A1JMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| C2 | C5 | sing | 1.51Å | 1.59Å | |
| C5 | C6 | doub | 1.38Å | 1.55Å | Aromatic |
| C5 | C32 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.30Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.56Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.48Å | |
| C8 | C31 | sing | 1.39Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.37Å | 1.42Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.77Å | |
| C9 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| S1 | C10 | sing | 1.81Å | 1.86Å | |
| C10 | C11 | sing | 1.51Å | 1.58Å | |
| C11 | N2 | sing | 1.35Å | 1.48Å | |
| C11 | O1 | doub | 1.21Å | 1.20Å | |
| N3 | N4 | sing | 1.29Å | 1.44Å | Aromatic |
| N4 | C12 | doub | 1.30Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | N5 | sing | 1.46Å | 1.44Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | doub | 1.38Å | 1.29Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.53Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.55Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.36Å | |
| C17 | C18 | doub | 1.38Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.52Å | Aromatic |
| C19 | F2 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | doub | 1.38Å | 1.31Å | Aromatic |
| N5 | C21 | sing | 1.35Å | 1.49Å | |
| C21 | O2 | doub | 1.21Å | 1.18Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | sing | 1.51Å | 1.60Å | |
| C23 | C24 | doub | 1.34Å | 1.35Å | Aromatic |
| C23 | C30 | sing | 1.47Å | 1.49Å | Aromatic |
| C24 | N6 | sing | 1.37Å | 1.32Å | Aromatic |
| N6 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | C30 | sing | 1.41Å | 1.46Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | O3 | sing | 1.36Å | 1.36Å | |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.52Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| O3 | H28 | sing | 0.97Å | 0.95Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.9° | 109.4° |
| C1 | C2 | C4 | 109.5° | 109.5° |
| C1 | C2 | C5 | 112.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C2 | C4 | 110.3° | 109.5° |
| C3 | C2 | C5 | 107.0° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.4° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C4 | C2 | C5 | 107.2° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.4° |
| C2 | C4 | H8 | 109.5° | 109.4° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C2 | C5 | C6 | 117.6° | 119.9° |
| C2 | C5 | C32 | 121.6° | 119.9° |
| C6 | C5 | C32 | 120.8° | 120.1° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C5 | C6 | H10 | 120.2° | 120.0° |
| C5 | C32 | C31 | 119.6° | 120.1° |
| C5 | C32 | H31 | 120.2° | 120.0° |
| C6 | C7 | C8 | 119.2° | 120.0° |
| C7 | C6 | H10 | 120.2° | 120.0° |
| C6 | C7 | H11 | 120.4° | 120.0° |
| C7 | C8 | N1 | 119.7° | 120.1° |
| C7 | C8 | C31 | 121.4° | 119.8° |
| C8 | C7 | H11 | 120.4° | 120.0° |
| N1 | C8 | C31 | 117.4° | 120.1° |
| C8 | N1 | C9 | 132.9° | 127.2° |
| C8 | N1 | C12 | 121.0° | 127.2° |
| C8 | C31 | C32 | 119.1° | 119.9° |
| C8 | C31 | H30 | 120.5° | 120.0° |
| C9 | N1 | C12 | 106.1° | 105.6° |
| N1 | C9 | S1 | 127.1° | 126.5° |
| N1 | C9 | N3 | 109.1° | 107.0° |
| N1 | C12 | N4 | 110.3° | 107.3° |
| N1 | C12 | C13 | 124.1° | 126.3° |
| S1 | C9 | N3 | 123.9° | 126.5° |
| C9 | S1 | C10 | 112.7° | 100.0° |
| C9 | N3 | N4 | 108.1° | 109.9° |
| S1 | C10 | C11 | 115.0° | 109.5° |
| S1 | C10 | H12 | 108.1° | 109.5° |
