O7Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | doub | 1.22Å | 1.27Å | |
| C11 | N3 | sing | 1.35Å | 1.47Å | |
| N3 | C10 | sing | 1.47Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | C2 | sing | 1.55Å | 1.55Å | |
| C5 | S1 | sing | 1.84Å | 1.79Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| N1 | C1 | sing | 1.34Å | 1.31Å | |
| S1 | C4 | sing | 1.84Å | 1.82Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N2 | sing | 1.34Å | 1.39Å | |
| C3 | N2 | sing | 1.47Å | 1.42Å | |
| C3 | C4 | sing | 1.54Å | 1.58Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.48Å | 17.69Å | |
| C12 | C13 | sing | 1.40Å | 0.00Å | Aromatic |
| C12 | C14 | doub | 1.39Å | 0.00Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 0.00Å | Aromatic |
| C13 | C16 | doub | 1.38Å | 0.00Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 0.00Å | Aromatic |
| C17 | C15 | doub | 1.43Å | 0.00Å | Aromatic |
| C17 | N4 | sing | 1.40Å | 0.00Å | |
| C15 | N5 | sing | 1.40Å | 0.00Å | |
| N4 | C20 | sing | 1.36Å | 0.00Å | |
| N5 | C21 | sing | 1.34Å | 0.00Å | |
| N5 | FE1 | sing | 1.86Å | 0.00Å | |
| FE1 | N4 | sing | 1.86Å | 0.00Å | |
| C20 | C23 | sing | 1.56Å | 0.00Å | |
| C20 | O6 | doub | 1.21Å | 0.00Å | |
| C23 | C25 | sing | 1.53Å | 0.00Å | |
| C23 | C26 | sing | 1.53Å | 0.00Å | |
| C23 | N7 | sing | 1.46Å | 0.00Å | |
| N7 | FE1 | sing | 1.87Å | 0.00Å | |
| N7 | C28 | sing | 1.34Å | 0.00Å | |
| C28 | C29 | sing | 1.52Å | 0.00Å | |
| C28 | O5 | doub | 1.21Å | 0.00Å | |
| C29 | C31 | sing | 1.53Å | 0.00Å | |
| C29 | C32 | sing | 1.53Å | 0.00Å | |
| C29 | C33 | sing | 1.52Å | 0.00Å | |
| C33 | O4 | doub | 1.21Å | 0.00Å | |
| C33 | N6 | sing | 1.32Å | 0.00Å | |
| N6 | FE1 | sing | 1.84Å | 0.00Å | |
| N6 | C36 | sing | 1.48Å | 0.00Å | |
| C36 | C37 | sing | 1.53Å | 0.00Å | |
| C36 | C21 | sing | 1.53Å | 0.00Å | |
| C36 | C38 | sing | 1.53Å | 0.00Å | |
| C21 | O3 | doub | 1.21Å | 0.00Å | |
| C13 | H13 | sing | 1.08Å | 0.00Å | |
| C14 | H20 | sing | 1.08Å | 0.00Å | |
| C16 | H21 | sing | 1.08Å | 0.00Å | |
| C25 | H22 | sing | 1.09Å | 0.00Å | |
| C25 | H23 | sing | 1.09Å | 0.00Å | |
| C25 | H24 | sing | 1.09Å | 0.00Å | |
| C26 | H25 | sing | 1.09Å | 0.00Å | |
| C26 | H26 | sing | 1.09Å | 0.00Å | |
| C26 | H27 | sing | 1.09Å | 0.00Å | |
| C31 | H28 | sing | 1.09Å | 0.00Å | |
| C31 | H29 | sing | 1.09Å | 0.00Å | |
| C31 | H30 | sing | 1.09Å | 0.00Å | |
| C32 | H31 | sing | 1.09Å | 0.00Å | |
| C32 | H32 | sing | 1.09Å | 0.00Å | |
| C32 | H33 | sing | 1.09Å | 0.00Å | |
| C37 | H34 | sing | 1.09Å | 0.00Å | |
| C37 | H35 | sing | 1.09Å | 0.00Å | |
| C37 | H36 | sing | 1.09Å | 0.00Å | |
| C38 | H37 | sing | 1.09Å | 0.00Å | |
| C38 | H38 | sing | 1.09Å | 0.00Å | |
| C38 | H39 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | N3 | 117.3° | 120.0° |
| O2 | C11 | C12 | 134.4° | 120.0° |
| C11 | N3 | C10 | 124.6° | 120.0° |
| C11 | N3 | H12 | 117.7° | 120.0° |
| N3 | C11 | C12 | 92.5° | 120.0° |
| N3 | C10 | C9 | 125.9° | 109.4° |
| C10 | N3 | H12 | 117.7° | 120.0° |
