MRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C20 | doub | 1.35Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.45Å | |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.54Å | |
| N2 | C1 | sing | 1.37Å | 1.42Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C1 | N3 | sing | 1.38Å | 1.24Å | |
| C20 | O45 | sing | 1.34Å | 1.33Å | Aromatic |
| C15 | O45 | sing | 1.34Å | 1.30Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C22 | N6 | sing | 1.47Å | 1.47Å | |
| S1 | C29 | sing | 1.81Å | 1.84Å | |
| S1 | C30 | sing | 1.81Å | 1.81Å | |
| C14 | N6 | sing | 1.47Å | 1.45Å | |
| N3 | C2 | sing | 1.46Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N6 | C13 | sing | 1.47Å | 1.46Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| O5 | C33 | doub | 1.21Å | 1.19Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| O1 | C6 | doub | 1.21Å | 1.21Å | |
| C5 | C33 | sing | 1.49Å | 1.57Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | N4 | sing | 1.48Å | 1.42Å | |
| C33 | N8 | sing | 1.37Å | 1.47Å | |
| N8 | C31 | sing | 1.48Å | 1.47Å | |
| O2 | C12 | doub | 1.21Å | 1.20Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C12 | N5 | sing | 1.35Å | 1.47Å | |
| C6 | N4 | sing | 1.36Å | 1.42Å | |
| C6 | C7 | sing | 1.51Å | 1.56Å | |
| N5 | C11 | sing | 1.37Å | 1.28Å | Aromatic |
| N5 | C8 | sing | 1.37Å | 1.30Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.41Å | Aromatic |
| C32 | N7 | sing | 1.35Å | 1.44Å | |
| C32 | O4 | doub | 1.21Å | 1.19Å | |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C8 | C9 | doub | 1.35Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.46Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| C4 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.08Å | 1.08Å | |
| N4 | H36 | sing | 0.97Å | 1.00Å | |
| N7 | H38 | sing | 0.97Å | 1.00Å | |
| N7 | H39 | sing | 0.97Å | 1.00Å | |
| N8 | H40 | sing | 0.97Å | 1.00Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 121.0° | 119.9° |
| C25 | C26 | C27 | 119.0° | 120.0° |
| C26 | C25 | H22 | 119.5° | 120.0° |
| C25 | C26 | H23 | 120.5° | 120.0° |
| C25 | C24 | C23 | 120.8° | 120.1° |
| C25 | C24 | H21 | 119.6° | 120.0° |
| C24 | C25 | H22 | 119.5° | 120.1° |
| C26 | C27 | C28 | 119.8° | 120.0° |
| C27 | C26 | H23 | 120.5° | 120.0° |
| C26 | C27 | H24 | 120.1° | 120.0° |
| C24 | C23 | C28 | 117.9° | 120.0° |
