1FJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S12 | C17 | sing | 1.70Å | 1.70Å | Aromatic |
| S12 | C06 | sing | 1.76Å | 1.70Å | Aromatic |
| C17 | C13 | doub | 1.33Å | 1.40Å | Aromatic |
| O18 | C09 | doub | 1.22Å | 1.22Å | |
| C06 | C09 | sing | 1.42Å | 1.43Å | |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C05 | sing | 1.39Å | 1.47Å | Aromatic |
| C09 | N07 | sing | 1.34Å | 1.36Å | |
| C05 | N01 | sing | 1.42Å | 1.42Å | |
| N07 | C02 | sing | 1.39Å | 1.37Å | |
| N01 | C02 | sing | 1.36Å | 1.35Å | |
| N01 | C04 | sing | 1.36Å | 1.42Å | |
| C02 | C03 | doub | 1.38Å | 1.45Å | |
| C23 | C16 | sing | 1.51Å | 1.51Å | |
| C04 | S15 | doub | 1.71Å | 1.76Å | |
| C04 | S08 | sing | 1.72Å | 1.68Å | |
| C03 | S08 | sing | 1.77Å | 1.68Å | |
| C03 | C10 | sing | 1.41Å | 1.49Å | |
| C25 | C20 | sing | 1.51Å | 1.49Å | |
| C16 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.43Å | |
| N11 | C14 | sing | 1.40Å | 1.44Å | |
| C10 | O19 | doub | 1.22Å | 1.22Å | |
| C20 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| N07 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | S12 | C06 | 97.7° | 91.7° |
| S12 | C17 | C13 | 107.6° | 111.2° |
| S12 | C17 | H2 | 126.2° | 124.4° |
| S12 | C06 | C09 | 131.1° | 131.2° |
| S12 | C06 | C05 | 109.4° | 109.4° |
| C17 | C13 | C05 | 114.5° | 115.5° |
| C17 | C13 | H1 | 122.8° | 122.3° |
| C13 | C17 | H2 | 126.2° | 124.4° |
| O18 | C09 | C06 | 119.7° | 120.2° |
| O18 | C09 | N07 | 120.5° | 120.2° |
| C09 | C06 | C05 | 119.5° | 119.5° |
| C06 | C09 | N07 | 119.8° | 119.6° |
| C06 | C05 | C13 | 110.8° | 112.3° |
| C06 | C05 | N01 | 117.6° | 119.5° |
| C13 | C05 | N01 | 131.6° | 128.2° |
| C05 | C13 | H1 | 122.7° | 122.2° |
| C09 | N07 | C02 | 120.8° | 121.6° |
| C09 | N07 | H13 | 119.6° | 119.2° |
| C05 | N01 | C02 | 120.8° | 119.6° |
| C05 | N01 | C04 | 125.8° | 123.4° |
| N07 | C02 | N01 | 121.5° | 120.2° |
| N07 | C02 | C03 | 122.5° | 124.4° |
| C02 | N07 | H13 | 119.6° | 119.2° |
| C02 | N01 | C04 | 113.4° | 117.0° |
| N01 | C02 | C03 | 116.0° | 115.4° |
| N01 | C04 | S15 | 131.6° | 126.4° |
| N01 | C04 | S08 | 107.4° | 107.2° |
| C02 | C03 | S08 | 104.7° | 105.5° |
| C02 | C03 | C10 | 128.3° | 127.2° |
| C23 | C16 | C20 | 124.5° | 120.0° |
| C23 | C16 | C14 | 117.2° | 120.0° |
| C16 | C23 | H7 | 109.5° | 109.5° |
| C16 | C23 | H8 | 109.5° | 109.5° |
| C16 | C23 | H9 | 109.5° | 109.5° |
| S15 | C04 | S08 | 121.1° | 126.4° |
| C04 | S08 | C03 | 98.5° | 94.9° |
| S08 | C03 | C10 | 127.0° | 127.2° |
| C03 | C10 | N11 | 118.8° | 120.0° |
| C03 | C10 | O19 | 118.3° | 120.0° |
| C25 | C20 | C16 | 122.5° | 120.0° |
| C25 | C20 | C24 | 116.6° | 119.9° |
| C20 | C25 | H10 | 109.5° | 109.5° |
| C20 | C25 | H11 | 109.5° | 109.4° |
| C20 | C25 | H12 | 109.4° | 109.5° |
| C20 | C16 | C14 | 118.3° | 120.0° |
| C16 | C20 | C24 | 120.9° | 120.1° |
| C16 | C14 | N11 | 117.9° | 120.1° |
| C16 | C14 | C21 | 120.3° | 119.8° |
| C10 | N11 | C14 | 124.5° | 120.0° |