| N3 | C10 | H14 | 105.3° | 109.5° |
| N3 | C10 | H15 | 105.2° | 109.5° |
| C10 | C9 | C8 | 109.2° | 109.5° |
| C10 | C9 | H8 | 109.5° | 109.5° |
| C10 | C9 | H9 | 109.5° | 109.5° |
| C9 | C10 | H14 | 105.2° | 109.5° |
| C9 | C10 | H15 | 105.2° | 109.4° |
| C9 | C8 | C7 | 111.6° | 109.5° |
| C9 | C8 | H6 | 108.9° | 109.5° |
| C9 | C8 | H7 | 108.9° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C7 | C6 | 110.0° | 109.5° |
| C8 | C7 | H4 | 109.3° | 109.5° |
| C8 | C7 | H5 | 109.3° | 109.5° |
| C7 | C8 | H6 | 109.0° | 109.4° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| C7 | C6 | C5 | 109.4° | 109.4° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C6 | C7 | H5 | 109.3° | 109.5° |
| C7 | C6 | H16 | 109.5° | 109.4° |
| C7 | C6 | H17 | 109.5° | 109.5° |
| C6 | C5 | C2 | 112.7° | 110.7° |
| C6 | C5 | S1 | 116.1° | 110.9° |
| C6 | C5 | H3 | 108.7° | 110.8° |
| C5 | C6 | H16 | 109.5° | 109.5° |
| C5 | C6 | H17 | 109.5° | 109.5° |
| C2 | C5 | S1 | 103.8° | 102.7° |
| C5 | C2 | N1 | 115.4° | 109.2° |
| C5 | C2 | C3 | 108.3° | 112.3° |
| C2 | C5 | H3 | 108.9° | 110.8° |
| C5 | C2 | H10 | 110.2° | 110.2° |
| C5 | S1 | C4 | 91.3° | 94.8° |
| S1 | C5 | H3 | 106.3° | 110.7° |
| N1 | C2 | C3 | 101.0° | 104.0° |
| C2 | N1 | C1 | 113.9° | 109.1° |
| N1 | C2 | H10 | 111.2° | 110.3° |
| C2 | N1 | H18 | 123.1° | 125.5° |
| C2 | C3 | N2 | 104.7° | 104.0° |
| C2 | C3 | C4 | 110.2° | 112.4° |
| C3 | C2 | H10 | 110.3° | 110.6° |
| C2 | C3 | H11 | 109.7° | 110.3° |
| N1 | C1 | O1 | 127.2° | 123.1° |
| N1 | C1 | N2 | 108.5° | 113.9° |
| C1 | N1 | H18 | 123.0° | 125.5° |
| S1 | C4 | C3 | 102.0° | 102.9° |
| S1 | C4 | H1 | 111.3° | 110.7° |
| S1 | C4 | H2 | 111.3° | 110.8° |
| O1 | C1 | N2 | 124.4° | 123.1° |
| C1 | N2 | C3 | 111.9° | 109.0° |
| C1 | N2 | H19 | 124.0° | 125.5° |
| N2 | C3 | C4 | 111.3° | 109.2° |
| N2 | C3 | H11 | 111.5° | 110.6° |
| C3 | N2 | H19 | 124.1° | 125.5° |
| C3 | C4 | H1 | 111.3° | 110.7° |
| C3 | C4 | H2 | 111.3° | 110.8° |
| C4 | C3 | H11 | 109.3° | 110.2° |
| H1 | C4 | H2 | 109.5° | 110.7° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.4° | 109.5° |
| C11 | C12 | C13 | 90.0° | 119.6° |
| C11 | C12 | C14 | 90.0° | 119.6° |
| C13 | C12 | C14 | 90.0° | 120.8° |
| C12 | C13 | C16 | 90.0° | 121.1° |
| C12 | C13 | H13 | 90.0° | 119.5° |
| C12 | C14 | C15 | 90.0° | 118.9° |
| C12 | C14 | H20 | 90.0° | 120.5° |
| C14 | C15 | C17 | 90.0° | 119.4° |
| C14 | C15 | N5 | 90.0° | 122.8° |
| C15 | C14 | H20 | 90.0° | 120.6° |
| C13 | C16 | C17 | 90.0° | 118.7° |
| C16 | C13 | H13 | 90.0° | 119.4° |
| C13 | C16 | H21 | 90.0° | 120.7° |
| C16 | C17 | C15 | 90.0° | 119.8° |
| C16 | C17 | N4 | 90.0° | 121.2° |
| C17 | C16 | H21 | 90.0° | 120.6° |
| C15 | C17 | N4 | 90.0° | 117.3° |
| C17 | C15 | N5 | 90.0° | 117.3° |
| C17 | N4 | C20 | 90.0° | 158.9° |
| C17 | N4 | FE1 | 90.0° | 99.1° |
| C15 | N5 | C21 | 90.0° | 157.8° |
| C15 | N5 | FE1 | 90.0° | 98.9° |
| C20 | N4 | FE1 | 90.0° | 96.9° |
| N4 | C20 | C23 | 90.0° | 108.5° |
