EUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| BR9 | C08 | sing | 1.89Å | 1.95Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C03 | doub | 1.40Å | 1.36Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.49Å | |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| C02 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C11 | sing | 1.39Å | 1.42Å | |
| C11 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | C17 | sing | 1.52Å | 1.50Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.46Å | 1.45Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.33Å | 1.32Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C15 | N14 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | S23 | sing | 1.76Å | 1.70Å | Aromatic |
| C18 | C19 | sing | 1.52Å | 1.48Å | |
| C18 | S23 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 117.9° | 120.3° |
| C06 | C07 | C08 | 119.4° | 120.1° |
| C07 | C06 | H4 | 121.1° | 119.8° |
| C06 | C07 | H5 | 120.3° | 120.0° |
| C06 | C05 | C04 | 120.7° | 120.2° |
| C06 | C05 | H3 | 119.6° | 119.9° |
| C05 | C06 | H4 | 121.0° | 119.9° |
| C07 | C08 | BR9 | 114.7° | 120.1° |
| C07 | C08 | C03 | 125.6° | 119.8° |
| C08 | C07 | H5 | 120.3° | 119.9° |
| BR9 | C08 | C03 | 119.7° | 120.1° |
| C05 | C04 | C03 | 121.8° | 119.9° |
| C05 | C04 | H2 | 119.0° | 120.1° |
| C04 | C05 | H3 | 119.6° | 119.9° |
| C08 | C03 | C04 | 114.4° | 119.7° |
| C08 | C03 | C02 | 125.4° | 120.1° |
| C04 | C03 | C02 | 120.0° | 120.2° |
| C03 | C04 | H2 | 119.1° | 120.1° |
| C03 | C02 | O01 | 121.4° | 120.0° |
| C03 | C02 | N10 | 118.5° | 120.0° |
| O01 | C02 | N10 | 120.0° | 120.0° |
| C02 | N10 | C11 | 127.8° | 120.0° |
| C02 | N10 | H14 | 116.1° | 120.1° |
| N10 | C11 | N12 | 117.6° | 120.6° |
| N10 | C11 | C16 | 120.3° | 120.6° |
| C11 | N10 | H14 | 116.1° | 120.0° |
| N12 | C11 | C16 | 122.1° | 118.8° |
| C11 | N12 | C13 | 116.7° | 121.2° |
| C11 | C16 | C17 | 134.9° | 129.6° |
| C11 | C16 | C15 | 115.7° | 117.7° |
| N12 | C13 | N14 | 126.8° | 122.2° |
| N12 | C13 | H1 | 116.6° | 118.9° |
| C21 | C22 | C17 | 113.3° | 108.9° |
| C22 | C21 | C20 | 112.7° | 109.1° |
| C22 | C21 | H10 | 108.7° | 109.6° |
| C22 | C21 | H11 | 108.7° | 109.6° |
| C21 | C22 | H12 | 108.5° | 109.6° |
| C21 | C22 | H13 | 108.5° | 109.6° |
| C22 | C17 | C16 | 122.0° | 122.8° |
| C22 | C17 | C18 | 122.6° | 123.4° |
| C17 | C22 | H12 | 108.5° | 109.5° |
| C17 | C22 | H13 | 108.5° | 109.5° |
| C21 | C20 | C19 | 113.8° | 108.9° |
| C21 | C20 | H8 | 108.4° | 109.6° |
| C21 | C20 | H9 | 108.4° | 109.6° |
| C20 | C21 | H10 | 108.7° | 109.5° |
| C20 | C21 | H11 | 108.6° | 109.5° |
| C17 | C16 | C15 | 109.5° | 112.7° |
| C16 | C17 | C18 | 115.4° | 113.8° |
| C16 | C15 | N14 | 124.6° | 119.1° |
| C16 | C15 | S23 | 110.8° | 109.6° |
| C13 | N14 | C15 | 114.2° | 120.9° |
| N14 | C13 | H1 | 116.6° | 118.9° |
| C17 | C18 | C19 | 125.6° | 124.3° |
| C17 | C18 | S23 | 110.9° | 111.4° |
| C20 | C19 | C18 | 111.4° | 108.9° |
| C20 | C19 | H6 | 109.0° | 109.6° |