| N11 | C10 | O19 | 122.9° | 120.0° |
| C10 | N11 | H6 | 117.8° | 120.0° |
| N11 | C14 | C21 | 121.8° | 120.1° |
| C14 | N11 | H6 | 117.7° | 120.0° |
| C20 | C24 | C22 | 120.2° | 120.1° |
| C20 | C24 | H5 | 119.9° | 119.9° |
| C14 | C21 | C22 | 121.1° | 120.0° |
| C14 | C21 | H3 | 119.4° | 120.0° |
| C24 | C22 | C21 | 119.3° | 120.1° |
| C24 | C22 | H4 | 120.4° | 119.9° |
| C22 | C24 | H5 | 119.9° | 120.0° |
| C22 | C21 | H3 | 119.5° | 120.1° |
| C21 | C22 | H4 | 120.4° | 120.0° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| H7 | C23 | H9 | 109.5° | 109.4° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.4° |
| H10 | C25 | H12 | 109.5° | 109.4° |
| H11 | C25 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S12 | C17 | C13 | H2 | 180.0° | 180.0° |
| C17 | S12 | C06 | C09 | 179.7° | 179.9° |
| C17 | S12 | C06 | C05 | 0.6° | 0.3° |
| S12 | C17 | C13 | C05 | 0.5° | 0.0° |
| S12 | C17 | C13 | H1 | 179.5° | 179.7° |
| C06 | S12 | C17 | C13 | 0.6° | 0.2° |
| S12 | C06 | C09 | O18 | 0.7° | 0.4° |
| S12 | C06 | C09 | C05 | 179.7° | 179.6° |
| S12 | C06 | C05 | C13 | 0.4° | 0.3° |
| S12 | C06 | C09 | N07 | 179.7° | 179.6° |
| S12 | C06 | C05 | N01 | 179.8° | 179.6° |
| C06 | S12 | C17 | H2 | 179.4° | 179.8° |
| C17 | C13 | C05 | C06 | 0.1° | 0.2° |
| C17 | C13 | C05 | H1 | 180.0° | 179.8° |
| C17 | C13 | C05 | N01 | 179.7° | 179.7° |
| O18 | C09 | C06 | N07 | 179.6° | 180.0° |
| O18 | C09 | C06 | C05 | 179.7° | 180.0° |
| O18 | C09 | N07 | C02 | 179.9° | 180.0° |
| O18 | C09 | N07 | H13 | 0.1° | 0.0° |
| C09 | C06 | C05 | C13 | 179.9° | 180.0° |
| C09 | C06 | C05 | N01 | 0.1° | 0.1° |
| C06 | C09 | N07 | C02 | 0.2° | 0.1° |
| C06 | C09 | N07 | H13 | 179.8° | 180.0° |
| C06 | C05 | C13 | N01 | 179.7° | 179.9° |
| C05 | C06 | C09 | N07 | 0.0° | 0.0° |
| C06 | C05 | N01 | C02 | 0.4° | 0.1° |
| C06 | C05 | N01 | C04 | 179.8° | 180.0° |
| C06 | C05 | C13 | H1 | 179.9° | 180.0° |
| C13 | C05 | N01 | C02 | 179.9° | 180.0° |
| C13 | C05 | N01 | C04 | 0.5° | 0.0° |
| C05 | C13 | C17 | H2 | 179.5° | 179.9° |
| C09 | N07 | C02 | H13 | 180.0° | 180.0° |
| C09 | N07 | C02 | N01 | 0.5° | 0.1° |
| C09 | N07 | C02 | C03 | 179.9° | 180.0° |
| C05 | N01 | C02 | N07 | 0.6° | 0.1° |
| C05 | N01 | C02 | C04 | 179.5° | 180.0° |
| C05 | N01 | C02 | C03 | 179.8° | 180.0° |
| C05 | N01 | C04 | S15 | 0.5° | 0.0° |
| C05 | N01 | C04 | S08 | 179.7° | 180.0° |
| N01 | C05 | C13 | H1 | 0.3° | 0.0° |
| N07 | C02 | N01 | C03 | 179.6° | 179.9° |
| N07 | C02 | N01 | C04 | 179.9° | 180.0° |
| N07 | C02 | C03 | S08 | 179.8° | 179.9° |
| N07 | C02 | C03 | C10 | 1.0° | 0.1° |
| C02 | N01 | C04 | S15 | 180.0° | 180.0° |
| C02 | N01 | C04 | S08 | 0.2° | 0.0° |
| N01 | C02 | C03 | S08 | 0.3° | 0.0° |
| N01 | C02 | C03 | C10 | 179.4° | 180.0° |
| N01 | C02 | N07 | H13 | 179.5° | 180.0° |
| C04 | N01 | C02 | C03 | 0.3° | 0.0° |
| N01 | C04 | S15 | S08 | 179.8° | 180.0° |
| N01 | C04 | S08 | C03 | 0.1° | 0.0° |