| N4 | C20 | O6 | 90.0° | 125.8° |
| C21 | N5 | FE1 | 90.0° | 98.6° |
| N5 | C21 | C36 | 90.0° | 114.7° |
| N5 | C21 | O3 | 90.0° | 122.7° |
| N5 | FE1 | N4 | 90.0° | 98.8° |
| N5 | FE1 | N7 | 90.0° | 130.9° |
| N5 | FE1 | N6 | 90.0° | 99.9° |
| N4 | FE1 | N7 | 90.0° | 98.7° |
| N4 | FE1 | N6 | 90.0° | 131.7° |
| C23 | C20 | O6 | 90.0° | 125.7° |
| C20 | C23 | C25 | 90.0° | 109.8° |
| C20 | C23 | C26 | 90.0° | 109.8° |
| C20 | C23 | N7 | 90.0° | 108.2° |
| C25 | C23 | C26 | 90.0° | 109.7° |
| C25 | C23 | N7 | 90.0° | 109.5° |
| C23 | C25 | H22 | 90.0° | 109.5° |
| C23 | C25 | H23 | 90.0° | 109.4° |
| C23 | C25 | H24 | 90.0° | 109.5° |
| C26 | C23 | N7 | 90.0° | 109.8° |
| C23 | C26 | H25 | 90.0° | 109.5° |
| C23 | C26 | H26 | 90.0° | 109.5° |
| C23 | C26 | H27 | 90.0° | 109.5° |
| C23 | N7 | FE1 | 90.0° | 96.9° |
| C23 | N7 | C28 | 90.0° | 145.3° |
| FE1 | N7 | C28 | 90.0° | 114.5° |
| N7 | FE1 | N6 | 90.0° | 101.8° |
| N7 | C28 | C29 | 90.0° | 115.4° |
| N7 | C28 | O5 | 90.0° | 122.3° |
| C29 | C28 | O5 | 90.0° | 122.3° |
| C28 | C29 | C31 | 90.0° | 107.5° |
| C28 | C29 | C32 | 90.0° | 107.6° |
| C28 | C29 | C33 | 90.0° | 118.8° |
| C31 | C29 | C32 | 90.0° | 107.3° |
| C31 | C29 | C33 | 90.0° | 107.6° |
| C29 | C31 | H28 | 90.0° | 109.5° |
| C29 | C31 | H29 | 90.0° | 109.5° |
| C29 | C31 | H30 | 90.0° | 109.5° |
| C32 | C29 | C33 | 90.0° | 107.5° |
| C29 | C32 | H31 | 90.0° | 109.5° |
| C29 | C32 | H32 | 90.0° | 109.5° |
| C29 | C32 | H33 | 90.0° | 109.5° |
| C29 | C33 | O4 | 90.0° | 120.5° |
| C29 | C33 | N6 | 90.0° | 119.5° |
| O4 | C33 | N6 | 90.0° | 120.0° |
| C33 | N6 | FE1 | 90.0° | 121.2° |
| C33 | N6 | C36 | 90.0° | 134.8° |
| FE1 | N6 | C36 | 90.0° | 99.0° |
| N6 | C36 | C37 | 90.0° | 108.8° |
| N6 | C36 | C21 | 90.0° | 112.5° |
| N6 | C36 | C38 | 90.0° | 108.9° |
| C37 | C36 | C21 | 90.0° | 110.0° |
| C37 | C36 | C38 | 90.0° | 108.9° |
| C36 | C37 | H34 | 90.0° | 109.5° |
| C36 | C37 | H35 | 90.0° | 109.4° |
| C36 | C37 | H36 | 90.0° | 109.5° |
| C21 | C36 | C38 | 90.0° | 107.8° |
| C36 | C21 | O3 | 90.0° | 122.6° |
| C36 | C38 | H37 | 90.0° | 109.5° |
| C36 | C38 | H38 | 90.0° | 109.5° |
| C36 | C38 | H39 | 90.0° | 109.5° |
| H22 | C25 | H23 | 90.0° | 109.5° |
| H22 | C25 | H24 | 90.0° | 109.5° |
| H23 | C25 | H24 | 90.0° | 109.5° |
| H25 | C26 | H26 | 90.0° | 109.5° |
| H25 | C26 | H27 | 90.0° | 109.4° |
| H26 | C26 | H27 | 90.0° | 109.5° |
| H28 | C31 | H29 | 90.0° | 109.5° |
| H28 | C31 | H30 | 90.0° | 109.5° |
| H29 | C31 | H30 | 90.0° | 109.5° |
| H31 | C32 | H32 | 90.0° | 109.5° |
| H31 | C32 | H33 | 90.0° | 109.4° |
| H32 | C32 | H33 | 90.0° | 109.4° |
| H34 | C37 | H35 | 90.0° | 109.5° |
| H34 | C37 | H36 | 90.0° | 109.5° |
| H35 | C37 | H36 | 90.0° | 109.5° |
| H37 | C38 | H38 | 90.0° | 109.4° |
| H37 | C38 | H39 | 90.0° | 109.5° |
| H38 | C38 | H39 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | N3 | C12 | 144.2° | 180.0° |
| O2 | C11 | N3 | C10 | 103.2° | 0.1° |
| O2 | C11 | N3 | H12 | 76.8° | 180.0° |