| C24 | C23 | C22 | 120.9° | 120.0° |
| C23 | C24 | H21 | 119.6° | 120.0° |
| C27 | C28 | C23 | 121.5° | 120.0° |
| C27 | C28 | C29 | 118.7° | 120.0° |
| C28 | C27 | H24 | 120.1° | 120.0° |
| C16 | C17 | C20 | 100.5° | 106.8° |
| C17 | C16 | C15 | 109.3° | 106.9° |
| C17 | C16 | H16 | 125.3° | 126.6° |
| C16 | C17 | H17 | 129.8° | 126.6° |
| C17 | C20 | O45 | 111.5° | 108.4° |
| C20 | C17 | H17 | 129.8° | 126.6° |
| C17 | C20 | H2 | 124.3° | 125.8° |
| C16 | C15 | O45 | 109.5° | 108.4° |
| C16 | C15 | C14 | 126.4° | 125.8° |
| C15 | C16 | H16 | 125.4° | 126.6° |
| N1 | C1 | N2 | 119.0° | 120.0° |
| N1 | C1 | N3 | 123.6° | 120.0° |
| C1 | N1 | H1 | 112.0° | 120.0° |
| C28 | C23 | C22 | 121.2° | 120.0° |
| C23 | C28 | C29 | 119.8° | 120.0° |
| C23 | C22 | N6 | 112.1° | 109.6° |
| C23 | C22 | H19 | 108.8° | 109.4° |
| C23 | C22 | H20 | 108.8° | 109.5° |
| N2 | C1 | N3 | 117.3° | 120.0° |
| C1 | N2 | H3 | 120.0° | 120.0° |
| C1 | N2 | H4 | 120.0° | 120.0° |
| C28 | C29 | S1 | 104.2° | 109.6° |
| C28 | C29 | H25 | 110.8° | 109.5° |
| C28 | C29 | H26 | 110.8° | 109.4° |
| C1 | N3 | C2 | 120.6° | 120.0° |
| C1 | N3 | H5 | 119.7° | 120.0° |
| C20 | O45 | C15 | 109.2° | 109.4° |
| O45 | C20 | H2 | 124.2° | 125.8° |
| O45 | C15 | C14 | 124.0° | 125.8° |
| C15 | C14 | N6 | 106.0° | 109.5° |
| C15 | C14 | H14 | 110.3° | 109.5° |
| C15 | C14 | H15 | 110.3° | 109.5° |
| C22 | N6 | C14 | 112.9° | 111.0° |
| C22 | N6 | C13 | 118.8° | 111.1° |
| N6 | C22 | H19 | 108.8° | 109.4° |
| N6 | C22 | H20 | 108.8° | 109.5° |
| C29 | S1 | C30 | 102.1° | 103.0° |
| S1 | C29 | H25 | 110.8° | 109.5° |
| S1 | C29 | H26 | 110.8° | 109.4° |
| S1 | C30 | C31 | 106.8° | 109.5° |
| S1 | C30 | H27 | 110.1° | 109.5° |
| S1 | C30 | H28 | 110.1° | 109.5° |
| C14 | N6 | C13 | 111.2° | 111.0° |
| N6 | C14 | H14 | 110.3° | 109.5° |
| N6 | C14 | H15 | 110.3° | 109.4° |
| N3 | C2 | C3 | 113.1° | 109.5° |
| C2 | N3 | H5 | 119.7° | 120.0° |
| N3 | C2 | H6 | 108.6° | 109.5° |
| N3 | C2 | H7 | 108.6° | 109.5° |
| C2 | C3 | C4 | 107.7° | 109.5° |
| C3 | C2 | H6 | 108.6° | 109.5° |
| C3 | C2 | H7 | 108.6° | 109.4° |
| C2 | C3 | H8 | 109.9° | 109.5° |
| C2 | C3 | H9 | 109.9° | 109.5° |
| N6 | C13 | C12 | 112.4° | 109.5° |
| N6 | C13 | H12 | 108.7° | 109.4° |
| N6 | C13 | H13 | 108.7° | 109.5° |
| C30 | C31 | N8 | 117.7° | 108.5° |
| C30 | C31 | C32 | 109.7° | 109.6° |
