FWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | N05 | sing | 1.35Å | 1.32Å | Aromatic |
| C06 | C08 | doub | 1.38Å | 1.36Å | Aromatic |
| O10 | C09 | doub | 1.21Å | 1.16Å | |
| N05 | C04 | sing | 1.37Å | 1.33Å | Aromatic |
| N19 | C18 | sing | 1.47Å | 1.45Å | |
| C08 | C09 | sing | 1.46Å | 1.51Å | |
| C08 | C03 | sing | 1.47Å | 1.37Å | Aromatic |
| C09 | C11 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C04 | C12 | sing | 1.48Å | 1.52Å | |
| N20 | C12 | sing | 1.33Å | 1.45Å | Aromatic |
| N20 | C15 | doub | 1.29Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | doub | 1.35Å | 1.42Å | Aromatic |
| C15 | S14 | sing | 1.71Å | 1.62Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.61Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N05 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 1.01Å | 1.00Å | |
| N19 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | N05 | 125.2° | 125.8° |
| C07 | C06 | C08 | 126.9° | 125.8° |
| C06 | C07 | H6 | 109.5° | 109.5° |
| C06 | C07 | H7 | 109.5° | 109.5° |
| C06 | C07 | H8 | 109.5° | 109.5° |
| N05 | C06 | C08 | 107.9° | 108.4° |
| C06 | N05 | C04 | 110.5° | 110.3° |
| C06 | N05 | H19 | 124.8° | 124.8° |
| C06 | C08 | C09 | 123.7° | 126.9° |
| C06 | C08 | C03 | 107.6° | 106.1° |
| O10 | C09 | C08 | 118.9° | 120.0° |
| O10 | C09 | C11 | 120.0° | 120.0° |
| N05 | C04 | C03 | 107.5° | 108.9° |
| N05 | C04 | C12 | 121.0° | 125.5° |
| C04 | N05 | H19 | 124.7° | 124.9° |
| N19 | C18 | C17 | 110.2° | 109.5° |
| N19 | C18 | H17 | 109.3° | 109.5° |
| N19 | C18 | H18 | 109.3° | 109.4° |
| C18 | N19 | H20 | 109.5° | 111.0° |
| C18 | N19 | H22 | 109.5° | 111.0° |
| C09 | C08 | C03 | 128.7° | 127.0° |
| C08 | C09 | C11 | 121.1° | 120.0° |
| C08 | C03 | C04 | 106.5° | 106.3° |
| C08 | C03 | C02 | 126.1° | 126.9° |
| C09 | C11 | H9 | 109.5° | 109.5° |
| C09 | C11 | H10 | 109.5° | 109.5° |
| C09 | C11 | H11 | 109.5° | 109.5° |
| C03 | C04 | C12 | 131.4° | 125.6° |
| C04 | C03 | C02 | 127.5° | 126.9° |
| C04 | C12 | N20 | 122.0° | 123.0° |
| C04 | C12 | C13 | 128.4° | 123.0° |
| C12 | N20 | C15 | 112.0° | 117.1° |
| N20 | C12 | C13 | 109.6° | 114.0° |
| N20 | C15 | C16 | 124.5° | 124.7° |
| N20 | C15 | S14 | 109.8° | 110.6° |
| C17 | C16 | C15 | 115.4° | 109.5° |
| C16 | C17 | C18 | 110.2° | 109.5° |
| C17 | C16 | H13 | 107.9° | 109.5° |
| C17 | C16 | H14 | 108.0° | 109.4° |
| C16 | C17 | H15 | 109.3° | 109.5° |
| C16 | C17 | H16 | 109.3° | 109.4° |
| C16 | C15 | S14 | 125.6° | 124.7° |
| C15 | C16 | H13 | 108.0° | 109.5° |
| C15 | C16 | H14 | 108.0° | 109.5° |
| C03 | C02 | C01 | 113.4° | 109.5° |
| C03 | C02 | H4 | 108.5° | 109.4° |
| C03 | C02 | H5 | 108.5° | 109.5° |
| C18 | C17 | H15 | 109.3° | 109.5° |
| C18 | C17 | H16 | 109.3° | 109.5° |
| C17 | C18 | H17 | 109.3° | 109.5° |
| C17 | C18 | H18 | 109.3° | 109.5° |
| C12 | C13 | S14 | 109.9° | 107.9° |
| C12 | C13 | H12 | 125.0° | 126.0° |
| C15 | S14 | C13 | 98.6° | 90.4° |