| O2 | C11 | C12 | C13 | 90.0° | 180.0° |
| O2 | C11 | C12 | C14 | 90.0° | 0.3° |
| C11 | N3 | C10 | H12 | 180.0° | 180.0° |
| C11 | N3 | C10 | C9 | 108.7° | 180.0° |
| C11 | N3 | C10 | H14 | 129.1° | 60.0° |
| C11 | N3 | C10 | H15 | 13.5° | 60.1° |
| N3 | C11 | C12 | C13 | 90.0° | 0.0° |
| N3 | C11 | C12 | C14 | 90.0° | 179.8° |
| N3 | C10 | C9 | H14 | 122.2° | 120.1° |
| N3 | C10 | C9 | H15 | 122.2° | 120.0° |
| N3 | C10 | C9 | C8 | 93.9° | 180.0° |
| N3 | C10 | C9 | H8 | 26.1° | 60.0° |
| N3 | C10 | C9 | H9 | 146.1° | 60.1° |
| N3 | C10 | H14 | H15 | 112.6° | 120.1° |
| C10 | N3 | C11 | C12 | 41.0° | 180.0° |
| C10 | C9 | C8 | H8 | 119.9° | 120.1° |
| C10 | C9 | C8 | H9 | 119.9° | 120.0° |
| C10 | C9 | C8 | C7 | 72.7° | 180.0° |
| C10 | C9 | C8 | H6 | 47.6° | 60.0° |
| C10 | C9 | C8 | H7 | 167.0° | 60.0° |
| C10 | C9 | H8 | H9 | 120.1° | 120.0° |
| C9 | C10 | N3 | H12 | 71.3° | 0.0° |
| C9 | C10 | H14 | H15 | 112.7° | 120.0° |
| C9 | C8 | C7 | H6 | 120.3° | 120.0° |
| C9 | C8 | C7 | H7 | 120.3° | 120.0° |
| C9 | C8 | C7 | C6 | 171.2° | 180.0° |
| C9 | C8 | C7 | H4 | 51.1° | 60.0° |
| C9 | C8 | C7 | H5 | 68.7° | 60.0° |
| C9 | C8 | H6 | H7 | 119.0° | 120.0° |
| C8 | C9 | H8 | H9 | 120.1° | 119.9° |
| C8 | C9 | C10 | H14 | 143.9° | 59.9° |
| C8 | C9 | C10 | H15 | 28.3° | 60.0° |
| C8 | C7 | C6 | H4 | 120.1° | 120.0° |
| C8 | C7 | C6 | H5 | 120.1° | 120.0° |
| C8 | C7 | C6 | C5 | 168.1° | 180.0° |
| C8 | C7 | H4 | H5 | 119.7° | 120.0° |
| C7 | C8 | H6 | H7 | 119.1° | 120.0° |
| C7 | C8 | C9 | H8 | 167.4° | 60.0° |
| C7 | C8 | C9 | H9 | 47.2° | 60.0° |
| C8 | C7 | C6 | H16 | 48.1° | 60.1° |
| C8 | C7 | C6 | H17 | 71.9° | 60.0° |
| C7 | C6 | C5 | H16 | 120.0° | 119.9° |
| C7 | C6 | C5 | H17 | 120.0° | 120.0° |
| C7 | C6 | C5 | C2 | 167.2° | 175.0° |
| C7 | C6 | C5 | S1 | 73.2° | 71.7° |
| C7 | C6 | C5 | H3 | 46.4° | 51.7° |
| C6 | C7 | H4 | H5 | 119.8° | 120.0° |
| C6 | C7 | C8 | H6 | 68.5° | 60.0° |
| C6 | C7 | C8 | H7 | 50.9° | 60.0° |
| C7 | C6 | H16 | H17 | 120.0° | 120.0° |
| C6 | C5 | C2 | S1 | 126.4° | 118.4° |
| C6 | C5 | C2 | H3 | 120.7° | 123.3° |
| C6 | C5 | S1 | H3 | 121.0° | 123.4° |
| C6 | C5 | C2 | N1 | 47.9° | 28.2° |
| C6 | C5 | C2 | C3 | 160.2° | 142.9° |
| C6 | C5 | S1 | C4 | 169.8° | 152.9° |
| C5 | C6 | C7 | H4 | 71.8° | 60.0° |
| C5 | C6 | C7 | H5 | 48.1° | 60.0° |
| C6 | C5 | C2 | H10 | 79.0° | 93.2° |
| C5 | C6 | H16 | H17 | 120.0° | 120.0° |
| C2 | C5 | S1 | H3 | 114.8° | 118.3° |
| C5 | C2 | N1 | C3 | 116.5° | 120.0° |
| C5 | C2 | N1 | H10 | 126.4° | 121.3° |
| C5 | C2 | C3 | H10 | 120.7° | 123.6° |
| C5 | C2 | N1 | C1 | 117.4° | 120.0° |
| C2 | C5 | S1 | C4 | 45.5° | 34.6° |
| C5 | C2 | C3 | N2 | 123.0° | 117.9° |
| C5 | C2 | C3 | C4 | 3.2° | 0.1° |
| C5 | C2 | C3 | H11 | 117.2° | 123.5° |
| C2 | C5 | C6 | H16 | 47.2° | 65.1° |
| C2 | C5 | C6 | H17 | 72.8° | 55.0° |
| C5 | C2 | N1 | H18 | 62.6° | 59.9° |
| S1 | C5 | C2 | N1 | 78.5° | 90.3° |
| S1 | C5 | C2 | C3 | 33.8° | 24.5° |
| C5 | S1 | C4 | C3 | 42.5° | 34.8° |
