PRD_000563
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.31Å | 1.43Å | Aromatic |
| N1 | C1 | sing | 1.37Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| S1 | C11 | sing | 1.81Å | 1.82Å | |
| S1 | C10 | sing | 1.81Å | 1.81Å | |
| C2 | C3 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C2 | sing | 1.34Å | 1.31Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | C13 | sing | 1.46Å | 1.45Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O4 | C27 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.48Å | 1.54Å | |
| C8 | N3 | sing | 1.35Å | 1.32Å | |
| C9 | N3 | sing | 1.47Å | 1.47Å | |
| C9 | C12 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | N4 | sing | 1.35Å | 1.33Å | |
| C13 | C21 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C16 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C17 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | O3 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.45Å | |
| C23 | C27 | sing | 1.51Å | 1.48Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.47Å | |
| C24 | C25 | sing | 1.47Å | 1.55Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | trip | 1.17Å | 1.21Å | |
| C26 | H26 | sing | 1.05Å | 1.06Å | |
| C27 | N6 | sing | 1.35Å | 1.76Å | |
| N5 | C29 | sing | 1.47Å | 1.47Å | |
| O5 | C28 | sing | 1.43Å | 1.43Å | |
| N6 | C33 | sing | 1.46Å | 1.44Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | C28 | sing | 1.53Å | 1.51Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | N5 | sing | 1.47Å | 1.46Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | O5 | sing | 1.43Å | 1.43Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | N5 | sing | 1.47Å | 1.47Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N1 | 106.8° | 109.7° |
| C1 | N2 | C2 | 108.8° | 109.8° |
| N2 | C1 | C8 | 116.1° | 125.1° |
| C1 | N1 | C7 | 108.5° | 107.1° |
| C1 | N1 | HN1 | 125.8° | 126.4° |
| N1 | C1 | C8 | 137.0° | 125.2° |
| C7 | N1 | HN1 | 125.7° | 126.5° |
| N1 | C7 | C2 | 107.0° | 106.2° |
| N1 | C7 | C6 | 134.5° | 134.0° |
| O1 | C8 | C1 | 118.8° | 120.0° |
| O1 | C8 | N3 | 127.2° | 120.0° |
| C11 | S1 | C10 | 96.6° | 103.0° |
| S1 | C11 | H11 | 109.5° | 109.5° |
| S1 | C11 | H11A | 109.4° | 109.4° |
| S1 | C11 | H11B | 109.4° | 109.5° |
| S1 | C10 | C9 | 113.0° | 109.5° |
| S1 | C10 | H10 | 108.3° | 109.5° |
| S1 | C10 | H10A | 108.3° | 109.5° |
| C3 | C2 | N2 | 128.1° | 133.4° |
| C2 | C3 | C4 | 119.2° | 119.9° |
| C2 | C3 | H3 | 120.4° | 120.1° |
| C3 | C2 | C7 | 123.1° | 119.3° |
| N2 | C2 | C7 | 108.8° | 107.3° |
| C4 | C3 | H3 | 120.4° | 120.1° |
| C3 | C4 | H4 | 120.5° | 119.6° |
| C3 | C4 | C5 | 119.0° | 120.7° |
| HN3 | N3 | C8 | 117.5° | 120.0° |
| HN3 | N3 | C9 | 117.5° | 120.0° |
| HO3 | O3 | C21 | 109.5° | 114.0° |
| H4 | C4 | C5 | 120.5° | 119.7° |
| C13 | N4 | HN4 | 119.2° | 120.0° |
| C13 | N4 | C12 | 121.6° | 120.0° |
| N4 | C13 | C21 | 113.4° | 109.5° |
| N4 | C13 | C14 | 114.7° | 109.5° |