| C02 | C03 | S08 | C04 | 0.1° | 0.0° |
| C02 | C03 | S08 | C10 | 179.1° | 180.0° |
| C02 | C03 | C10 | N11 | 21.9° | 179.7° |
| C02 | C03 | C10 | O19 | 157.0° | 0.0° |
| C03 | C02 | N07 | H13 | 0.1° | 0.1° |
| C23 | C16 | C20 | C25 | 0.4° | 0.3° |
| C23 | C16 | C20 | C14 | 179.7° | 180.0° |
| C23 | C16 | C14 | N11 | 0.1° | 0.0° |
| C23 | C16 | C20 | C24 | 179.6° | 180.0° |
| C23 | C16 | C14 | C21 | 179.8° | 180.0° |
| C16 | C23 | H7 | H8 | 120.0° | 120.1° |
| C16 | C23 | H7 | H9 | 120.0° | 120.0° |
| C16 | C23 | H8 | H9 | 120.0° | 120.0° |
| S15 | C04 | S08 | C03 | 179.9° | 180.0° |
| C04 | S08 | C03 | C10 | 179.3° | 180.0° |
| S08 | C03 | C10 | N11 | 159.1° | 0.2° |
| S08 | C03 | C10 | O19 | 21.9° | 180.0° |
| C03 | C10 | N11 | O19 | 178.9° | 179.8° |
| C03 | C10 | N11 | C14 | 179.1° | 175.2° |
| C03 | C10 | N11 | H6 | 0.9° | 4.7° |
| C25 | C20 | C16 | C24 | 180.0° | 179.7° |
| C25 | C20 | C16 | C14 | 179.9° | 179.8° |
| C25 | C20 | C24 | C22 | 179.7° | 179.7° |
| C25 | C20 | C24 | H5 | 0.2° | 0.3° |
| C20 | C25 | H10 | H11 | 120.0° | 120.0° |
| C20 | C25 | H10 | H12 | 120.0° | 120.1° |
| C20 | C25 | H11 | H12 | 120.0° | 120.0° |
| C20 | C16 | C14 | N11 | 179.9° | 180.0° |
| C20 | C16 | C14 | C21 | 0.0° | 0.1° |
| C16 | C20 | C24 | C22 | 0.3° | 0.0° |
| C16 | C20 | C24 | H5 | 179.7° | 180.0° |
| C20 | C16 | C23 | H7 | 90.2° | 89.9° |
| C20 | C16 | C23 | H8 | 149.9° | 150.0° |
| C20 | C16 | C23 | H9 | 29.8° | 30.0° |
| C16 | C20 | C25 | H10 | 90.0° | 90.3° |
| C16 | C20 | C25 | H11 | 150.0° | 29.7° |
| C16 | C20 | C25 | H12 | 30.0° | 149.7° |
| C16 | C14 | N11 | C10 | 159.3° | 145.3° |
| C16 | C14 | N11 | C21 | 179.9° | 180.0° |
| C14 | C16 | C20 | C24 | 0.2° | 0.0° |
| C16 | C14 | C21 | C22 | 0.2° | 0.1° |
| C16 | C14 | C21 | H3 | 179.8° | 180.0° |
| C16 | C14 | N11 | H6 | 20.7° | 34.7° |
| C14 | C16 | C23 | H7 | 90.1° | 90.0° |
| C14 | C16 | C23 | H8 | 29.9° | 30.0° |
| C14 | C16 | C23 | H9 | 149.9° | 150.0° |
| C10 | N11 | C14 | H6 | 180.0° | 180.0° |
| C10 | N11 | C14 | C21 | 20.7° | 34.7° |
| C14 | N11 | C10 | O19 | 0.2° | 4.5° |
| N11 | C14 | C21 | C22 | 179.8° | 180.0° |
| N11 | C14 | C21 | H3 | 0.2° | 0.0° |
| O19 | C10 | N11 | H6 | 179.8° | 175.5° |
| C20 | C24 | C22 | H5 | 180.0° | 180.0° |
| C20 | C24 | C22 | C21 | 0.2° | 0.0° |
| C20 | C24 | C22 | H4 | 179.8° | 180.0° |
| C24 | C20 | C25 | H10 | 90.0° | 90.0° |
| C24 | C20 | C25 | H11 | 30.0° | 150.0° |
| C24 | C20 | C25 | H12 | 150.0° | 30.0° |
| C14 | C21 | C22 | C24 | 0.1° | 0.0° |
| C14 | C21 | C22 | H3 | 180.0° | 180.0° |
| C14 | C21 | C22 | H4 | 180.0° | 180.0° |
| C21 | C14 | N11 | H6 | 159.3° | 145.3° |
| C24 | C22 | C21 | H4 | 180.0° | 180.0° |
| C24 | C22 | C21 | H3 | 179.9° | 180.0° |
| C21 | C22 | C24 | H5 | 179.8° | 180.0° |
| H1 | C13 | C17 | H2 | 0.5° | 0.3° |
| H3 | C21 | C22 | H4 | 0.0° | 0.0° |
| H4 | C22 | C24 | H5 | 0.2° | 0.0° |
| H7 | C23 | H8 | H9 | 120.0° | 119.9° |
| H10 | C25 | H11 | H12 | 120.0° | 119.9° |