| C5 | S1 | C4 | H1 | 161.3° | 83.6° |
| C5 | S1 | C4 | H2 | 76.3° | 153.2° |
| S1 | C5 | C2 | H10 | 154.6° | 148.4° |
| S1 | C5 | C6 | H16 | 166.7° | 48.2° |
| S1 | C5 | C6 | H17 | 46.8° | 168.3° |
| N1 | C2 | C3 | H10 | 117.6° | 118.5° |
| C2 | N1 | C1 | H18 | 180.0° | 179.9° |
| C2 | N1 | C1 | O1 | 179.9° | 180.0° |
| C2 | N1 | C1 | N2 | 0.0° | 0.0° |
| N1 | C2 | C3 | N2 | 1.3° | 0.0° |
| N1 | C2 | C3 | C4 | 118.5° | 118.0° |
| N1 | C2 | C5 | H3 | 168.6° | 151.5° |
| N1 | C2 | C3 | H11 | 121.1° | 118.6° |
| C3 | C2 | N1 | C1 | 0.8° | 0.0° |
| C2 | C3 | C4 | S1 | 28.1° | 24.7° |
| C2 | C3 | N2 | C1 | 1.5° | 0.0° |
| C2 | C3 | N2 | C4 | 119.0° | 120.2° |
| C2 | C3 | N2 | H11 | 118.6° | 118.4° |
| C2 | C3 | C4 | H11 | 120.7° | 123.5° |
| C2 | C3 | C4 | H1 | 146.9° | 93.6° |
| C2 | C3 | C4 | H2 | 90.7° | 143.1° |
| C3 | C2 | C5 | H3 | 79.1° | 93.7° |
| C3 | C2 | N1 | H18 | 179.2° | 179.9° |
| C2 | C3 | N2 | H19 | 178.6° | 180.0° |
| N1 | C1 | O1 | N2 | 179.9° | 180.0° |
| N1 | C1 | N2 | C3 | 1.0° | 0.0° |
| C1 | N1 | C2 | H10 | 116.2° | 118.7° |
| N1 | C1 | N2 | H19 | 179.1° | 180.0° |
| S1 | C4 | C3 | N2 | 87.6° | 90.2° |
| S1 | C4 | C3 | H1 | 118.8° | 118.3° |
| S1 | C4 | C3 | H2 | 118.8° | 118.4° |
| S1 | C4 | H1 | H2 | 123.5° | 123.2° |
| C4 | S1 | C5 | H3 | 69.3° | 83.7° |
| S1 | C4 | C3 | H11 | 148.8° | 148.2° |
| O1 | C1 | N2 | C3 | 179.1° | 180.0° |
| O1 | C1 | N1 | H18 | 0.1° | 0.2° |
| O1 | C1 | N2 | H19 | 0.8° | 0.0° |
| C1 | N2 | C3 | H19 | 180.0° | 179.9° |
| C1 | N2 | C3 | C4 | 117.6° | 120.2° |
| C1 | N2 | C3 | H11 | 120.0° | 118.4° |
| N2 | C1 | N1 | H18 | 180.0° | 179.8° |
| N2 | C3 | C4 | H11 | 123.7° | 121.6° |
| N2 | C3 | C4 | H1 | 31.2° | 151.5° |
| N2 | C3 | C4 | H2 | 153.6° | 28.2° |
| N2 | C3 | C2 | H10 | 116.3° | 118.5° |
| C3 | C4 | H1 | H2 | 123.4° | 123.3° |
| C4 | C3 | C2 | H10 | 123.9° | 123.5° |
| C4 | C3 | N2 | H19 | 62.4° | 59.9° |
| H1 | C4 | C3 | H11 | 92.4° | 29.8° |
| H2 | C4 | C3 | H11 | 30.0° | 93.4° |
| H3 | C5 | C2 | H10 | 41.7° | 30.1° |
| H3 | C5 | C6 | H16 | 73.6° | 171.6° |
| H3 | C5 | C6 | H17 | 166.4° | 68.3° |
| H4 | C7 | C8 | H6 | 171.5° | 60.1° |
| H4 | C7 | C8 | H7 | 69.2° | 180.0° |
| H4 | C7 | C6 | H16 | 168.2° | 60.0° |
| H4 | C7 | C6 | H17 | 48.2° | 179.9° |
| H5 | C7 | C8 | H6 | 51.6° | 180.0° |
| H5 | C7 | C8 | H7 | 171.0° | 60.0° |
| H5 | C7 | C6 | H16 | 71.9° | 179.9° |
| H5 | C7 | C6 | H17 | 168.1° | 60.0° |
| H6 | C8 | C9 | H8 | 72.3° | 180.0° |
| H6 | C8 | C9 | H9 | 167.6° | 60.0° |
| H7 | C8 | C9 | H8 | 47.0° | 60.0° |
| H7 | C8 | C9 | H9 | 73.1° | 180.0° |
| H8 | C9 | C10 | H14 | 96.1° | 180.0° |
| H8 | C9 | C10 | H15 | 148.3° | 60.0° |
| H9 | C9 | C10 | H14 | 23.9° | 60.0° |
| H9 | C9 | C10 | H15 | 91.7° | 180.0° |
| H10 | C2 | C3 | H11 | 3.5° | 0.1° |
| H10 | C2 | N1 | H18 | 63.8° | 61.5° |
| H11 | C3 | N2 | H19 | 60.0° | 61.6° |
| H12 | N3 | C10 | H14 | 50.9° | 120.0° |
| H12 | N3 | C10 | H15 | 166.5° | 120.0° |
| H12 | N3 | C11 | C12 | 139.0° | 0.0° |
| C11 | C12 | C13 | C14 | 90.0° | 179.8° |