| N4 | C13 | H13 | 105.0° | 109.5° |
| HN4 | N4 | C12 | 119.2° | 120.0° |
| O4 | C27 | C23 | 114.3° | 120.0° |
| O4 | C27 | N6 | 138.5° | 120.0° |
| C4 | C5 | H5 | 119.1° | 119.7° |
| C4 | C5 | C6 | 121.9° | 120.6° |
| H5 | C5 | C6 | 119.0° | 119.7° |
| C5 | C6 | H6 | 120.8° | 120.1° |
| C5 | C6 | C7 | 118.4° | 119.7° |
| H6 | C6 | C7 | 120.8° | 120.2° |
| C2 | C7 | C6 | 118.4° | 119.8° |
| C1 | C8 | N3 | 114.0° | 120.0° |
| C8 | N3 | C9 | 125.1° | 120.0° |
| N3 | C9 | C12 | 111.1° | 109.5° |
| N3 | C9 | H9 | 108.0° | 109.4° |
| N3 | C9 | C10 | 111.1° | 109.4° |
| C12 | C9 | H9 | 107.4° | 109.5° |
| C12 | C9 | C10 | 111.6° | 109.5° |
| C9 | C12 | O2 | 121.2° | 120.0° |
| C9 | C12 | N4 | 118.0° | 120.0° |
| H9 | C9 | C10 | 107.5° | 109.5° |
| C9 | C10 | H10 | 108.3° | 109.5° |
| C9 | C10 | H10A | 108.3° | 109.5° |
| H10 | C10 | H10A | 110.6° | 109.4° |
| H11 | C11 | H11A | 109.4° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| O2 | C12 | N4 | 120.8° | 120.0° |
| C21 | C13 | C14 | 115.4° | 109.4° |
| C21 | C13 | H13 | 104.0° | 109.4° |
| C13 | C21 | O3 | 112.0° | 109.5° |
| C13 | C21 | C22 | 114.4° | 109.5° |
| C13 | C21 | H21 | 104.6° | 109.5° |
| C14 | C13 | H13 | 102.3° | 109.5° |
| C13 | C14 | H14 | 108.2° | 109.5° |
| C13 | C14 | H14A | 108.2° | 109.5° |
| C13 | C14 | C15 | 113.4° | 109.4° |
| H14 | C14 | H14A | 110.8° | 109.5° |
| H14 | C14 | C15 | 108.2° | 109.4° |
| H14A | C14 | C15 | 108.2° | 109.5° |
| C14 | C15 | C17 | 113.8° | 109.5° |
| C14 | C15 | C16 | 116.7° | 109.4° |
| C14 | C15 | H15 | 100.3° | 109.5° |
| C17 | C15 | C16 | 108.0° | 109.4° |
| C17 | C15 | H15 | 110.4° | 109.5° |
| C15 | C17 | H17 | 110.0° | 109.5° |
| C15 | C17 | H17A | 110.0° | 109.5° |
| C15 | C17 | C19 | 107.9° | 109.5° |
| C16 | C15 | H15 | 107.0° | 109.5° |
| C15 | C16 | H16 | 109.4° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | C18 | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | C18 | 109.5° | 109.5° |
| H16A | C16 | C18 | 109.5° | 109.5° |
| H17 | C17 | H17A | 108.9° | 109.4° |
| H17 | C17 | C19 | 110.0° | 109.4° |
| H17A | C17 | C19 | 110.0° | 109.5° |
| C16 | C18 | C20 | 112.0° | 109.5° |
| C16 | C18 | H18 | 108.6° | 109.5° |
| C16 | C18 | H18A | 108.6° | 109.5° |
| C20 | C18 | H18 | 108.6° | 109.5° |
| C20 | C18 | H18A | 108.6° | 109.5° |
| C18 | C20 | C19 | 110.6° | 109.4° |
| C18 | C20 | H20 | 109.1° | 109.5° |
| C18 | C20 | H20A | 109.1° | 109.5° |
| H18 | C18 | H18A | 110.3° | 109.4° |
| C17 | C19 | C20 | 111.0° | 109.4° |
| C17 | C19 | H19 | 109.0° | 109.5° |
| C17 | C19 | H19A | 109.0° | 109.4° |
| C20 | C19 | H19 | 109.0° | 109.5° |
| C20 | C19 | H19A | 109.0° | 109.5° |
| C19 | C20 | H20 | 109.1° | 109.5° |
| C19 | C20 | H20A | 109.1° | 109.4° |
| H19 | C19 | H19A | 110.0° | 109.5° |
| H20 | C20 | H20A | 109.9° | 109.5° |
| O3 | C21 | C22 | 111.1° | 109.5° |
| O3 | C21 | H21 | 108.5° | 109.4° |
| C22 | C21 | H21 | 105.7° | 109.4° |