| C20 | C19 | H7 | 109.0° | 109.7° |
| C19 | C20 | H8 | 108.4° | 109.6° |
| C19 | C20 | H9 | 108.4° | 109.6° |
| N14 | C15 | S23 | 124.6° | 131.2° |
| C15 | S23 | C18 | 93.4° | 92.5° |
| C19 | C18 | S23 | 123.5° | 124.3° |
| C18 | C19 | H6 | 109.0° | 109.5° |
| C18 | C19 | H7 | 109.0° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.6° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H4 | 180.0° | 179.8° |
| C06 | C07 | C08 | H5 | 180.0° | 179.7° |
| C06 | C07 | C08 | BR9 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 0.0° | 0.1° |
| C06 | C07 | C08 | C03 | 0.7° | 0.6° |
| C07 | C06 | C05 | H3 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.3° |
| C06 | C05 | C04 | H3 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 1.1° | 0.0° |
| C06 | C05 | C04 | H2 | 178.9° | 179.9° |
| C05 | C06 | C07 | H5 | 179.8° | 180.0° |
| C07 | C08 | BR9 | C03 | 179.1° | 179.4° |
| C07 | C08 | C03 | C04 | 1.7° | 0.6° |
| C07 | C08 | C03 | C02 | 178.1° | 179.7° |
| C08 | C07 | C06 | H4 | 179.8° | 180.0° |
| BR9 | C08 | C03 | C04 | 179.3° | 180.0° |
| BR9 | C08 | C03 | C02 | 2.8° | 0.3° |
| BR9 | C08 | C07 | H5 | 0.2° | 0.3° |
| C05 | C04 | C03 | C08 | 1.9° | 0.3° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 178.5° | 180.0° |
| C04 | C05 | C06 | H4 | 180.0° | 179.7° |
| C08 | C03 | C04 | C02 | 176.6° | 179.7° |
| C08 | C03 | C02 | O01 | 80.2° | 0.3° |
| C08 | C03 | C02 | N10 | 97.5° | 179.7° |
| C08 | C03 | C04 | H2 | 178.1° | 179.7° |
| C03 | C08 | C07 | H5 | 179.3° | 179.6° |
| C04 | C03 | C02 | O01 | 103.6° | 180.0° |
| C04 | C03 | C02 | N10 | 78.8° | 0.0° |
| C03 | C04 | C05 | H3 | 178.9° | 180.0° |
| C03 | C02 | O01 | N10 | 177.6° | 180.0° |
| C03 | C02 | N10 | C11 | 179.4° | 180.0° |
| C02 | C03 | C04 | H2 | 1.5° | 0.1° |
| C03 | C02 | N10 | H14 | 0.6° | 0.0° |
| O01 | C02 | N10 | C11 | 1.7° | 0.0° |
| O01 | C02 | N10 | H14 | 178.3° | 180.0° |
| C02 | N10 | C11 | H14 | 180.0° | 180.0° |
| C02 | N10 | C11 | N12 | 44.8° | 5.8° |
| C02 | N10 | C11 | C16 | 136.7° | 174.4° |
| N10 | C11 | N12 | C16 | 178.5° | 179.8° |
| N10 | C11 | N12 | C13 | 179.1° | 179.8° |
| N10 | C11 | C16 | C17 | 0.9° | 0.1° |
| N10 | C11 | C16 | C15 | 179.2° | 179.9° |
| N12 | C11 | C16 | C17 | 179.4° | 179.8° |
| N12 | C11 | C16 | C15 | 0.7° | 0.1° |
| C11 | N12 | C13 | N14 | 0.2° | 0.1° |
| C11 | N12 | C13 | H1 | 179.8° | 180.0° |
| N12 | C11 | N10 | H14 | 135.2° | 174.1° |
| C16 | C11 | N12 | C13 | 0.6° | 0.0° |
| C11 | C16 | C17 | C22 | 0.2° | 0.1° |
| C11 | C16 | C17 | C15 | 179.9° | 179.9° |
| C11 | C16 | C17 | C18 | 180.0° | 179.9° |
| C11 | C16 | C15 | N14 | 0.5° | 0.1° |
| C11 | C16 | C15 | S23 | 179.6° | 179.9° |
| C16 | C11 | N10 | H14 | 43.4° | 5.6° |
| N12 | C13 | N14 | H1 | 180.0° | 180.0° |
| N12 | C13 | N14 | C15 | 0.0° | 0.0° |
| C21 | C22 | C17 | H12 | 120.6° | 119.8° |
| C21 | C22 | C17 | H13 | 120.6° | 119.8° |
| C22 | C21 | C20 | H10 | 120.5° | 119.9° |
| C22 | C21 | C20 | H11 | 120.5° | 120.0° |
| C21 | C22 | C17 | C16 | 167.9° | 162.8° |