| C31 | C30 | H27 | 110.1° | 109.5° |
| C31 | C30 | H28 | 110.1° | 109.4° |
| C30 | C31 | H29 | 105.4° | 109.6° |
| O5 | C33 | C5 | 122.5° | 120.8° |
| O5 | C33 | N8 | 119.0° | 120.7° |
| C13 | C12 | O2 | 115.4° | 120.0° |
| C13 | C12 | N5 | 118.9° | 119.9° |
| C12 | C13 | H12 | 108.7° | 109.4° |
| C12 | C13 | H13 | 108.7° | 109.5° |
| C3 | C4 | C5 | 113.4° | 109.5° |
| C4 | C3 | H8 | 109.9° | 109.5° |
| C4 | C3 | H9 | 109.9° | 109.4° |
| C3 | C4 | H30 | 108.5° | 109.5° |
| C3 | C4 | H31 | 108.5° | 109.5° |
| O1 | C6 | N4 | 122.1° | 120.6° |
| O1 | C6 | C7 | 128.7° | 120.6° |
| C33 | C5 | C4 | 119.3° | 109.6° |
| C33 | C5 | N4 | 94.8° | 109.4° |
| C5 | C33 | N8 | 118.5° | 118.5° |
| C33 | C5 | H32 | 108.1° | 109.6° |
| C4 | C5 | N4 | 115.1° | 109.3° |
| C5 | C4 | H30 | 108.5° | 109.5° |
| C5 | C4 | H31 | 108.5° | 109.5° |
| C4 | C5 | H32 | 108.6° | 109.6° |
| C5 | N4 | C6 | 129.5° | 116.4° |
| N4 | C5 | H32 | 110.1° | 109.3° |
| C5 | N4 | H36 | 115.3° | 121.8° |
| C33 | N8 | C31 | 127.5° | 114.8° |
| C33 | N8 | H40 | 116.3° | 122.6° |
| N8 | C31 | C32 | 111.6° | 109.6° |
| N8 | C31 | H29 | 106.0° | 109.8° |
| C31 | N8 | H40 | 116.3° | 122.6° |
| O2 | C12 | N5 | 125.6° | 120.0° |
| C31 | C32 | N7 | 116.9° | 120.0° |
| C31 | C32 | O4 | 124.3° | 120.0° |
| C32 | C31 | H29 | 105.4° | 109.6° |
| C12 | N5 | C11 | 118.6° | 125.5° |
| C12 | N5 | C8 | 126.9° | 125.9° |
| N4 | C6 | C7 | 108.8° | 118.8° |
| C6 | N4 | H36 | 115.3° | 121.8° |
| C6 | C7 | C8 | 115.5° | 109.6° |
| C6 | C7 | H33 | 108.0° | 109.4° |
| C6 | C7 | H34 | 107.9° | 109.4° |
| C11 | N5 | C8 | 114.5° | 108.5° |
| N5 | C11 | C10 | 106.3° | 108.1° |
| N5 | C11 | H11 | 126.8° | 125.9° |
| N5 | C8 | C7 | 119.4° | 126.1° |
| N5 | C8 | C9 | 110.1° | 108.1° |
| C11 | C10 | C9 | 107.5° | 107.6° |
| C11 | C10 | H10 | 126.3° | 126.2° |
| C10 | C11 | H11 | 126.8° | 125.9° |
| N7 | C32 | O4 | 118.8° | 120.0° |
| C32 | N7 | H38 | 120.0° | 120.0° |
| C32 | N7 | H39 | 120.0° | 120.0° |
| C7 | C8 | C9 | 130.6° | 125.8° |
| C8 | C7 | H33 | 107.9° | 109.5° |
| C8 | C7 | H34 | 107.9° | 109.5° |
| C8 | C9 | C10 | 101.6° | 107.6° |
| C8 | C9 | H35 | 129.2° | 126.2° |
| C9 | C10 | H10 | 126.3° | 126.2° |
| C10 | C9 | H35 | 129.2° | 126.2° |
| H3 | N2 | H4 | 120.0° | 120.0° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H25 | C29 | H26 | 109.4° | 109.5° |
| H27 | C30 | H28 | 109.5° | 109.4° |
