3WR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C8 | sing | 1.38Å | 1.38Å | |
| O13 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | C3 | sing | 1.47Å | 1.48Å | |
| C7 | C12 | sing | 1.42Å | 1.42Å | |
| C8 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C1 | sing | 1.41Å | 1.44Å | Aromatic |
| N14 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C6 | doub | 1.35Å | 1.35Å | |
| C9 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | N2 | sing | 1.36Å | 1.37Å | |
| C1 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.40Å | |
| N2 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.40Å | 1.41Å | |
| N19 | C20 | sing | 1.35Å | 1.36Å | |
| O22 | C20 | doub | 1.22Å | 1.22Å | |
| C20 | N21 | sing | 1.35Å | 1.36Å | |
| N21 | C23 | sing | 1.40Å | 1.41Å | |
| F33 | C30 | sing | 1.40Å | 1.39Å | |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| F31 | C30 | sing | 1.40Å | 1.40Å | |
| C30 | C26 | sing | 1.51Å | 1.50Å | |
| C30 | F32 | sing | 1.40Å | 1.39Å | |
| C26 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | F28 | sing | 1.35Å | 1.35Å | |
| C25 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C8 | C3 | 122.6° | 120.9° |
| N15 | C8 | N14 | 119.5° | 121.0° |
| C8 | N15 | H9 | 109.5° | 120.1° |
| C8 | N15 | H10 | 109.5° | 119.9° |
| O13 | C7 | C3 | 122.3° | 121.2° |
| O13 | C7 | C12 | 120.0° | 121.2° |
| C3 | C7 | C12 | 117.7° | 117.6° |
| C7 | C3 | C8 | 123.4° | 122.4° |
| C7 | C3 | C1 | 118.2° | 118.8° |
| C7 | C12 | C6 | 120.5° | 120.0° |
| C7 | C12 | H4 | 119.7° | 120.0° |
| C3 | C8 | N14 | 117.9° | 118.1° |
| C8 | C3 | C1 | 118.4° | 118.8° |
| C8 | N14 | C9 | 122.2° | 121.0° |
| C3 | C1 | N4 | 117.7° | 118.6° |
| C3 | C1 | N2 | 119.2° | 119.5° |
| N14 | C9 | N4 | 121.8° | 122.9° |
| N14 | C9 | H1 | 119.1° | 118.5° |
| C12 | C6 | N2 | 123.2° | 122.6° |
| C6 | C12 | H4 | 119.7° | 120.0° |
| C12 | C6 | H8 | 118.4° | 118.7° |
| C9 | N4 | C1 | 121.9° | 120.5° |
| N4 | C9 | H1 | 119.1° | 118.6° |
| C6 | N2 | C1 | 120.4° | 121.5° |
| C6 | N2 | C5 | 116.1° | 119.3° |
| N2 | C6 | H8 | 118.4° | 118.7° |
| N4 | C1 | N2 | 123.0° | 121.9° |
| C1 | N2 | C5 | 123.3° | 119.2° |
| N2 | C5 | C10 | 120.8° | 120.0° |
| N2 | C5 | C11 | 120.8° | 120.0° |
| C10 | C5 | C11 | 118.0° | 120.0° |
| C5 | C10 | C16 | 120.5° | 120.0° |
| C5 | C10 | H2 | 119.7° | 120.0° |
| C5 | C11 | C17 | 121.7° | 120.0° |
| C5 | C11 | H3 | 119.1° | 120.0° |
| C10 | C16 | C18 | 120.7° | 120.0° |
| C16 | C10 | H2 | 119.8° | 120.0° |
