | H6 | 119.8° | 120.0° |
| C06 | C05 | N04 | H7 | 119.8° | 120.0° |
| C06 | C05 | N04 | C02 | 94.8° | 180.0° |
| C06 | C05 | H6 | H7 | 120.6° | 120.0° |
| C05 | C06 | H8 | H9 | 119.8° | 120.0° |
| C06 | C05 | N04 | H21 | 85.2° | 0.0° |
| C05 | N04 | C02 | H21 | 180.0° | 180.0° |
| C05 | N04 | C02 | O03 | 0.3° | 0.0° |
| C05 | N04 | C02 | C01 | 179.7° | 180.0° |
| N04 | C05 | H6 | H7 | 120.6° | 120.0° |
| N04 | C05 | C06 | H8 | 38.4° | 60.1° |
| N04 | C05 | C06 | H9 | 81.4° | 60.0° |
| N04 | C02 | O03 | C01 | 179.4° | 180.0° |
| N04 | C02 | C01 | H3 | 97.5° | 60.0° |
| N04 | C02 | C01 | H4 | 21.4° | 59.9° |
| C02 | N04 | C05 | H6 | 25.0° | 60.0° |
| C02 | N04 | C05 | H7 | 145.4° | 60.0° |
| N04 | C02 | C01 | BR1 | 142.0° | 180.0° |
| O03 | C02 | C01 | H3 | 82.0° | 120.1° |
| O03 | C02 | C01 | H4 | 159.1° | 120.0° |
| O03 | C02 | N04 | H21 | 179.8° | 179.9° |
| O03 | C02 | C01 | BR1 | 38.6° | 0.0° |
| C02 | C01 | H3 | H4 | 118.3° | 120.0° |
| C02 | C01 | H3 | BR1 | 123.6° | 120.0° |
| C02 | C01 | H4 | BR1 | 123.6° | 120.0° |
| C01 | C02 | N04 | H21 | 0.3° | 0.0° |
| H1 | C11 | C12 | H2 | 0.6° | 0.0° |
| H3 | C01 | H4 | BR1 | 118.2° | 120.0° |
| H6 | C05 | C06 | H8 | 158.2° | 59.9° |
| H6 | C05 | C06 | H9 | 38.4° | 180.0° |
| H6 | C05 | N04 | H21 | 155.0° | 120.0° |
| H7 | C05 | C06 | H8 | 81.4° | 179.9° |
| H7 | C05 | C06 | H9 | 158.8° | 60.0° |
| H7 | C05 | N04 | H21 | 34.6° | 120.1° |
| H10 | C08 | C09 | H11 | 0.3° | 0.0° |
| H13 | C23 | C24 | H14 | 0.7° | 0.0° |
| H14 | C24 | C25 | H15 | 0.6° | 0.2° |
| H16 | C27 | C28 | H17 | 0.5° | 0.0° |
| H17 | C28 | C29 | H18 | 0.2° | 0.0° |
| H18 | C29 | C30 | H19 | 0.2° | 0.3° |
| H19 | C30 | C31 | H20 | 0.2° | 0.6° |