| H30 | C4 | H31 | 109.5° | 109.4° |
| H33 | C7 | H34 | 109.5° | 109.4° |
| H38 | N7 | H39 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H22 | 180.0° | 180.0° |
| C25 | C26 | C27 | H23 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 1.4° | 0.1° |
| C25 | C26 | C27 | C28 | 0.6° | 0.1° |
| C26 | C25 | C24 | H21 | 178.6° | 179.9° |
| C25 | C26 | C27 | H24 | 179.4° | 179.9° |
| C24 | C25 | C26 | C27 | 1.1° | 0.1° |
| C25 | C24 | C23 | H21 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 1.1° | 0.0° |
| C25 | C24 | C23 | C22 | 179.5° | 179.9° |
| C24 | C25 | C26 | H23 | 178.9° | 179.9° |
| C26 | C27 | C28 | H24 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 0.4° | 0.0° |
| C26 | C27 | C28 | C29 | 178.2° | 179.9° |
| C27 | C26 | C25 | H22 | 178.9° | 179.9° |
| C24 | C23 | C28 | C27 | 0.6° | 0.1° |
| C24 | C23 | C28 | C22 | 178.4° | 179.9° |
| C24 | C23 | C28 | C29 | 178.5° | 180.0° |
| C24 | C23 | C22 | N6 | 102.9° | 98.1° |
| C24 | C23 | C22 | H19 | 136.7° | 21.9° |
| C24 | C23 | C22 | H20 | 17.5° | 141.9° |
| C23 | C24 | C25 | H22 | 178.6° | 180.0° |
| C27 | C28 | C23 | C29 | 177.8° | 179.9° |
| C27 | C28 | C23 | C22 | 179.0° | 179.9° |
| C27 | C28 | C29 | S1 | 70.1° | 41.2° |
| C28 | C27 | C26 | H23 | 179.4° | 179.9° |
| C27 | C28 | C29 | H25 | 170.7° | 78.9° |
| C27 | C28 | C29 | H26 | 49.1° | 161.2° |
| C16 | C17 | C20 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C20 | O45 | 0.2° | 0.1° |
| C17 | C16 | C15 | O45 | 0.5° | 0.0° |
| C17 | C16 | C15 | C14 | 177.5° | 179.7° |
| C16 | C17 | C20 | H2 | 179.8° | 180.0° |
| C20 | C17 | C16 | C15 | 0.2° | 0.1° |
| C17 | C20 | O45 | H2 | 180.0° | 180.0° |
| C17 | C20 | O45 | C15 | 0.5° | 0.0° |
| C20 | C17 | C16 | H16 | 179.8° | 180.0° |
| C16 | C15 | O45 | C20 | 0.6° | 0.0° |
| C16 | C15 | O45 | C14 | 177.1° | 179.8° |
| C16 | C15 | C14 | N6 | 78.4° | 90.2° |
| C16 | C15 | C14 | H14 | 162.1° | 149.7° |
| C16 | C15 | C14 | H15 | 41.0° | 29.7° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| N1 | C1 | N2 | N3 | 177.2° | 179.9° |
| N1 | C1 | N3 | C2 | 4.7° | 0.1° |
| N1 | C1 | N2 | H3 | 177.2° | 0.0° |
| N1 | C1 | N2 | H4 | 2.8° | 180.0° |
| N1 | C1 | N3 | H5 | 175.2° | 179.9° |
| C28 | C23 | C22 | N6 | 75.4° | 81.9° |
| C23 | C28 | C29 | S1 | 107.8° | 138.9° |
| C28 | C23 | C22 | H19 | 45.0° | 158.2° |