| C10 | C16 | H5 | 119.6° | 120.0° |
| C11 | C17 | C18 | 119.7° | 120.0° |
| C17 | C11 | H3 | 119.2° | 120.0° |
| C11 | C17 | H11 | 120.1° | 120.0° |
| C16 | C18 | C17 | 119.3° | 120.0° |
| C16 | C18 | N19 | 117.9° | 120.0° |
| C18 | C16 | H5 | 119.7° | 120.0° |
| C17 | C18 | N19 | 122.7° | 120.0° |
| C18 | C17 | H11 | 120.2° | 120.0° |
| C18 | N19 | C20 | 122.7° | 120.0° |
| C18 | N19 | H12 | 118.6° | 120.0° |
| N19 | C20 | O22 | 120.6° | 120.0° |
| N19 | C20 | N21 | 118.1° | 120.0° |
| C20 | N19 | H12 | 118.6° | 120.0° |
| O22 | C20 | N21 | 121.3° | 120.0° |
| C20 | N21 | C23 | 126.1° | 120.0° |
| C20 | N21 | H13 | 117.0° | 120.0° |
| N21 | C23 | C24 | 122.5° | 120.1° |
| N21 | C23 | C25 | 118.9° | 120.1° |
| C23 | N21 | H13 | 117.0° | 120.0° |
| F33 | C30 | F31 | 110.1° | 109.5° |
| F33 | C30 | C26 | 106.9° | 109.5° |
| F33 | C30 | F32 | 107.0° | 109.5° |
| C23 | C24 | C26 | 120.3° | 120.0° |
| C24 | C23 | C25 | 118.6° | 119.8° |
| C23 | C24 | H6 | 119.8° | 120.0° |
| C24 | C26 | C30 | 118.0° | 120.0° |
| C24 | C26 | C29 | 120.7° | 120.0° |
| C26 | C24 | H6 | 119.9° | 120.0° |
| C23 | C25 | F28 | 119.5° | 120.0° |
| C23 | C25 | C27 | 121.2° | 119.9° |
| F31 | C30 | C26 | 110.3° | 109.5° |
| F31 | C30 | F32 | 111.2° | 109.5° |
| C26 | C30 | F32 | 111.2° | 109.4° |
| C30 | C26 | C29 | 121.1° | 119.9° |
| C26 | C29 | C27 | 119.6° | 120.2° |
| C26 | C29 | H14 | 120.2° | 119.9° |
| F28 | C25 | C27 | 119.3° | 120.1° |
| C25 | C27 | C29 | 119.4° | 120.1° |
| C25 | C27 | H7 | 120.3° | 119.9° |
| C29 | C27 | H7 | 120.3° | 120.0° |
| C27 | C29 | H14 | 120.2° | 119.9° |
| H9 | N15 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C8 | C3 | C7 | 0.7° | 0.0° |
| N15 | C8 | C3 | N14 | 178.6° | 180.0° |
| N15 | C8 | C3 | C1 | 179.2° | 180.0° |
| N15 | C8 | N14 | C9 | 179.5° | 179.7° |
| C8 | N15 | H9 | H10 | 120.0° | 180.0° |
| O13 | C7 | C3 | C12 | 178.5° | 179.9° |
| O13 | C7 | C3 | C8 | 1.2° | 0.1° |
| O13 | C7 | C3 | C1 | 178.9° | 180.0° |
| O13 | C7 | C12 | C6 | 179.1° | 180.0° |
| O13 | C7 | C12 | H4 | 0.9° | 0.0° |
| C7 | C3 | C8 | C1 | 179.9° | 179.9° |
| C7 | C3 | C8 | N14 | 179.3° | 180.0° |
| C3 | C7 | C12 | C6 | 2.5° | 0.1° |
| C7 | C3 | C1 | N4 | 180.0° | 180.0° |
| C7 | C3 | C1 | N2 | 3.3° | 0.4° |
| C3 | C7 | C12 | H4 | 177.6° | 180.0° |
| C12 | C7 | C3 | C8 | 177.2° | 180.0° |
| C12 | C7 | C3 | C1 | 2.7° | 0.1° |
| C7 | C12 | C6 | H4 | 180.0° | 180.0° |
| C7 | C12 | C6 | N2 | 4.1° | 0.3° |
| C7 | C12 | C6 | H8 | 175.9° | 180.0° |
| C3 | C8 | N14 | C9 | 1.8° | 0.3° |