| C21 | C22 | H22 | 103.5° | 109.5° |
| C21 | C22 | H22A | 103.5° | 109.4° |
| C21 | C22 | C23 | 128.6° | 109.5° |
| H22 | C22 | H22A | 114.7° | 109.5° |
| H22 | C22 | C23 | 103.5° | 109.5° |
| H22A | C22 | C23 | 103.5° | 109.4° |
| C22 | C23 | C27 | 119.1° | 109.5° |
| C22 | C23 | H23 | 82.9° | 109.5° |
| C22 | C23 | C24 | 121.7° | 109.5° |
| C27 | C23 | H23 | 109.1° | 109.5° |
| C27 | C23 | C24 | 119.0° | 109.4° |
| C23 | C27 | N6 | 86.3° | 120.0° |
| H23 | C23 | C24 | 83.5° | 109.5° |
| C23 | C24 | C25 | 110.9° | 109.5° |
| C23 | C24 | H24 | 109.0° | 109.4° |
| C23 | C24 | H24A | 109.0° | 109.5° |
| C25 | C24 | H24 | 109.0° | 109.5° |
| C25 | C24 | H24A | 109.0° | 109.5° |
| C24 | C25 | C26 | 147.5° | 180.0° |
| H24 | C24 | H24A | 110.0° | 109.4° |
| C25 | C26 | H26 | 180.0° | 180.0° |
| C27 | N6 | C33 | 91.3° | 120.0° |
| C27 | N6 | HN6 | 134.3° | 120.0° |
| N5 | C29 | C28 | 112.1° | 109.3° |
| N5 | C29 | H29 | 108.6° | 109.5° |
| N5 | C29 | H29A | 108.6° | 109.5° |
| C29 | N5 | C30 | 114.3° | 110.7° |
| C29 | N5 | C32 | 112.1° | 111.0° |
| O5 | C28 | H28 | 109.8° | 109.5° |
| O5 | C28 | H28A | 109.8° | 109.5° |
| O5 | C28 | C29 | 108.4° | 109.2° |
| C28 | O5 | C31 | 112.8° | 113.7° |
| C33 | N6 | HN6 | 134.4° | 120.1° |
| N6 | C33 | C32 | 108.3° | 109.4° |
| N6 | C33 | H33 | 109.9° | 109.5° |
| N6 | C33 | H33A | 109.9° | 109.5° |
| H28 | C28 | H28A | 109.1° | 109.5° |
| H28 | C28 | C29 | 109.8° | 109.5° |
| H28A | C28 | C29 | 109.8° | 109.6° |
| C28 | C29 | H29 | 108.6° | 109.5° |
| C28 | C29 | H29A | 108.6° | 109.5° |
| H29 | C29 | H29A | 110.3° | 109.6° |
| N5 | C30 | C31 | 112.3° | 109.3° |
| N5 | C30 | H30 | 108.5° | 109.5° |
| N5 | C30 | H30A | 108.6° | 109.5° |
| C30 | N5 | C32 | 114.9° | 111.0° |
| C31 | C30 | H30 | 108.5° | 109.5° |
| C31 | C30 | H30A | 108.5° | 109.5° |
| C30 | C31 | O5 | 118.0° | 109.3° |
| C30 | C31 | H31 | 106.7° | 109.5° |
| C30 | C31 | H31A | 106.7° | 109.6° |
| H30 | C30 | H30A | 110.4° | 109.5° |
| O5 | C31 | H31 | 106.7° | 109.5° |
| O5 | C31 | H31A | 106.7° | 109.5° |
| H31 | C31 | H31A | 112.1° | 109.5° |
| N5 | C32 | C33 | 106.1° | 109.4° |
| N5 | C32 | H32 | 110.6° | 109.5° |
| N5 | C32 | H32A | 110.6° | 109.5° |
| C33 | C32 | H32 | 110.6° | 109.5° |
| C33 | C32 | H32A | 110.6° | 109.5° |
| C32 | C33 | H33 | 109.9° | 109.5° |
| C32 | C33 | H33A | 109.9° | 109.4° |
| H32 | C32 | H32A | 108.3° | 109.5° |
| H33 | C33 | H33A | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N1 | C8 | 179.8° | 179.7° |
| N2 | C1 | N1 | C7 | 1.7° | 0.1° |
| N2 | C1 | N1 | HN1 | 178.3° | 180.0° |
| N2 | C1 | C8 | O1 | 179.2° | 180.0° |
| C1 | N2 | C2 | C3 | 179.6° | 180.0° |
| C1 | N2 | C2 | C7 | 1.2° | 0.0° |
| N2 | C1 | C8 | N3 | 2.2° | 0.1° |
| C1 | N1 | C7 | HN1 | 180.0° | 179.9° |
| N1 | C1 | C8 | O1 | 1.1° | 0.4° |
| N1 | C1 | N2 | C2 | 0.3° | 0.0° |
| C1 | N1 | C7 | C2 | 2.4° | 0.0° |
| C1 | N1 | C7 | C6 | 179.2° | 180.0° |
| N1 | C1 | C8 | N3 | 177.6° | 179.7° |