| C28 | C23 | C22 | H20 | 164.2° | 38.2° |
| C28 | C23 | C24 | H21 | 178.9° | 179.8° |
| C23 | C28 | C27 | H24 | 179.6° | 180.0° |
| C23 | C28 | C29 | H25 | 11.4° | 101.0° |
| C23 | C28 | C29 | H26 | 133.0° | 18.9° |
| C22 | C23 | C28 | C29 | 3.1° | 0.1° |
| C23 | C22 | N6 | H19 | 120.4° | 120.0° |
| C23 | C22 | N6 | H20 | 120.4° | 120.0° |
| C23 | C22 | N6 | C14 | 41.1° | 79.4° |
| C23 | C22 | N6 | C13 | 173.9° | 156.7° |
| C23 | C22 | H19 | H20 | 118.8° | 120.0° |
| C22 | C23 | C24 | H21 | 0.5° | 0.2° |
| N2 | C1 | N3 | C2 | 178.2° | 180.0° |
| N2 | C1 | N1 | H1 | 177.0° | 180.0° |
| C1 | N2 | H3 | H4 | 180.0° | 180.0° |
| N2 | C1 | N3 | H5 | 1.8° | 0.1° |
| C28 | C29 | S1 | H25 | 119.2° | 120.1° |
| C28 | C29 | S1 | H26 | 119.2° | 120.0° |
| C28 | C29 | S1 | C30 | 172.2° | 157.3° |
| C29 | C28 | C27 | H24 | 1.8° | 0.1° |
| C28 | C29 | H25 | H26 | 122.4° | 119.9° |
| C1 | N3 | C2 | H5 | 180.0° | 179.9° |
| C1 | N3 | C2 | C3 | 101.6° | 179.9° |
| N3 | C1 | N1 | H1 | 0.0° | 0.0° |
| N3 | C1 | N2 | H3 | 0.0° | 180.0° |
| N3 | C1 | N2 | H4 | 180.0° | 0.0° |
| C1 | N3 | C2 | H6 | 137.9° | 60.0° |
| C1 | N3 | C2 | H7 | 19.0° | 60.0° |
| C20 | O45 | C15 | C14 | 177.8° | 179.8° |
| O45 | C20 | C17 | H17 | 179.8° | 180.0° |
| O45 | C15 | C14 | N6 | 98.2° | 90.0° |
| O45 | C15 | C14 | H14 | 21.3° | 30.0° |
| O45 | C15 | C14 | H15 | 142.4° | 150.0° |
| O45 | C15 | C16 | H16 | 179.5° | 180.0° |
| C15 | O45 | C20 | H2 | 179.5° | 180.0° |
| C15 | C14 | N6 | C22 | 75.1° | 177.8° |
| C15 | C14 | N6 | H14 | 119.5° | 120.1° |
| C15 | C14 | N6 | H15 | 119.4° | 120.0° |
| C15 | C14 | N6 | C13 | 61.3° | 58.1° |
| C15 | C14 | H14 | H15 | 121.6° | 120.0° |
| C14 | C15 | C16 | H16 | 2.4° | 0.2° |
| C22 | N6 | C14 | C13 | 136.4° | 124.0° |
| C22 | N6 | C13 | C12 | 53.5° | 79.0° |
| C22 | N6 | C13 | H12 | 66.9° | 40.9° |
| C22 | N6 | C13 | H13 | 174.0° | 160.9° |
| C22 | N6 | C14 | H14 | 165.4° | 57.8° |
| C22 | N6 | C14 | H15 | 44.3° | 62.2° |
| N6 | C22 | H19 | H20 | 118.8° | 120.0° |
| C29 | S1 | C30 | C31 | 60.6° | 86.8° |
| S1 | C29 | H25 | H26 | 122.4° | 119.9° |
| C29 | S1 | C30 | H27 | 59.0° | 33.3° |
| C29 | S1 | C30 | H28 | 179.9° | 153.2° |
| S1 | C30 | C31 | H27 | 119.6° | 120.1° |
| S1 | C30 | C31 | H28 | 119.6° | 120.0° |
| S1 | C30 | C31 | N8 | 52.0° | 105.0° |
| S1 | C30 | C31 | C32 | 179.0° | 135.3° |
| C30 | S1 | C29 | H25 | 68.6° | 37.3° |