| C8 | C3 | C1 | N4 | 0.1° | 0.0° |
| C8 | C3 | C1 | N2 | 176.8° | 179.7° |
| C3 | C8 | N15 | H9 | 178.6° | 0.0° |
| C3 | C8 | N15 | H10 | 61.4° | 180.0° |
| N14 | C8 | C3 | C1 | 0.6° | 0.1° |
| C8 | N14 | C9 | N4 | 2.3° | 0.7° |
| C8 | N14 | C9 | H1 | 177.7° | 180.0° |
| N14 | C8 | N15 | H9 | 0.0° | 180.0° |
| N14 | C8 | N15 | H10 | 120.0° | 0.0° |
| C3 | C1 | N4 | C9 | 0.3° | 0.3° |
| C3 | C1 | N2 | C6 | 9.8° | 0.6° |
| C3 | C1 | N4 | N2 | 176.5° | 179.7° |
| C3 | C1 | N2 | C5 | 163.4° | 179.7° |
| N14 | C9 | N4 | H1 | 180.0° | 179.4° |
| N14 | C9 | N4 | C1 | 1.5° | 0.6° |
| C12 | C6 | N2 | H8 | 180.0° | 179.7° |
| C12 | C6 | N2 | C1 | 10.5° | 0.6° |
| C12 | C6 | N2 | C5 | 163.2° | 179.7° |
| C9 | N4 | C1 | N2 | 176.2° | 180.0° |
| C6 | N2 | C1 | N4 | 173.7° | 179.7° |
| C6 | N2 | C1 | C5 | 173.2° | 179.6° |
| C6 | N2 | C5 | C10 | 41.4° | 114.5° |
| C6 | N2 | C5 | C11 | 130.9° | 65.5° |
| N2 | C6 | C12 | H4 | 175.9° | 179.7° |
| N4 | C1 | N2 | C5 | 13.1° | 0.1° |
| C1 | N4 | C9 | H1 | 178.5° | 180.0° |
| C1 | N2 | C5 | C10 | 145.2° | 65.1° |
| C1 | N2 | C5 | C11 | 42.5° | 114.9° |
| C1 | N2 | C6 | H8 | 169.5° | 179.7° |
| N2 | C5 | C10 | C11 | 172.5° | 180.0° |
| N2 | C5 | C10 | C16 | 174.8° | 180.0° |
| N2 | C5 | C11 | C17 | 176.2° | 179.5° |
| N2 | C5 | C10 | H2 | 5.2° | 0.3° |
| N2 | C5 | C11 | H3 | 3.9° | 0.3° |
| C5 | N2 | C6 | H8 | 16.9° | 0.1° |
| C5 | C10 | C16 | H2 | 180.0° | 179.7° |
| C10 | C5 | C11 | C17 | 3.6° | 0.5° |
| C5 | C10 | C16 | C18 | 0.5° | 0.3° |
| C10 | C5 | C11 | H3 | 176.4° | 179.7° |
| C5 | C10 | C16 | H5 | 179.5° | 179.7° |
| C11 | C5 | C10 | C16 | 2.3° | 0.0° |
| C5 | C11 | C17 | H3 | 180.0° | 179.2° |
| C5 | C11 | C17 | C18 | 2.2° | 0.7° |
| C11 | C5 | C10 | H2 | 177.7° | 179.7° |
| C5 | C11 | C17 | H11 | 177.9° | 179.2° |
| C10 | C16 | C18 | H5 | 180.0° | 180.0° |
| C10 | C16 | C18 | C17 | 2.0° | 0.0° |
| C10 | C16 | C18 | N19 | 178.8° | 180.0° |
| C11 | C17 | C18 | C16 | 0.7° | 0.5° |
| C11 | C17 | C18 | H11 | 180.0° | 180.0° |
| C11 | C17 | C18 | N19 | 177.3° | 179.5° |
| C16 | C18 | C17 | N19 | 176.6° | 180.0° |
| C16 | C18 | N19 | C20 | 122.3° | 144.9° |
| C18 | C16 | C10 | H2 | 179.5° | 180.0° |
| C16 | C18 | C17 | H11 | 179.3° | 179.5° |
| C16 | C18 | N19 | H12 | 57.7° | 35.1° |
| C17 | C18 | N19 | C20 | 54.4° | 35.1° |
| C18 | C17 | C11 | H3 | 177.8° | 180.0° |
| C17 | C18 | C16 | H5 | 178.0° | 180.0° |
| C17 | C18 | N19 | H12 | 125.6° | 144.9° |
| C18 | N19 | C20 | H12 | 180.0° | 179.9° |