| N1 | C7 | C2 | C3 | 178.6° | 180.0° |
| N1 | C7 | C2 | N2 | 2.2° | 0.0° |
| N1 | C7 | C6 | C5 | 177.9° | 180.0° |
| N1 | C7 | C6 | H6 | 2.1° | 0.0° |
| N1 | C7 | C2 | C6 | 177.3° | 180.0° |
| C7 | N1 | C1 | C8 | 178.1° | 179.7° |
| HN1 | N1 | C7 | C2 | 177.6° | 180.0° |
| HN1 | N1 | C7 | C6 | 0.9° | 0.1° |
| HN1 | N1 | C1 | C8 | 1.9° | 0.3° |
| O1 | C8 | N3 | HN3 | 179.5° | 180.0° |
| O1 | C8 | C1 | N3 | 178.7° | 179.9° |
| O1 | C8 | N3 | C9 | 0.5° | 0.1° |
| C11 | S1 | C10 | C9 | 61.3° | 180.0° |
| C11 | S1 | C10 | H10 | 58.7° | 60.0° |
| C11 | S1 | C10 | H10A | 178.7° | 60.0° |
| S1 | C11 | H11 | H11A | 120.0° | 120.0° |
| S1 | C11 | H11 | H11B | 120.0° | 120.1° |
| S1 | C11 | H11A | H11B | 120.0° | 120.0° |
| S1 | C10 | C9 | N3 | 128.8° | 60.0° |
| S1 | C10 | C9 | C12 | 106.6° | 180.0° |
| S1 | C10 | C9 | H9 | 10.9° | 59.9° |
| S1 | C10 | C9 | H10 | 120.0° | 120.0° |
| S1 | C10 | C9 | H10A | 120.0° | 120.1° |
| S1 | C10 | H10 | H10A | 118.6° | 120.0° |
| C10 | S1 | C11 | H11 | 180.0° | 180.0° |
| C10 | S1 | C11 | H11A | 60.0° | 60.0° |
| C10 | S1 | C11 | H11B | 60.0° | 60.0° |
| C3 | C2 | N2 | C7 | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C7 | C6 | 1.2° | 0.0° |
| N2 | C2 | C3 | C4 | 179.9° | 180.0° |
| N2 | C2 | C3 | H3 | 0.1° | 0.1° |
| N2 | C2 | C7 | C6 | 179.6° | 180.0° |
| C2 | N2 | C1 | C8 | 179.5° | 179.7° |
| C3 | C4 | H4 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | C7 | 0.8° | 0.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| H3 | C3 | C4 | C5 | 179.3° | 179.9° |
| H3 | C3 | C2 | C7 | 179.2° | 180.0° |
| HN3 | N3 | C8 | C1 | 0.9° | 0.1° |
| HN3 | N3 | C8 | C9 | 180.0° | 180.0° |
| HN3 | N3 | C9 | C12 | 57.3° | 25.0° |
| HN3 | N3 | C9 | H9 | 174.8° | 145.0° |
| HN3 | N3 | C9 | C10 | 67.6° | 95.0° |
| HO3 | O3 | C21 | C13 | 180.0° | 60.0° |
| HO3 | O3 | C21 | C22 | 50.7° | 60.0° |
| HO3 | O3 | C21 | H21 | 65.1° | 180.0° |
| H4 | C4 | C5 | H5 | 1.0° | 0.1° |
| H4 | C4 | C5 | C6 | 179.0° | 180.0° |
| C13 | N4 | HN4 | C12 | 180.0° | 180.0° |
| C13 | N4 | C12 | C9 | 178.8° | 180.0° |
| C13 | N4 | C12 | O2 | 1.0° | 0.0° |
| N4 | C13 | C21 | C14 | 135.3° | 120.0° |
| N4 | C13 | C21 | H13 | 113.5° | 120.0° |
| N4 | C13 | C14 | H13 | 113.1° | 120.1° |
| N4 | C13 | C14 | H14 | 82.7° | 55.0° |
| N4 | C13 | C14 | H14A | 157.3° | 175.0° |
| N4 | C13 | C14 | C15 | 37.3° | 65.0° |
| N4 | C13 | C21 | O3 | 94.9° | 65.0° |
| N4 | C13 | C21 | C22 | 137.6° | 175.0° |
| N4 | C13 | C21 | H21 | 22.4° | 55.0° |
| HN4 | N4 | C12 | C9 | 1.2° | 0.0° |
| HN4 | N4 | C12 | O2 | 179.0° | 180.0° |
| HN4 | N4 | C13 | C21 | 73.6° | 25.0° |
| HN4 | N4 | C13 | C14 | 62.0° | 95.0° |
| HN4 | N4 | C13 | H13 | 173.5° | 145.0° |
| O4 | C27 | C23 | C22 | 102.1° | 0.0° |
| O4 | C27 | C23 | N6 | 142.6° | 180.0° |
| O4 | C27 | C23 | H23 | 165.4° | 120.0° |
| O4 | C27 | C23 | C24 | 72.3° | 120.0° |
| O4 | C27 | N6 | C33 | 66.0° | 0.0° |
| O4 | C27 | N6 | HN6 | 114.0° | 180.0° |