| C30 | S1 | C29 | H26 | 53.0° | 82.7° |
| S1 | C30 | H27 | H28 | 121.2° | 120.0° |
| S1 | C30 | C31 | H29 | 65.9° | 14.9° |
| C14 | N6 | C13 | C12 | 172.9° | 44.9° |
| C14 | N6 | C13 | H12 | 66.6° | 164.9° |
| C14 | N6 | C13 | H13 | 52.5° | 75.1° |
| N6 | C14 | H14 | H15 | 121.6° | 119.9° |
| C14 | N6 | C22 | H19 | 161.5° | 160.7° |
| C14 | N6 | C22 | H20 | 79.3° | 40.7° |
| N3 | C2 | C3 | H6 | 120.5° | 120.0° |
| N3 | C2 | C3 | H7 | 120.6° | 120.0° |
| N3 | C2 | C3 | C4 | 164.5° | 180.0° |
| N3 | C2 | H6 | H7 | 118.4° | 120.0° |
| N3 | C2 | C3 | H8 | 44.8° | 60.0° |
| N3 | C2 | C3 | H9 | 75.8° | 60.0° |
| C2 | C3 | C4 | H8 | 119.7° | 120.0° |
| C2 | C3 | C4 | H9 | 119.7° | 120.0° |
| C2 | C3 | C4 | C5 | 50.1° | 180.0° |
| C3 | C2 | N3 | H5 | 78.4° | 0.1° |
| C3 | C2 | H6 | H7 | 118.4° | 120.0° |
| C2 | C3 | H8 | H9 | 120.8° | 120.0° |
| C2 | C3 | C4 | H30 | 70.5° | 60.0° |
| C2 | C3 | C4 | H31 | 170.7° | 60.0° |
| N6 | C13 | C12 | H12 | 120.4° | 120.0° |
| N6 | C13 | C12 | H13 | 120.5° | 120.1° |
| N6 | C13 | C12 | O2 | 13.4° | 20.4° |
| N6 | C13 | C12 | N5 | 166.2° | 159.6° |
| N6 | C13 | H12 | H13 | 118.6° | 120.0° |
| C13 | N6 | C14 | H14 | 58.2° | 178.2° |
| C13 | N6 | C14 | H15 | 179.3° | 61.8° |
| C13 | N6 | C22 | H19 | 65.7° | 36.7° |
| C13 | N6 | C22 | H20 | 53.5° | 83.3° |
| C30 | C31 | N8 | C33 | 43.2° | 168.4° |
| C30 | C31 | N8 | C32 | 128.1° | 119.7° |
| C30 | C31 | N8 | H29 | 117.6° | 119.8° |
| C30 | C31 | C32 | H29 | 113.1° | 120.4° |
| C30 | C31 | C32 | N7 | 50.3° | 80.0° |
| C30 | C31 | C32 | O4 | 130.4° | 100.0° |
| C31 | C30 | H27 | H28 | 121.2° | 119.9° |
| C30 | C31 | N8 | H40 | 136.7° | 12.1° |
| O5 | C33 | C5 | N8 | 179.5° | 179.4° |
| O5 | C33 | C5 | C4 | 29.9° | 48.7° |
| O5 | C33 | C5 | N4 | 152.3° | 71.1° |
| O5 | C33 | N8 | C31 | 1.7° | 1.0° |
| O5 | C33 | C5 | H32 | 94.8° | 169.0° |
| O5 | C33 | N8 | H40 | 178.3° | 179.5° |
| C13 | C12 | O2 | N5 | 179.6° | 180.0° |
| C13 | C12 | N5 | C11 | 3.0° | 0.3° |
| C13 | C12 | N5 | C8 | 179.4° | 179.3° |
| C12 | C13 | H12 | H13 | 118.6° | 120.0° |
| C3 | C4 | C5 | C33 | 174.2° | 175.0° |
| C3 | C4 | C5 | H30 | 120.6° | 120.0° |
| C3 | C4 | C5 | H31 | 120.6° | 120.0° |
| C3 | C4 | C5 | N4 | 74.1° | 65.0° |
| C4 | C3 | C2 | H6 | 75.0° | 60.0° |
| C4 | C3 | C2 | H7 | 44.0° | 60.0° |
| C4 | C3 | H8 | H9 | 120.8° | 120.0° |