| C11 | C12 | C14 | C15 | 90.0° | 177.6° |
| C11 | C12 | C13 | C16 | 90.0° | 174.4° |
| C11 | C12 | C13 | H13 | 90.0° | 5.5° |
| C11 | C12 | C14 | H20 | 90.0° | 2.4° |
| C13 | C12 | C14 | C15 | 90.0° | 2.6° |
| C12 | C13 | C16 | H13 | 90.0° | 180.0° |
| C12 | C13 | C16 | C17 | 90.0° | 1.0° |
| C13 | C12 | C14 | H20 | 90.0° | 177.3° |
| C12 | C13 | C16 | H21 | 90.0° | 179.0° |
| C12 | C14 | C15 | H20 | 90.0° | 180.0° |
| C14 | C12 | C13 | C16 | 90.0° | 5.8° |
| C12 | C14 | C15 | C17 | 90.0° | 7.0° |
| C12 | C14 | C15 | N5 | 90.0° | 164.4° |
| C14 | C12 | C13 | H13 | 90.0° | 174.2° |
| C14 | C15 | C17 | C16 | 90.0° | 13.8° |
| C14 | C15 | C17 | N5 | 90.0° | 171.9° |
| C14 | C15 | C17 | N4 | 90.0° | 151.5° |
| C14 | C15 | N5 | C21 | 90.0° | 54.2° |
| C14 | C15 | N5 | FE1 | 90.0° | 164.3° |
| C13 | C16 | C17 | H21 | 90.0° | 179.9° |
| C13 | C16 | C17 | C15 | 90.0° | 10.6° |
| C13 | C16 | C17 | N4 | 90.0° | 154.1° |
| C16 | C17 | C15 | N4 | 90.0° | 165.3° |
| C16 | C17 | C15 | N5 | 90.0° | 158.1° |
| C16 | C17 | N4 | C20 | 90.0° | 50.4° |
| C16 | C17 | N4 | FE1 | 90.0° | 170.8° |
| C17 | C16 | C13 | H13 | 90.0° | 179.0° |
| C15 | C17 | N4 | C20 | 90.0° | 114.6° |
| C17 | C15 | N5 | C21 | 90.0° | 117.3° |
| C17 | C15 | N5 | FE1 | 90.0° | 24.2° |
| C15 | C17 | N4 | FE1 | 90.0° | 24.1° |
| C17 | C15 | C14 | H20 | 90.0° | 173.0° |
| C15 | C17 | C16 | H21 | 90.0° | 169.3° |
| N4 | C17 | C15 | N5 | 90.0° | 36.6° |
| C17 | N4 | C20 | FE1 | 90.0° | 139.0° |
| C17 | N4 | FE1 | N5 | 90.0° | 8.2° |
| C17 | N4 | C20 | C23 | 90.0° | 90.5° |
| C17 | N4 | C20 | O6 | 90.0° | 89.6° |
| C17 | N4 | FE1 | N7 | 90.0° | 142.1° |
| C17 | N4 | FE1 | N6 | 90.0° | 103.5° |
| N4 | C17 | C16 | H21 | 90.0° | 26.0° |
| C15 | N5 | C21 | FE1 | 90.0° | 141.5° |
| C15 | N5 | FE1 | N4 | 90.0° | 8.3° |
| C15 | N5 | FE1 | N7 | 90.0° | 101.4° |
| C15 | N5 | FE1 | N6 | 90.0° | 143.5° |
| C15 | N5 | C21 | C36 | 90.0° | 102.9° |
| C15 | N5 | C21 | O3 | 90.0° | 77.2° |
| N5 | C15 | C14 | H20 | 90.0° | 15.5° |
| C20 | N4 | FE1 | N5 | 90.0° | 158.0° |
| N4 | C20 | C23 | O6 | 90.0° | 179.9° |
| N4 | C20 | C23 | C25 | 90.0° | 55.6° |
| N4 | C20 | C23 | C26 | 90.0° | 176.3° |
| N4 | C20 | C23 | N7 | 90.0° | 63.8° |
| C20 | N4 | FE1 | N7 | 90.0° | 24.0° |
| C20 | N4 | FE1 | N6 | 90.0° | 90.3° |
| C21 | N5 | FE1 | N4 | 90.0° | 157.9° |
| C21 | N5 | FE1 | N7 | 90.0° | 92.4° |
| C21 | N5 | FE1 | N6 | 90.0° | 22.7° |
| N5 | C21 | C36 | N6 | 90.0° | 44.2° |
| N5 | C21 | C36 | C37 | 90.0° | 77.2° |
| N5 | C21 | C36 | O3 | 90.0° | 180.0° |
| N5 | C21 | C36 | C38 | 90.0° | 164.2° |
| N5 | FE1 | N4 | N7 | 90.0° | 134.0° |
| N5 | FE1 | N4 | N6 | 90.0° | 111.7° |
| N5 | FE1 | N7 | C23 | 90.0° | 101.2° |
| N5 | FE1 | N7 | N6 | 90.0° | 114.3° |
| N5 | FE1 | N7 | C28 | 90.0° | 94.0° |
| N5 | FE1 | N6 | C33 | 90.0° | 159.1° |
| N5 | FE1 | N6 | C36 | 90.0° | 0.8° |
| FE1 | N5 | C21 | C36 | 90.0° | 38.7° |
| FE1 | N5 | C21 | O3 | 90.0° | 141.3° |
| FE1 | N4 | C20 | C23 | 90.0° | 48.5° |