| C4 | C5 | H5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.6° | 179.9° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| H5 | C5 | C6 | H6 | 1.5° | 0.1° |
| H5 | C5 | C6 | C7 | 178.6° | 180.0° |
| C5 | C6 | H6 | C7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.4° | 0.0° |
| H6 | C6 | C7 | C2 | 178.5° | 179.9° |
| C1 | C8 | N3 | C9 | 179.1° | 180.0° |
| C8 | N3 | C9 | C12 | 122.7° | 155.0° |
| C8 | N3 | C9 | H9 | 5.1° | 34.9° |
| C8 | N3 | C9 | C10 | 112.4° | 85.0° |
| N3 | C9 | C12 | H9 | 117.9° | 120.0° |
| N3 | C9 | C12 | C10 | 124.6° | 120.0° |
| N3 | C9 | H9 | C10 | 119.9° | 119.9° |
| N3 | C9 | C10 | H10 | 111.2° | 180.0° |
| N3 | C9 | C10 | H10A | 8.8° | 60.1° |
| N3 | C9 | C12 | O2 | 107.8° | 0.0° |
| N3 | C9 | C12 | N4 | 69.9° | 180.0° |
| C12 | C9 | H9 | C10 | 120.2° | 120.0° |
| C12 | C9 | C10 | H10 | 13.4° | 60.0° |
| C12 | C9 | C10 | H10A | 133.4° | 59.9° |
| C9 | C12 | O2 | N4 | 177.7° | 180.0° |
| H9 | C9 | C10 | H10 | 130.9° | 60.0° |
| H9 | C9 | C10 | H10A | 109.1° | 180.0° |
| H9 | C9 | C12 | O2 | 134.3° | 120.0° |
| H9 | C9 | C12 | N4 | 47.9° | 60.0° |
| C9 | C10 | H10 | H10A | 118.6° | 120.0° |
| C10 | C9 | C12 | O2 | 16.8° | 120.0° |
| C10 | C9 | C12 | N4 | 165.5° | 60.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| C12 | N4 | C13 | C21 | 106.4° | 155.0° |
| C12 | N4 | C13 | C14 | 118.0° | 85.0° |
| C12 | N4 | C13 | H13 | 6.5° | 35.0° |
| C21 | C13 | C14 | H13 | 112.2° | 119.9° |
| C21 | C13 | C14 | H14 | 52.0° | 65.0° |
| C21 | C13 | C14 | H14A | 68.0° | 55.0° |
| C21 | C13 | C14 | C15 | 172.0° | 175.0° |
| C13 | C21 | O3 | C22 | 129.3° | 120.1° |
| C13 | C21 | O3 | H21 | 115.0° | 120.0° |
| C13 | C21 | C22 | H21 | 114.6° | 120.0° |
| C13 | C21 | C22 | H22 | 25.0° | 55.0° |
| C13 | C21 | C22 | H22A | 145.0° | 65.0° |
| C13 | C21 | C22 | C23 | 95.0° | 175.0° |
| C13 | C14 | H14 | H14A | 118.4° | 120.0° |
| C13 | C14 | H14 | C15 | 123.3° | 120.0° |
| C13 | C14 | H14A | C15 | 123.2° | 120.0° |
| C13 | C14 | C15 | C17 | 148.2° | 175.0° |
| C13 | C14 | C15 | C16 | 84.9° | 65.0° |
| C13 | C14 | C15 | H15 | 30.2° | 54.9° |
| C14 | C13 | C21 | O3 | 40.4° | 55.0° |
| C14 | C13 | C21 | C22 | 87.1° | 65.0° |
| C14 | C13 | C21 | H21 | 157.7° | 175.0° |
| H13 | C13 | C14 | H14 | 164.2° | 175.0° |
| H13 | C13 | C14 | H14A | 44.2° | 64.9° |
| H13 | C13 | C14 | C15 | 75.8° | 55.1° |
| H13 | C13 | C21 | O3 | 151.7° | 175.0° |
| H13 | C13 | C21 | C22 | 24.1° | 54.9° |
| H13 | C13 | C21 | H21 | 91.0° | 65.1° |
| H14 | C14 | H14A | C15 | 118.4° | 120.0° |
| H14 | C14 | C15 | C17 | 28.1° | 55.0° |
| H14 | C14 | C15 | C16 | 155.1° | 175.0° |
| H14 | C14 | C15 | H15 | 89.8° | 65.0° |
| H14A | C14 | C15 | C17 | 91.9° | 65.0° |
| H14A | C14 | C15 | C16 | 35.1° | 54.9° |
| H14A | C14 | C15 | H15 | 150.2° | 174.9° |
| C14 | C15 | C17 | C16 | 131.3° | 119.9° |
| C14 | C15 | C17 | H15 | 111.9° | 120.0° |
| C14 | C15 | C16 | H15 | 111.3° | 120.0° |