| C3 | C4 | H30 | H31 | 118.2° | 120.0° |
| C3 | C4 | C5 | H32 | 49.8° | 54.7° |
| O1 | C6 | N4 | C5 | 0.6° | 1.0° |
| O1 | C6 | N4 | C7 | 173.3° | 180.0° |
| O1 | C6 | C7 | C8 | 2.5° | 15.3° |
| O1 | C6 | C7 | H33 | 118.3° | 104.7° |
| O1 | C6 | C7 | H34 | 123.4° | 135.4° |
| O1 | C6 | N4 | H36 | 179.4° | 179.1° |
| C33 | C5 | C4 | N4 | 111.7° | 119.9° |
| C33 | C5 | C4 | H32 | 124.4° | 120.3° |
| C33 | C5 | N4 | H32 | 111.3° | 120.0° |
| C5 | C33 | N8 | C31 | 178.7° | 178.4° |
| C33 | C5 | N4 | C6 | 119.6° | 106.8° |
| C33 | C5 | C4 | H30 | 53.6° | 55.0° |
| C33 | C5 | C4 | H31 | 65.2° | 65.0° |
| C33 | C5 | N4 | H36 | 60.3° | 73.1° |
| C5 | C33 | N8 | H40 | 1.3° | 1.1° |
| C4 | C5 | N4 | H32 | 123.2° | 119.9° |
| C4 | C5 | C33 | N8 | 150.5° | 131.8° |
| C4 | C5 | N4 | C6 | 114.8° | 133.1° |
| C5 | C4 | C3 | H8 | 169.8° | 60.0° |
| C5 | C4 | C3 | H9 | 69.6° | 60.0° |
| C5 | C4 | H30 | H31 | 118.2° | 120.0° |
| C4 | C5 | N4 | H36 | 65.2° | 46.9° |
| N4 | C5 | C33 | N8 | 28.2° | 108.3° |
| C5 | N4 | C6 | H36 | 180.0° | 179.9° |
| C5 | N4 | C6 | C7 | 172.7° | 179.0° |
| N4 | C5 | C4 | H30 | 165.3° | 174.9° |
| N4 | C5 | C4 | H31 | 46.4° | 55.0° |
| C33 | N8 | C31 | H40 | 180.0° | 179.5° |
| C33 | N8 | C31 | C32 | 84.9° | 48.6° |
| C33 | N8 | C31 | H29 | 160.8° | 71.8° |
| N8 | C33 | C5 | H32 | 84.8° | 11.6° |
| N8 | C31 | C32 | H29 | 114.7° | 120.6° |
| N8 | C31 | C32 | N7 | 177.5° | 161.0° |
| N8 | C31 | C32 | O4 | 1.8° | 19.1° |
| N8 | C31 | C30 | H27 | 171.6° | 15.1° |
| N8 | C31 | C30 | H28 | 67.6° | 135.0° |
| O2 | C12 | N5 | C11 | 177.4° | 179.7° |
| O2 | C12 | N5 | C8 | 0.2° | 0.8° |
| O2 | C12 | C13 | H12 | 133.8° | 99.6° |
| O2 | C12 | C13 | H13 | 107.1° | 140.5° |
| C31 | C32 | N7 | O4 | 179.4° | 179.9° |
| C32 | C31 | C30 | H27 | 59.4° | 104.6° |
| C32 | C31 | C30 | H28 | 61.4° | 15.3° |
| C31 | C32 | N7 | H38 | 179.4° | 0.1° |
| C31 | C32 | N7 | H39 | 0.6° | 180.0° |
| C32 | C31 | N8 | H40 | 95.1° | 131.9° |
| C12 | N5 | C11 | C8 | 177.9° | 179.6° |
| C12 | N5 | C11 | C10 | 177.0° | 179.8° |
| C12 | N5 | C8 | C7 | 5.4° | 0.3° |
| C12 | N5 | C8 | C9 | 176.3° | 179.9° |
| C12 | N5 | C11 | H11 | 3.0° | 0.1° |
| N5 | C12 | C13 | H12 | 45.8° | 80.5° |
| N5 | C12 | C13 | H13 | 73.3° | 39.5° |
| N4 | C6 | C7 | C8 | 175.3° | 164.6° |
| C6 | N4 | C5 | H32 | 8.4° | 13.2° |
| N4 | C6 | C7 | H33 | 54.4° | 75.3° |
| N4 | C6 | C7 | H34 | 63.8° | 44.6° |