| C21 | C22 | C17 | C18 | 12.3° | 17.2° |
| C22 | C21 | C20 | C19 | 53.6° | 70.4° |
| C22 | C21 | C20 | H8 | 67.1° | 169.8° |
| C22 | C21 | C20 | H9 | 174.3° | 49.5° |
| C22 | C21 | H10 | H11 | 118.6° | 120.2° |
| C21 | C22 | H12 | H13 | 118.3° | 120.4° |
| C17 | C22 | C21 | C20 | 38.5° | 50.8° |
| C22 | C17 | C16 | C18 | 179.8° | 180.0° |
| C22 | C17 | C16 | C15 | 179.7° | 179.8° |
| C22 | C17 | C18 | C19 | 0.4° | 0.0° |
| C22 | C17 | C18 | S23 | 179.3° | 179.8° |
| C17 | C22 | C21 | H10 | 159.0° | 69.2° |
| C17 | C22 | C21 | H11 | 81.9° | 170.7° |
| C17 | C22 | H12 | H13 | 118.2° | 120.3° |
| C21 | C20 | C19 | H8 | 120.6° | 119.8° |
| C21 | C20 | C19 | H9 | 120.7° | 119.9° |
| C21 | C20 | C19 | C18 | 39.7° | 50.1° |
| C21 | C20 | C19 | H6 | 160.0° | 69.7° |
| C21 | C20 | C19 | H7 | 80.5° | 169.9° |
| C21 | C20 | H8 | H9 | 118.0° | 120.3° |
| C20 | C21 | H10 | H11 | 118.5° | 120.1° |
| C20 | C21 | C22 | H12 | 159.1° | 69.0° |
| C20 | C21 | C22 | H13 | 82.0° | 170.6° |
| C17 | C16 | C15 | N14 | 179.6° | 179.8° |
| C17 | C16 | C15 | S23 | 0.3° | 0.2° |
| C16 | C17 | C18 | C19 | 179.4° | 180.0° |
| C16 | C17 | C18 | S23 | 0.5° | 0.2° |
| C16 | C17 | C22 | H12 | 47.3° | 77.4° |
| C16 | C17 | C22 | H13 | 71.6° | 43.0° |
| C16 | C15 | N14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | N14 | S23 | 179.9° | 180.0° |
| C16 | C15 | S23 | C18 | 0.5° | 0.1° |
| C13 | N14 | C15 | S23 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 13.2° | 16.7° |
| C17 | C18 | S23 | C15 | 0.6° | 0.0° |
| C17 | C18 | C19 | S23 | 178.8° | 179.9° |
| C17 | C18 | C19 | H6 | 133.4° | 103.1° |
| C17 | C18 | C19 | H7 | 107.1° | 136.7° |
| C18 | C17 | C22 | H12 | 132.9° | 102.6° |
| C18 | C17 | C22 | H13 | 108.2° | 137.0° |
| C20 | C19 | C18 | H6 | 120.3° | 119.8° |
| C20 | C19 | C18 | H7 | 120.3° | 120.0° |
| C20 | C19 | C18 | S23 | 165.6° | 163.1° |
| C20 | C19 | H6 | H7 | 119.1° | 120.5° |
| C19 | C20 | H8 | H9 | 118.0° | 120.3° |
| C19 | C20 | C21 | H10 | 174.1° | 49.6° |
| C19 | C20 | C21 | H11 | 66.9° | 169.6° |
| N14 | C15 | S23 | C18 | 179.4° | 179.9° |
| C15 | N14 | C13 | H1 | 180.0° | 180.0° |
| C15 | S23 | C18 | C19 | 179.5° | 179.9° |
| C18 | C19 | H6 | H7 | 119.2° | 120.2° |
| C18 | C19 | C20 | H8 | 80.9° | 169.9° |
| C18 | C19 | C20 | H9 | 160.4° | 69.9° |
| S23 | C18 | C19 | H6 | 45.4° | 77.0° |
| S23 | C18 | C19 | H7 | 74.1° | 43.2° |
| H2 | C04 | C05 | H3 | 1.1° | 0.0° |
| H3 | C05 | C06 | H4 | 0.0° | 0.2° |
| H4 | C06 | C07 | H5 | 0.2° | 0.2° |
| H6 | C19 | C20 | H8 | 39.4° | 50.1° |
| H6 | C19 | C20 | H9 | 79.3° | 170.3° |
| H7 | C19 | C20 | H8 | 158.8° | 70.2° |
| H7 | C19 | C20 | H9 | 40.1° | 50.0° |
| H8 | C20 | C21 | H10 | 53.4° | 70.3° |
| H8 | C20 | C21 | H11 | 172.5° | 49.8° |
| H9 | C20 | C21 | H10 | 65.3° | 169.5° |
| H9 | C20 | C21 | H11 | 53.8° | 70.5° |
| H10 | C21 | C22 | H12 | 80.4° | 171.0° |
| H10 | C21 | C22 | H13 | 38.5° | 50.6° |
| H11 | C21 | C22 | H12 | 38.7° | 50.9° |
| H11 | C21 | C22 | H13 | 157.5° | 69.5° |