| C18 | N19 | C20 | O22 | 5.8° | 4.7° |
| C18 | N19 | C20 | N21 | 175.1° | 175.4° |
| N19 | C18 | C16 | H5 | 1.2° | 0.0° |
| N19 | C18 | C17 | H11 | 2.6° | 0.5° |
| N19 | C20 | O22 | N21 | 179.0° | 179.9° |
| N19 | C20 | N21 | C23 | 176.1° | 174.3° |
| N19 | C20 | N21 | H13 | 3.8° | 5.6° |
| O22 | C20 | N21 | C23 | 4.8° | 5.8° |
| O22 | C20 | N19 | H12 | 174.2° | 175.2° |
| O22 | C20 | N21 | H13 | 175.2° | 174.3° |
| C20 | N21 | C23 | H13 | 180.0° | 179.9° |
| C20 | N21 | C23 | C24 | 45.5° | 24.7° |
| C20 | N21 | C23 | C25 | 135.0° | 155.3° |
| N21 | C20 | N19 | H12 | 4.9° | 4.7° |
| N21 | C23 | C24 | C25 | 179.5° | 180.0° |
| N21 | C23 | C24 | C26 | 179.5° | 180.0° |
| N21 | C23 | C25 | F28 | 0.9° | 0.0° |
| N21 | C23 | C25 | C27 | 179.6° | 180.0° |
| N21 | C23 | C24 | H6 | 0.5° | 0.3° |
| F33 | C30 | C26 | C24 | 77.7° | 150.0° |
| F33 | C30 | F31 | C26 | 117.8° | 120.0° |
| F33 | C30 | F31 | F32 | 118.4° | 120.0° |
| F33 | C30 | C26 | F32 | 116.5° | 120.1° |
| F33 | C30 | C26 | C29 | 98.5° | 30.1° |
| C23 | C24 | C26 | H6 | 180.0° | 179.7° |
| C23 | C24 | C26 | C30 | 176.4° | 180.0° |
| C23 | C24 | C26 | C29 | 0.2° | 0.0° |
| C24 | C23 | C25 | F28 | 179.6° | 180.0° |
| C24 | C23 | C25 | C27 | 0.0° | 0.0° |
| C24 | C23 | N21 | H13 | 134.6° | 155.3° |
| C26 | C24 | C23 | C25 | 0.9° | 0.0° |
| C24 | C26 | C30 | F31 | 42.0° | 30.0° |
| C24 | C26 | C30 | C29 | 176.2° | 180.0° |
| C24 | C26 | C30 | F32 | 165.8° | 90.0° |
| C24 | C26 | C29 | C27 | 2.1° | 0.1° |
| C24 | C26 | C29 | H14 | 177.9° | 179.9° |
| C23 | C25 | F28 | C27 | 179.6° | 180.0° |
| C23 | C25 | C27 | C29 | 1.9° | 0.0° |
| C25 | C23 | C24 | H6 | 179.1° | 179.7° |
| C23 | C25 | C27 | H7 | 178.0° | 180.0° |
| C25 | C23 | N21 | H13 | 45.0° | 24.8° |
| F31 | C30 | C26 | F32 | 123.8° | 120.0° |
| F31 | C30 | C26 | C29 | 141.8° | 150.0° |
| C30 | C26 | C29 | C27 | 178.2° | 180.0° |
| C30 | C26 | C24 | H6 | 3.6° | 0.3° |
| C30 | C26 | C29 | H14 | 1.7° | 0.0° |
| F32 | C30 | C26 | C29 | 18.0° | 90.0° |
| C26 | C29 | C27 | C25 | 3.0° | 0.0° |
| C26 | C29 | C27 | H14 | 180.0° | 180.0° |
| C29 | C26 | C24 | H6 | 179.8° | 179.7° |
| C26 | C29 | C27 | H7 | 177.0° | 180.0° |
| F28 | C25 | C27 | C29 | 177.6° | 180.0° |
| F28 | C25 | C27 | H7 | 2.4° | 0.0° |
| C25 | C27 | C29 | H7 | 180.0° | 180.0° |
| C25 | C27 | C29 | H14 | 177.0° | 179.9° |
| H2 | C10 | C16 | H5 | 0.5° | 0.0° |
| H3 | C11 | C17 | H11 | 2.1° | 0.0° |
| H4 | C12 | C6 | H8 | 4.1° | 0.0° |
| H7 | C27 | C29 | H14 | 3.0° | 0.0° |