| S14 | C13 | H12 | 125.1° | 126.1° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.5° | 109.5° |
| C01 | C02 | H5 | 108.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H8 | 109.5° | 109.4° |
| H7 | C07 | H8 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H9 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H20 | N19 | H22 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | N05 | C08 | 179.4° | 180.0° |
| C07 | C06 | N05 | C04 | 179.4° | 180.0° |
| C07 | C06 | C08 | C09 | 1.3° | 0.0° |
| C07 | C06 | C08 | C03 | 180.0° | 179.9° |
| C06 | C07 | H6 | H7 | 120.0° | 120.0° |
| C06 | C07 | H6 | H8 | 120.0° | 120.0° |
| C06 | C07 | H7 | H8 | 120.0° | 120.0° |
| C07 | C06 | N05 | H19 | 0.7° | 0.0° |
| C06 | N05 | C04 | H19 | 180.0° | 180.0° |
| N05 | C06 | C08 | C09 | 179.4° | 180.0° |
| N05 | C06 | C08 | C03 | 0.6° | 0.1° |
| C06 | N05 | C04 | C03 | 0.6° | 0.2° |
| C06 | N05 | C04 | C12 | 178.9° | 179.8° |
| N05 | C06 | C07 | H6 | 89.7° | 85.8° |
| N05 | C06 | C07 | H7 | 150.4° | 154.2° |
| N05 | C06 | C07 | H8 | 30.4° | 34.2° |
| C06 | C08 | C09 | O10 | 8.7° | 86.2° |
| C08 | C06 | N05 | C04 | 0.0° | 0.0° |
| C06 | C08 | C09 | C03 | 178.5° | 179.9° |
| C06 | C08 | C09 | C11 | 171.8° | 93.8° |
| C06 | C08 | C03 | C04 | 1.0° | 0.2° |
| C06 | C08 | C03 | C02 | 179.6° | 180.0° |
| C08 | C06 | C07 | H6 | 89.6° | 94.2° |
| C08 | C06 | C07 | H7 | 30.4° | 25.8° |
| C08 | C06 | C07 | H8 | 150.4° | 145.8° |
| C08 | C06 | N05 | H19 | 180.0° | 180.0° |
| O10 | C09 | C08 | C11 | 179.5° | 180.0° |
| O10 | C09 | C08 | C03 | 169.8° | 93.7° |
| O10 | C09 | C11 | H9 | 0.0° | 175.0° |
| O10 | C09 | C11 | H10 | 120.0° | 55.0° |
| O10 | C09 | C11 | H11 | 120.0° | 65.0° |
| N05 | C04 | C03 | C08 | 1.0° | 0.3° |
| N05 | C04 | C03 | C12 | 178.1° | 179.9° |
| N05 | C04 | C12 | N20 | 26.2° | 154.7° |
| N05 | C04 | C03 | C02 | 179.6° | 180.0° |
| N05 | C04 | C12 | C13 | 151.6° | 25.0° |
| N19 | C18 | C17 | C16 | 59.8° | 180.0° |
| N19 | C18 | C17 | H17 | 120.1° | 120.0° |
| N19 | C18 | C17 | H18 | 120.1° | 120.0° |
| N19 | C18 | C17 | H15 | 180.0° | 60.0° |
| N19 | C18 | C17 | H16 | 60.3° | 60.0° |
| N19 | C18 | H17 | H18 | 119.7° | 120.0° |
| C18 | N19 | H20 | H22 | 120.0° | 123.9° |
| C09 | C08 | C03 | C04 | 179.6° | 179.8° |
| C09 | C08 | C03 | C02 | 0.9° | 0.1° |
| C08 | C09 | C11 | H9 | 179.5° | 5.0° |
| C08 | C09 | C11 | H10 | 60.5° | 125.0° |
| C08 | C09 | C11 | H11 | 59.5° | 115.0° |
| C03 | C08 | C09 | C11 | 9.7° | 86.3° |
| C08 | C03 | C04 | C02 | 179.4° | 179.8° |
| C08 | C03 | C04 | C12 | 179.1° | 179.8° |
| C08 | C03 | C02 | C01 | 86.9° | 90.3° |
| C08 | C03 | C02 | H4 | 33.7° | 149.7° |
| C08 | C03 | C02 | H5 | 152.5° | 29.8° |
| C09 | C11 | H9 | H10 | 120.0° | 120.0° |
| C09 | C11 | H9 | H11 | 120.0° | 120.1° |
| C09 | C11 | H10 | H11 | 120.0° | 120.0° |
| C03 | C04 | C12 | N20 | 155.9° | 25.2° |
| C03 | C04 | C12 | C13 | 26.3° | 155.0° |
| C04 | C03 | C02 | C01 | 93.8° | 90.0° |