| C14 | C15 | C16 | H16 | 72.1° | 60.0° |
| C14 | C15 | C16 | H16A | 47.9° | 60.0° |
| C14 | C15 | C17 | H17 | 44.3° | 60.1° |
| C14 | C15 | C17 | H17A | 75.7° | 60.0° |
| C14 | C15 | C16 | C18 | 167.9° | 180.0° |
| C14 | C15 | C17 | C19 | 164.3° | 180.0° |
| C17 | C15 | C16 | H15 | 119.0° | 120.1° |
| C17 | C15 | C16 | H16 | 57.6° | 60.0° |
| C17 | C15 | C16 | H16A | 177.7° | 180.0° |
| C15 | C17 | H17 | H17A | 120.6° | 120.1° |
| C15 | C17 | H17 | C19 | 118.7° | 120.0° |
| C15 | C17 | H17A | C19 | 118.8° | 120.0° |
| C17 | C15 | C16 | C18 | 62.4° | 60.0° |
| C15 | C17 | C19 | C20 | 61.1° | 60.1° |
| C15 | C17 | C19 | H19 | 58.9° | 60.0° |
| C15 | C17 | C19 | H19A | 178.9° | 180.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | C18 | 120.0° | 120.0° |
| C15 | C16 | H16A | C18 | 120.0° | 120.0° |
| C16 | C15 | C17 | H17 | 175.7° | 180.0° |
| C16 | C15 | C17 | H17A | 55.7° | 60.0° |
| C15 | C16 | C18 | C20 | 57.0° | 60.0° |
| C15 | C16 | C18 | H18 | 177.0° | 179.9° |
| C15 | C16 | C18 | H18A | 63.0° | 60.0° |
| C16 | C15 | C17 | C19 | 64.3° | 60.1° |
| H15 | C15 | C16 | H16 | 176.6° | 180.0° |
| H15 | C15 | C16 | H16A | 63.4° | 60.0° |
| H15 | C15 | C17 | H17 | 67.6° | 60.0° |
| H15 | C15 | C17 | H17A | 172.5° | NaN° |
| H15 | C15 | C16 | C18 | 56.6° | 60.0° |
| H15 | C15 | C17 | C19 | 52.4° | 60.0° |
| H16 | C16 | H16A | C18 | 120.0° | 120.0° |
| H16 | C16 | C18 | C20 | 63.0° | 60.0° |
| H16 | C16 | C18 | H18 | 57.0° | 60.0° |
| H16 | C16 | C18 | H18A | 177.0° | 179.9° |
| H16A | C16 | C18 | C20 | 177.0° | 180.0° |
| H16A | C16 | C18 | H18 | 63.0° | 59.9° |
| H16A | C16 | C18 | H18A | 57.0° | 60.0° |
| H17 | C17 | H17A | C19 | 120.6° | 119.9° |
| H17 | C17 | C19 | C20 | 178.9° | 180.0° |
| H17 | C17 | C19 | H19 | 61.1° | 60.0° |
| H17 | C17 | C19 | H19A | 58.9° | 60.0° |
| H17A | C17 | C19 | C20 | 58.9° | 60.0° |
| H17A | C17 | C19 | H19 | 178.9° | 179.9° |
| H17A | C17 | C19 | H19A | 61.1° | 59.9° |
| C16 | C18 | C20 | H18 | 120.0° | 120.0° |
| C16 | C18 | C20 | H18A | 120.0° | 120.1° |
| C16 | C18 | H18 | H18A | 118.9° | 120.0° |
| C16 | C18 | C20 | C19 | 52.8° | 60.0° |
| C16 | C18 | C20 | H20 | 67.2° | 60.0° |
| C16 | C18 | C20 | H20A | 172.8° | 180.0° |
| C20 | C18 | H18 | H18A | 119.0° | 120.0° |
| C18 | C20 | C19 | C17 | 55.1° | 60.0° |
| C18 | C20 | C19 | H20 | 120.0° | 120.0° |
| C18 | C20 | C19 | H20A | 120.0° | 120.0° |
| C18 | C20 | C19 | H19 | 64.9° | 60.0° |
| C18 | C20 | C19 | H19A | 175.1° | 179.9° |
| C18 | C20 | H20 | H20A | 119.5° | 120.0° |
| H18 | C18 | C20 | C19 | 172.8° | 179.9° |
| H18 | C18 | C20 | H20 | 52.8° | 60.1° |
| H18 | C18 | C20 | H20A | 67.2° | 60.0° |
| H18A | C18 | C20 | C19 | 67.2° | 60.0° |
| H18A | C18 | C20 | H20 | 172.8° | 180.0° |
| H18A | C18 | C20 | H20A | 52.8° | 59.9° |
| C17 | C19 | C20 | H19 | 120.0° | 120.0° |
| C17 | C19 | C20 | H19A | 120.0° | 119.9° |
| C17 | C19 | H19 | H19A | 119.4° | 119.9° |
| C17 | C19 | C20 | H20 | 64.9° | 60.0° |