| C6 | C7 | C8 | N5 | 63.7° | 62.3° |
| C6 | C7 | C8 | H33 | 120.9° | 120.0° |
| C6 | C7 | C8 | H34 | 120.9° | 120.0° |
| C6 | C7 | C8 | C9 | 114.3° | 117.2° |
| C6 | C7 | H33 | H34 | 117.3° | 119.9° |
| C7 | C6 | N4 | H36 | 7.3° | 0.9° |
| N5 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | N5 | C8 | C7 | 176.9° | 180.0° |
| C11 | N5 | C8 | C9 | 1.4° | 0.4° |
| N5 | C11 | C10 | C9 | 0.0° | 0.1° |
| N5 | C11 | C10 | H10 | 180.0° | 179.7° |
| C8 | N5 | C11 | C10 | 0.9° | 0.2° |
| N5 | C8 | C7 | C9 | 177.9° | 179.5° |
| N5 | C8 | C9 | C10 | 1.2° | 0.5° |
| C8 | N5 | C11 | H11 | 179.2° | 179.7° |
| N5 | C8 | C7 | H33 | 57.2° | 57.7° |
| N5 | C8 | C7 | H34 | 175.4° | 177.7° |
| N5 | C8 | C9 | H35 | 178.8° | 179.6° |
| C11 | C10 | C9 | C8 | 0.7° | 0.3° |
| C11 | C10 | C9 | H10 | 180.0° | 179.6° |
| C11 | C10 | C9 | H35 | 179.3° | 179.8° |
| N7 | C32 | C31 | H29 | 62.8° | 40.4° |
| C32 | N7 | H38 | H39 | 180.0° | 179.9° |
| O4 | C32 | C31 | H29 | 116.5° | 139.6° |
| O4 | C32 | N7 | H38 | 0.0° | 180.0° |
| O4 | C32 | N7 | H39 | 180.0° | 0.1° |
| C7 | C8 | C9 | C10 | 176.9° | 179.9° |
| C8 | C7 | H33 | H34 | 117.2° | 120.0° |
| C7 | C8 | C9 | H35 | 3.1° | 0.0° |
| C8 | C9 | C10 | H35 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.3° | 180.0° |
| C9 | C8 | C7 | H33 | 124.8° | 122.8° |
| C9 | C8 | C7 | H34 | 6.6° | 2.8° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| H5 | N3 | C2 | H6 | 42.1° | 120.1° |
| H5 | N3 | C2 | H7 | 161.0° | 119.9° |
| H6 | C2 | C3 | H8 | 165.3° | 180.0° |
| H6 | C2 | C3 | H9 | 44.7° | 60.0° |
| H7 | C2 | C3 | H8 | 75.8° | 60.0° |
| H7 | C2 | C3 | H9 | 163.7° | 180.0° |
| H8 | C3 | C4 | H30 | 49.2° | 180.0° |
| H8 | C3 | C4 | H31 | 69.6° | 60.0° |
| H9 | C3 | C4 | H30 | 169.8° | 60.0° |
| H9 | C3 | C4 | H31 | 51.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.3° |
| H10 | C10 | C9 | H35 | 0.7° | 0.1° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| H17 | C17 | C20 | H2 | 0.2° | 0.0° |
| H21 | C24 | C25 | H22 | 1.4° | 0.1° |
| H22 | C25 | C26 | H23 | 1.1° | 0.1° |
| H23 | C26 | C27 | H24 | 0.6° | 0.1° |
| H27 | C30 | C31 | H29 | 53.7° | 135.0° |
| H28 | C30 | C31 | H29 | 174.5° | 105.1° |
| H29 | C31 | N8 | H40 | 19.1° | 107.7° |
| H30 | C4 | C5 | H32 | 70.8° | 65.3° |
| H31 | C4 | C5 | H32 | 170.4° | 174.7° |
| H32 | C5 | N4 | H36 | 171.6° | 166.9° |