| C04 | C03 | C02 | H4 | 145.6° | 30.0° |
| C04 | C03 | C02 | H5 | 26.8° | 150.0° |
| C03 | C04 | N05 | H19 | 179.4° | 179.8° |
| C04 | C12 | N20 | C13 | 178.2° | 179.8° |
| C04 | C12 | N20 | C15 | 178.8° | 180.0° |
| C12 | C04 | C03 | C02 | 1.5° | 0.0° |
| C04 | C12 | C13 | S14 | 178.2° | 180.0° |
| C04 | C12 | C13 | H12 | 1.9° | 0.0° |
| C12 | C04 | N05 | H19 | 1.0° | 0.1° |
| C12 | N20 | C15 | C16 | 179.6° | 179.9° |
| C12 | N20 | C15 | S14 | 0.9° | 0.1° |
| N20 | C12 | C13 | S14 | 0.2° | 0.2° |
| N20 | C12 | C13 | H12 | 179.9° | 179.8° |
| N20 | C15 | C16 | C17 | 74.6° | 89.9° |
| N20 | C15 | C16 | S14 | 178.5° | 180.0° |
| C15 | N20 | C12 | C13 | 0.7° | 0.2° |
| N20 | C15 | S14 | C13 | 0.7° | 0.0° |
| N20 | C15 | C16 | H13 | 164.6° | 150.0° |
| N20 | C15 | C16 | H14 | 46.3° | 30.0° |
| C17 | C16 | C15 | H13 | 120.8° | 120.0° |
| C17 | C16 | C15 | H14 | 120.9° | 120.0° |
| C16 | C17 | C18 | H15 | 120.1° | 120.0° |
| C16 | C17 | C18 | H16 | 120.1° | 120.0° |
| C17 | C16 | C15 | S14 | 106.9° | 90.0° |
| C17 | C16 | H13 | H14 | 117.3° | 119.9° |
| C16 | C17 | H15 | H16 | 119.7° | 119.9° |
| C16 | C17 | C18 | H17 | 179.9° | 60.0° |
| C16 | C17 | C18 | H18 | 60.3° | 60.0° |
| C15 | C16 | C17 | C18 | 175.2° | 180.0° |
| C16 | C15 | S14 | C13 | 179.4° | 180.0° |
| C15 | C16 | H13 | H14 | 117.3° | 120.0° |
| C15 | C16 | C17 | H15 | 55.1° | 60.0° |
| C15 | C16 | C17 | H16 | 64.6° | 60.0° |
| C03 | C02 | C01 | H4 | 120.5° | 120.0° |
| C03 | C02 | C01 | H5 | 120.6° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 118.2° | 120.0° |
| C18 | C17 | C16 | H13 | 54.4° | 60.0° |
| C18 | C17 | C16 | H14 | 63.9° | 60.0° |
| C18 | C17 | H15 | H16 | 119.6° | 120.0° |
| C17 | C18 | H17 | H18 | 119.7° | 120.0° |
| C17 | C18 | N19 | H20 | 180.0° | 180.0° |
| C17 | C18 | N19 | H22 | 60.0° | 56.0° |
| C12 | C13 | S14 | C15 | 0.3° | 0.1° |
| C12 | C13 | S14 | H12 | 180.0° | 180.0° |
| C15 | S14 | C13 | H12 | 179.7° | 179.9° |
| S14 | C15 | C16 | H13 | 14.0° | 30.0° |
| S14 | C15 | C16 | H14 | 132.3° | 150.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 118.3° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.5° | 60.0° |
| H1 | C01 | C02 | H5 | 59.4° | 60.0° |
| H2 | C01 | C02 | H4 | 179.4° | 59.9° |
| H2 | C01 | C02 | H5 | 60.5° | 180.0° |
| H3 | C01 | C02 | H4 | 60.5° | NaN° |
| H3 | C01 | C02 | H5 | 179.4° | 60.0° |
| H6 | C07 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H13 | C16 | C17 | H15 | 65.7° | 180.0° |
| H13 | C16 | C17 | H16 | 174.5° | 60.0° |
| H14 | C16 | C17 | H15 | 176.0° | 60.0° |
| H14 | C16 | C17 | H16 | 56.2° | 180.0° |
| H15 | C17 | C18 | H17 | 59.9° | 180.0° |
| H15 | C17 | C18 | H18 | 59.9° | 60.0° |
| H16 | C17 | C18 | H17 | 59.8° | 60.0° |
| H16 | C17 | C18 | H18 | 179.6° | 180.0° |
| H17 | C18 | N19 | H20 | 59.9° | 60.0° |
| H17 | C18 | N19 | H22 | 60.1° | 176.0° |
| H18 | C18 | N19 | H20 | 59.9° | 60.0° |
| H18 | C18 | N19 | H22 | 179.9° | 64.0° |