| C17 | C19 | C20 | H20A | 175.1° | 180.0° |
| C20 | C19 | H19 | H19A | 119.4° | 120.1° |
| C19 | C20 | H20 | H20A | 119.6° | 120.0° |
| H19 | C19 | C20 | H20 | 175.1° | 180.0° |
| H19 | C19 | C20 | H20A | 55.1° | 60.0° |
| H19A | C19 | C20 | H20 | 55.1° | 59.9° |
| H19A | C19 | C20 | H20A | 64.9° | 60.1° |
| O3 | C21 | C22 | H21 | 117.5° | 119.9° |
| O3 | C21 | C22 | H22 | 103.0° | 175.0° |
| O3 | C21 | C22 | H22A | 17.0° | 55.0° |
| O3 | C21 | C22 | C23 | 137.0° | 64.9° |
| C21 | C22 | H22 | H22A | 112.0° | 120.0° |
| C21 | C22 | H22 | C23 | 135.9° | 120.1° |
| C21 | C22 | H22A | C23 | 135.9° | 120.0° |
| C21 | C22 | C23 | C27 | 143.2° | 175.0° |
| C21 | C22 | C23 | H23 | 108.8° | 54.9° |
| C21 | C22 | C23 | C24 | 31.0° | 65.1° |
| H21 | C21 | C22 | H22 | 139.5° | 65.0° |
| H21 | C21 | C22 | H22A | 100.4° | 175.0° |
| H21 | C21 | C22 | C23 | 19.6° | 55.0° |
| H22 | C22 | H22A | C23 | 112.1° | 120.0° |
| H22 | C22 | C23 | C27 | 23.2° | 65.0° |
| H22 | C22 | C23 | H23 | 131.2° | 175.0° |
| H22 | C22 | C23 | C24 | 151.0° | 55.0° |
| H22A | C22 | C23 | C27 | 96.8° | 55.0° |
| H22A | C22 | C23 | H23 | 11.2° | 65.0° |
| H22A | C22 | C23 | C24 | 89.0° | 175.0° |
| C22 | C23 | C27 | H23 | 92.5° | 120.0° |
| C22 | C23 | C27 | C24 | 174.4° | 120.0° |
| C22 | C23 | H23 | C24 | 123.2° | 120.0° |
| C22 | C23 | C24 | C25 | 93.4° | 175.0° |
| C22 | C23 | C24 | H24 | 26.6° | 55.0° |
| C22 | C23 | C24 | H24A | 146.6° | 65.0° |
| C22 | C23 | C27 | N6 | 40.5° | 180.0° |
| C27 | C23 | H23 | C24 | 118.5° | 119.9° |
| C27 | C23 | C24 | C25 | 92.4° | 65.0° |
| C27 | C23 | C24 | H24 | 147.6° | 175.0° |
| C27 | C23 | C24 | H24A | 27.6° | 55.0° |
| C23 | C27 | N6 | C33 | 170.5° | 180.0° |
| C23 | C27 | N6 | HN6 | 9.4° | 0.0° |
| H23 | C23 | C24 | C25 | 15.9° | 55.0° |
| H23 | C23 | C24 | H24 | 104.1° | 65.0° |
| H23 | C23 | C24 | H24A | 135.9° | 175.0° |
| H23 | C23 | C27 | N6 | 51.9° | 60.0° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 120.0° | 120.1° |
| C23 | C24 | H24 | H24A | 119.4° | 120.0° |
| C23 | C24 | C25 | C26 | 51.9° | 21.1° |
| C24 | C23 | C27 | N6 | 145.1° | 60.0° |
| C25 | C24 | H24 | H24A | 119.4° | 120.0° |
| C24 | C25 | C26 | H26 | 94.0° | 156.5° |
| H24 | C24 | C25 | C26 | 68.1° | 141.1° |
| H24A | C24 | C25 | C26 | 171.9° | 98.9° |
| C27 | N6 | C33 | HN6 | 180.0° | 180.0° |
| C27 | N6 | C33 | C32 | 66.7° | 180.0° |
| C27 | N6 | C33 | H33 | 53.3° | 60.0° |
| C27 | N6 | C33 | H33A | 173.3° | 60.1° |
| N5 | C29 | C28 | O5 | 60.6° | 56.8° |
| N5 | C29 | C28 | H28 | 59.4° | 63.1° |
| N5 | C29 | C28 | H28A | 179.4° | 176.8° |
| N5 | C29 | C28 | H29 | 120.0° | 120.0° |
| N5 | C29 | C28 | H29A | 120.0° | 119.9° |
| N5 | C29 | H29 | H29A | 119.0° | 120.1° |
| C29 | N5 | C30 | C32 | 131.6° | 123.8° |
| C29 | N5 | C30 | C31 | 38.5° | 58.6° |
| C29 | N5 | C30 | H30 | 158.5° | 178.6° |
| C29 | N5 | C30 | H30A | 81.5° | 61.4° |
| C29 | N5 | C32 | C33 | 10.7° | 170.0° |