| FE1 | N4 | C20 | O6 | 90.0° | 131.4° |
| N4 | FE1 | N7 | C23 | 90.0° | 8.5° |
| N4 | FE1 | N7 | N6 | 90.0° | 136.0° |
| N4 | FE1 | N7 | C28 | 90.0° | 156.3° |
| N4 | FE1 | N6 | C33 | 90.0° | 89.7° |
| N4 | FE1 | N6 | C36 | 90.0° | 112.0° |
| C20 | C23 | C25 | C26 | 90.0° | 120.7° |
| C20 | C23 | C25 | N7 | 90.0° | 118.7° |
| C20 | C23 | C26 | N7 | 90.0° | 118.9° |
| C20 | C23 | N7 | FE1 | 90.0° | 35.7° |
| C20 | C23 | N7 | C28 | 90.0° | 119.4° |
| C20 | C23 | C25 | H22 | 90.0° | 61.4° |
| C20 | C23 | C25 | H23 | 90.0° | 178.6° |
| C20 | C23 | C25 | H24 | 90.0° | 58.6° |
| C20 | C23 | C26 | H25 | 90.0° | 58.5° |
| C20 | C23 | C26 | H26 | 90.0° | 178.6° |
| C20 | C23 | C26 | H27 | 90.0° | 61.4° |
| O6 | C20 | C23 | C25 | 90.0° | 124.5° |
| O6 | C20 | C23 | C26 | 90.0° | 3.8° |
| O6 | C20 | C23 | N7 | 90.0° | 116.1° |
| C25 | C23 | C26 | N7 | 90.0° | 120.4° |
| C25 | C23 | N7 | FE1 | 90.0° | 83.9° |
| C25 | C23 | N7 | C28 | 90.0° | 121.0° |
| C23 | C25 | H22 | H23 | 90.0° | 120.0° |
| C23 | C25 | H22 | H24 | 90.0° | 120.0° |
| C23 | C25 | H23 | H24 | 90.0° | 119.9° |
| C25 | C23 | C26 | H25 | 90.0° | 179.2° |
| C25 | C23 | C26 | H26 | 90.0° | 60.7° |
| C25 | C23 | C26 | H27 | 90.0° | 59.3° |
| C26 | C23 | N7 | FE1 | 90.0° | 155.6° |
| C26 | C23 | N7 | C28 | 90.0° | 0.5° |
| C26 | C23 | C25 | H22 | 90.0° | 59.3° |
| C26 | C23 | C25 | H23 | 90.0° | 60.7° |
| C26 | C23 | C25 | H24 | 90.0° | 179.3° |
| C23 | C26 | H25 | H26 | 90.0° | 120.0° |
| C23 | C26 | H25 | H27 | 90.0° | 120.0° |
| C23 | C26 | H26 | H27 | 90.0° | 120.0° |
| C23 | N7 | FE1 | C28 | 90.0° | 164.7° |
| C23 | N7 | C28 | C29 | 90.0° | 97.4° |
| C23 | N7 | C28 | O5 | 90.0° | 82.6° |
| C23 | N7 | FE1 | N6 | 90.0° | 144.5° |
| N7 | C23 | C25 | H22 | 90.0° | 179.9° |
| N7 | C23 | C25 | H23 | 90.0° | 59.9° |
| N7 | C23 | C25 | H24 | 90.0° | 60.1° |
| N7 | C23 | C26 | H25 | 90.0° | 60.4° |
| N7 | C23 | C26 | H26 | 90.0° | 59.7° |
| N7 | C23 | C26 | H27 | 90.0° | 179.7° |
| FE1 | N7 | C28 | C29 | 90.0° | 55.3° |
| FE1 | N7 | C28 | O5 | 90.0° | 124.7° |
| N7 | FE1 | N6 | C33 | 90.0° | 23.5° |
| N7 | FE1 | N6 | C36 | 90.0° | 134.9° |
| N7 | C28 | C29 | O5 | 90.0° | 180.0° |
| N7 | C28 | C29 | C31 | 90.0° | 175.2° |
| N7 | C28 | C29 | C32 | 90.0° | 69.4° |
| N7 | C28 | C29 | C33 | 90.0° | 52.9° |
| C28 | N7 | FE1 | N6 | 90.0° | 20.3° |
| C28 | C29 | C31 | C32 | 90.0° | 115.5° |
| C28 | C29 | C31 | C33 | 90.0° | 129.1° |
| C28 | C29 | C32 | C33 | 90.0° | 129.0° |
| C28 | C29 | C33 | O4 | 90.0° | 177.1° |
| C28 | C29 | C33 | N6 | 90.0° | 4.5° |
| C28 | C29 | C31 | H28 | 90.0° | 60.0° |
| C28 | C29 | C31 | H29 | 90.0° | 180.0° |
| C28 | C29 | C31 | H30 | 90.0° | 60.0° |
| C28 | C29 | C32 | H31 | 90.0° | 60.0° |
| C28 | C29 | C32 | H32 | 90.0° | 180.0° |
| C28 | C29 | C32 | H33 | 90.0° | 60.0° |
| O5 | C28 | C29 | C31 | 90.0° | 4.7° |
| O5 | C28 | C29 | C32 | 90.0° | 110.6° |
| O5 | C28 | C29 | C33 | 90.0° | 127.1° |
| C31 | C29 | C32 | C33 | 90.0° | 115.5° |
| C31 | C29 | C33 | O4 | 90.0° | 54.7° |