| S1 | C10 | H13 | 108.1° | 109.5° |
| C10 | C11 | N2 | 119.0° | 120.0° |
| C10 | C11 | O1 | 119.2° | 120.1° |
| C11 | C10 | H12 | 108.1° | 109.5° |
| C11 | C10 | H13 | 108.1° | 109.5° |
| N2 | C11 | O1 | 121.8° | 119.9° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| N3 | N4 | C12 | 106.4° | 110.1° |
| N4 | C12 | C13 | 125.6° | 126.3° |
| C12 | C13 | C14 | 104.9° | 109.5° |
| C12 | C13 | N5 | 102.2° | 109.5° |
| C12 | C13 | H32 | 112.5° | 109.5° |
| C14 | C13 | N5 | 110.4° | 109.5° |
| C13 | C14 | C15 | 108.2° | 109.5° |
| C14 | C13 | H32 | 112.2° | 109.5° |
| C13 | C14 | H16 | 109.8° | 109.5° |
| C13 | C14 | H17 | 109.8° | 109.4° |
| C13 | N5 | C21 | 125.3° | 120.0° |
| C13 | N5 | H21 | 117.3° | 120.0° |
| N5 | C13 | H32 | 113.8° | 109.5° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C14 | C15 | C20 | 118.3° | 120.0° |
| C15 | C14 | H16 | 109.8° | 109.5° |
| C15 | C14 | H17 | 109.8° | 109.5° |
| C16 | C15 | C20 | 120.8° | 120.1° |
| C15 | C16 | C17 | 118.0° | 120.0° |
| C15 | C16 | H18 | 121.0° | 120.0° |
| C15 | C20 | C19 | 120.6° | 120.0° |
| C15 | C20 | H20 | 119.7° | 120.0° |
| C16 | C17 | F1 | 117.7° | 120.0° |
| C16 | C17 | C18 | 121.9° | 120.0° |
| C17 | C16 | H18 | 121.0° | 120.0° |
| F1 | C17 | C18 | 120.4° | 120.0° |
| C17 | C18 | C19 | 118.0° | 119.9° |
| C17 | C18 | H19 | 121.0° | 120.0° |
| C18 | C19 | F2 | 122.4° | 120.0° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | H19 | 121.0° | 120.1° |
| F2 | C19 | C20 | 117.1° | 120.0° |
| C19 | C20 | H20 | 119.7° | 120.0° |
| N5 | C21 | O2 | 121.4° | 120.0° |
| N5 | C21 | C22 | 117.3° | 120.0° |
| C21 | N5 | H21 | 117.3° | 120.0° |
| O2 | C21 | C22 | 121.0° | 120.0° |
| C21 | C22 | C23 | 105.6° | 109.5° |
| C21 | C22 | H22 | 110.4° | 109.5° |
| C21 | C22 | H23 | 110.4° | 109.4° |
| C22 | C23 | C24 | 130.6° | 126.5° |
| C22 | C23 | C30 | 115.6° | 126.5° |
| C23 | C22 | H22 | 110.4° | 109.5° |
| C23 | C22 | H23 | 110.5° | 109.5° |
| C24 | C23 | C30 | 112.9° | 107.0° |
| C23 | C24 | N6 | 102.8° | 110.0° |
| C23 | C24 | H24 | 128.6° | 125.0° |
| C23 | C30 | C25 | 101.8° | 106.1° |
| C23 | C30 | C29 | 135.5° | 134.0° |
| C24 | N6 | C25 | 118.9° | 109.9° |
| C24 | N6 | H25 | 120.5° | 125.1° |
| N6 | C24 | H24 | 128.6° | 125.0° |
| N6 | C25 | C26 | 137.7° | 133.4° |
| N6 | C25 | C30 | 103.3° | 107.1° |
| C25 | N6 | H25 | 120.6° | 125.0° |
| C26 | C25 | C30 | 118.9° | 119.5° |
| C25 | C26 | C27 | 119.3° | 120.0° |
| C25 | C26 | H26 | 120.4° | 120.0° |
| C25 | C30 | C29 | 122.6° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.6° |
| C27 | C26 | H26 | 120.3° | 120.0° |
| C26 | C27 | H27 | 120.1° | 119.7° |
| C27 | C28 | O3 | 119.5° | 119.9° |
| C27 | C28 | C29 | 123.4° | 120.2° |
| C28 | C27 | H27 | 120.1° | 119.7° |
| O3 | C28 | C29 | 117.1° | 119.9° |
| C28 | O3 | H28 | 109.5° | 113.9° |
| C28 | C29 | C30 | 115.8° | 119.6° |
| C28 | C29 | H29 | 122.1° | 120.2° |
| C30 | C29 | H29 | 122.1° | 120.2° |
| C32 | C31 | H30 | 120.4° | 120.1° |
| C31 | C32 | H31 | 120.2° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H14 | N2 | H15 | 120.0° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.6° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.8° | 120.0° |
| C1 | C2 | C3 | C5 | 122.9° | 120.0° |
| C1 | C2 | C4 | C5 | 122.8° | 120.0° |
| C1 | C2 | C5 | C6 | 170.3° | 60.0° |
| C1 | C2 | C5 | C32 | 7.9° | 120.4° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C4 | H7 | 180.0° | 60.1° |