| C29 | N5 | C32 | H32 | 109.3° | 50.0° |
| C29 | N5 | C32 | H32A | 130.7° | 70.0° |
| O5 | C28 | H28 | H28A | 120.4° | 120.1° |
| O5 | C28 | H28 | C29 | 119.1° | 119.8° |
| O5 | C28 | H28A | C29 | 119.1° | 119.8° |
| O5 | C28 | C29 | H29 | 59.4° | 63.1° |
| O5 | C28 | C29 | H29A | 179.4° | 176.8° |
| C28 | O5 | C31 | C30 | 47.2° | 58.6° |
| C28 | O5 | C31 | H31 | 72.8° | 178.6° |
| C28 | O5 | C31 | H31A | 167.2° | 61.4° |
| N6 | C33 | C32 | N5 | 156.6° | 180.0° |
| N6 | C33 | C32 | H33 | 120.0° | 120.0° |
| N6 | C33 | C32 | H33A | 120.0° | 120.0° |
| N6 | C33 | C32 | H32 | 83.4° | 60.1° |
| N6 | C33 | C32 | H32A | 36.6° | 60.0° |
| N6 | C33 | H33 | H33A | 120.5° | 120.0° |
| HN6 | N6 | C33 | C32 | 113.3° | 0.0° |
| HN6 | N6 | C33 | H33 | 126.7° | 120.0° |
| HN6 | N6 | C33 | H33A | 6.7° | 119.9° |
| H28 | C28 | H28A | C29 | 120.5° | 120.1° |
| H28 | C28 | C29 | H29 | 179.4° | 176.9° |
| H28 | C28 | C29 | H29A | 60.6° | 56.8° |
| H28 | C28 | O5 | C31 | 63.0° | 61.3° |
| H28A | C28 | C29 | H29 | 60.6° | 56.8° |
| H28A | C28 | C29 | H29A | 59.4° | 63.3° |
| H28A | C28 | O5 | C31 | 177.0° | 178.6° |
| C28 | C29 | H29 | H29A | 118.9° | 120.1° |
| C28 | C29 | N5 | C30 | 52.5° | 58.6° |
| C29 | C28 | O5 | C31 | 57.0° | 58.6° |
| C28 | C29 | N5 | C32 | 174.6° | 177.6° |
| H29 | C29 | N5 | C30 | 67.5° | 61.3° |
| H29 | C29 | N5 | C32 | 65.4° | 62.5° |
| H29A | C29 | N5 | C30 | 172.5° | 178.5° |
| H29A | C29 | N5 | C32 | 54.6° | 57.7° |
| N5 | C30 | C31 | H30 | 120.0° | 120.0° |
| N5 | C30 | C31 | H30A | 120.0° | 120.0° |
| N5 | C30 | H30 | H30A | 118.9° | 120.1° |
| N5 | C30 | C31 | O5 | 36.3° | 56.8° |
| N5 | C30 | C31 | H31 | 83.7° | 176.8° |
| N5 | C30 | C31 | H31A | 156.3° | 63.1° |
| C30 | N5 | C32 | C33 | 143.3° | 66.4° |
| C30 | N5 | C32 | H32 | 23.3° | 173.7° |
| C30 | N5 | C32 | H32A | 96.7° | 53.6° |
| C31 | C30 | H30 | H30A | 118.8° | 120.1° |
| C30 | C31 | O5 | H31 | 120.0° | 120.0° |
| C30 | C31 | O5 | H31A | 120.0° | 120.0° |
| C30 | C31 | H31 | H31A | 116.4° | 120.2° |
| C31 | C30 | N5 | C32 | 170.1° | 177.6° |
| H30 | C30 | C31 | O5 | 156.3° | 176.8° |
| H30 | C30 | C31 | H31 | 36.3° | 63.2° |
| H30 | C30 | C31 | H31A | 83.7° | 56.9° |
| H30 | C30 | N5 | C32 | 69.9° | 57.6° |
| H30A | C30 | C31 | O5 | 83.7° | 63.1° |
| H30A | C30 | C31 | H31 | 156.3° | 56.8° |
| H30A | C30 | C31 | H31A | 36.3° | 176.9° |
| H30A | C30 | N5 | C32 | 50.1° | 62.4° |
| O5 | C31 | H31 | H31A | 116.5° | 120.0° |
| N5 | C32 | C33 | H32 | 120.0° | 120.0° |
| N5 | C32 | C33 | H32A | 120.0° | 120.0° |
| N5 | C32 | H32 | H32A | 121.4° | 120.0° |
| N5 | C32 | C33 | H33 | 83.4° | 60.0° |
| N5 | C32 | C33 | H33A | 36.7° | 60.0° |
| C33 | C32 | H32 | H32A | 121.4° | 120.0° |
| C32 | C33 | H33 | H33A | 120.5° | 120.0° |
| H32 | C32 | C33 | H33 | 36.6° | 60.0° |
| H32 | C32 | C33 | H33A | 156.7° | 180.0° |
| H32A | C32 | C33 | H33 | 156.6° | 180.0° |
| H32A | C32 | C33 | H33A | 83.4° | 60.0° |