| C31 | C29 | C33 | N6 | 90.0° | 126.8° |
| C29 | C31 | H28 | H29 | 90.0° | 120.0° |
| C29 | C31 | H28 | H30 | 90.0° | 120.0° |
| C29 | C31 | H29 | H30 | 90.0° | 120.0° |
| C31 | C29 | C32 | H31 | 90.0° | 175.4° |
| C31 | C29 | C32 | H32 | 90.0° | 64.5° |
| C31 | C29 | C32 | H33 | 90.0° | 55.5° |
| C32 | C29 | C33 | O4 | 90.0° | 60.6° |
| C32 | C29 | C33 | N6 | 90.0° | 117.9° |
| C32 | C29 | C31 | H28 | 90.0° | 55.5° |
| C32 | C29 | C31 | H29 | 90.0° | 64.5° |
| C32 | C29 | C31 | H30 | 90.0° | 175.5° |
| C29 | C32 | H31 | H32 | 90.0° | 120.1° |
| C29 | C32 | H31 | H33 | 90.0° | 120.0° |
| C29 | C32 | H32 | H33 | 90.0° | 120.0° |
| C29 | C33 | O4 | N6 | 90.0° | 178.5° |
| C29 | C33 | N6 | FE1 | 90.0° | 30.7° |
| C29 | C33 | N6 | C36 | 90.0° | 118.4° |
| C33 | C29 | C31 | H28 | 90.0° | 170.9° |
| C33 | C29 | C31 | H29 | 90.0° | 50.9° |
| C33 | C29 | C31 | H30 | 90.0° | 69.1° |
| C33 | C29 | C32 | H31 | 90.0° | 69.1° |
| C33 | C29 | C32 | H32 | 90.0° | 51.0° |
| C33 | C29 | C32 | H33 | 90.0° | 171.0° |
| O4 | C33 | N6 | FE1 | 90.0° | 147.7° |
| O4 | C33 | N6 | C36 | 90.0° | 63.1° |
| C33 | N6 | FE1 | C36 | 90.0° | 158.4° |
| C33 | N6 | C36 | C37 | 90.0° | 104.2° |
| C33 | N6 | C36 | C21 | 90.0° | 133.7° |
| C33 | N6 | C36 | C38 | 90.0° | 14.3° |
| FE1 | N6 | C36 | C37 | 90.0° | 102.1° |
| FE1 | N6 | C36 | C21 | 90.0° | 20.0° |
| FE1 | N6 | C36 | C38 | 90.0° | 139.4° |
| N6 | C36 | C37 | C21 | 90.0° | 123.6° |
| N6 | C36 | C37 | C38 | 90.0° | 118.5° |
| N6 | C36 | C21 | C38 | 90.0° | 120.0° |
| N6 | C36 | C21 | O3 | 90.0° | 135.8° |
| N6 | C36 | C37 | H34 | 90.0° | 60.0° |
| N6 | C36 | C37 | H35 | 90.0° | 180.0° |
| N6 | C36 | C37 | H36 | 90.0° | 60.0° |
| N6 | C36 | C38 | H37 | 90.0° | 60.1° |
| N6 | C36 | C38 | H38 | 90.0° | 179.9° |
| N6 | C36 | C38 | H39 | 90.0° | 60.0° |
| C37 | C36 | C21 | C38 | 90.0° | 118.5° |
| C37 | C36 | C21 | O3 | 90.0° | 102.8° |
| C36 | C37 | H34 | H35 | 90.0° | 120.0° |
| C36 | C37 | H34 | H36 | 90.0° | 120.0° |
| C36 | C37 | H35 | H36 | 90.0° | 120.0° |
| C37 | C36 | C38 | H37 | 90.0° | 58.4° |
| C37 | C36 | C38 | H38 | 90.0° | 61.5° |
| C37 | C36 | C38 | H39 | 90.0° | 178.4° |
| C21 | C36 | C37 | H34 | 90.0° | 63.6° |
| C21 | C36 | C37 | H35 | 90.0° | 56.4° |
| C21 | C36 | C37 | H36 | 90.0° | 176.4° |
| C21 | C36 | C38 | H37 | 90.0° | 177.7° |
| C21 | C36 | C38 | H38 | 90.0° | 57.8° |
| C21 | C36 | C38 | H39 | 90.0° | 62.3° |
| C38 | C36 | C21 | O3 | 90.0° | 15.7° |
| C38 | C36 | C37 | H34 | 90.0° | 178.5° |
| C38 | C36 | C37 | H35 | 90.0° | 61.5° |
| C38 | C36 | C37 | H36 | 90.0° | 58.5° |
| C36 | C38 | H37 | H38 | 90.0° | 119.9° |
| C36 | C38 | H37 | H39 | 90.0° | 120.0° |
| C36 | C38 | H38 | H39 | 90.0° | 120.1° |
| H13 | C13 | C16 | H21 | 90.0° | 1.1° |
| H22 | C25 | H23 | H24 | 90.0° | 120.0° |
| H25 | C26 | H26 | H27 | 90.0° | 120.0° |
| H28 | C31 | H29 | H30 | 90.0° | 120.0° |
| H31 | C32 | H32 | H33 | 90.0° | 120.0° |
| H34 | C37 | H35 | H36 | 90.0° | 120.0° |
| H37 | C38 | H38 | H39 | 90.0° | 120.0° |