| C1 | C2 | C4 | H8 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 59.9° |
| C3 | C2 | C4 | C5 | 116.2° | 120.0° |
| C3 | C2 | C5 | C6 | 68.7° | 59.9° |
| C3 | C2 | C5 | C32 | 113.1° | 119.7° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 119.9° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 59.0° | 180.0° |
| C3 | C2 | C4 | H8 | 178.9° | 60.1° |
| C3 | C2 | C4 | H9 | 61.1° | 60.0° |
| C4 | C2 | C5 | C6 | 49.7° | 179.9° |
| C4 | C2 | C5 | C32 | 128.6° | 0.3° |
| C4 | C2 | C1 | H1 | 58.7° | 180.0° |
| C4 | C2 | C1 | H2 | 178.7° | 60.1° |
| C4 | C2 | C1 | H3 | 61.3° | 59.9° |
| C4 | C2 | C3 | H4 | 59.2° | 60.0° |
| C4 | C2 | C3 | H5 | 60.8° | 60.0° |
| C4 | C2 | C3 | H6 | 179.2° | 180.0° |
| C2 | C4 | H7 | H8 | 120.0° | 119.9° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C2 | C5 | C6 | C32 | 178.2° | 179.6° |
| C2 | C5 | C6 | C7 | 177.3° | 180.0° |
| C2 | C5 | C32 | C31 | 175.2° | 179.8° |
| C5 | C2 | C1 | H1 | 60.6° | 60.0° |
| C5 | C2 | C1 | H2 | 59.4° | 60.0° |
| C5 | C2 | C1 | H3 | 179.4° | 180.0° |
| C5 | C2 | C3 | H4 | 57.1° | 180.0° |
| C5 | C2 | C3 | H5 | 177.1° | 60.1° |
| C5 | C2 | C3 | H6 | 62.9° | 60.0° |
| C5 | C2 | C4 | H7 | 57.2° | 60.0° |
| C5 | C2 | C4 | H8 | 62.7° | 60.0° |
| C5 | C2 | C4 | H9 | 177.3° | 180.0° |
| C2 | C5 | C6 | H10 | 2.7° | 0.0° |
| C2 | C5 | C32 | H31 | 4.8° | 0.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.5° | 0.0° |
| C6 | C5 | C32 | C31 | 3.0° | 0.6° |
| C5 | C6 | C7 | H11 | 176.5° | 179.9° |
| C6 | C5 | C32 | H31 | 177.1° | 179.7° |
| C32 | C5 | C6 | C7 | 0.9° | 0.4° |
| C5 | C32 | C31 | C8 | 0.2° | 0.5° |
| C5 | C32 | C31 | H31 | 180.0° | 179.7° |
| C32 | C5 | C6 | H10 | 179.0° | 179.7° |
| C5 | C32 | C31 | H30 | 179.8° | 179.6° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 172.1° | 180.0° |
| C6 | C7 | C8 | C31 | 6.4° | 0.0° |
| C7 | C8 | N1 | C31 | 166.3° | 180.0° |
| C7 | C8 | N1 | C9 | 92.0° | 65.0° |
| C7 | C8 | N1 | C12 | 88.7° | 115.3° |
| C7 | C8 | C31 | C32 | 4.3° | 0.2° |
| C8 | C7 | C6 | H10 | 176.5° | 180.0° |
| C7 | C8 | C31 | H30 | 175.7° | 180.0° |
| C8 | N1 | C9 | C12 | 179.4° | 179.7° |
| C8 | N1 | C9 | S1 | 0.0° | 0.3° |
| C8 | N1 | C9 | N3 | 179.9° | 179.8° |
| C8 | N1 | C12 | N4 | 179.6° | 179.7° |
| C8 | N1 | C12 | C13 | 1.6° | 0.3° |
| N1 | C8 | C31 | C32 | 170.4° | 179.8° |
| N1 | C8 | C7 | H11 | 7.8° | 0.0° |
| N1 | C8 | C31 | H30 | 9.6° | 0.1° |
| C31 | C8 | N1 | C9 | 101.7° | 114.9° |
| C31 | C8 | N1 | C12 | 77.6° | 64.7° |
| C8 | C31 | C32 | H30 | 180.0° | 179.8° |
| C31 | C8 | C7 | H11 | 173.6° | 180.0° |
| C8 | C31 | C32 | H31 | 179.8° | 179.8° |
| N1 | C9 | S1 | N3 | 179.9° | 179.9° |
| N1 | C9 | S1 | C10 | 38.1° | 180.0° |
| N1 | C9 | N3 | N4 | 0.1° | 0.1° |
| C9 | N1 | C12 | N4 | 1.0° | 0.1° |
| C9 | N1 | C12 | C13 | 179.0° | 180.0° |
| C12 | N1 | C9 | S1 | 179.4° | 180.0° |
| C12 | N1 | C9 | N3 | 0.5° | 0.1° |
| N1 | C12 | N4 | N3 | 1.0° | 0.0° |
| N1 | C12 | N4 | C13 | 177.9° | 180.0° |
| N1 | C12 | C13 | C14 | 106.3° | 105.0° |
| N1 | C12 | C13 | N5 | 138.4° | 135.0° |
| N1 | C12 | C13 | H32 | 16.0° | 15.0° |
| C9 | S1 | C10 | C11 | 72.6° | 180.0° |
| S1 | C9 | N3 | N4 | 180.0° | 180.0° |
| C9 | S1 | C10 | H12 | 48.2° | 60.0° |
| C9 | S1 | C10 | H13 | 166.6° | 60.1° |
| N3 | C9 | S1 | C10 | 141.8° | 0.0° |
| C9 | N3 | N4 | C12 | 0.7° | 0.0° |
| S1 | C10 | C11 | H12 | 120.8° | 120.0° |
| S1 | C10 | C11 | H13 | 120.8° | 120.0° |
| S1 | C10 | C11 | N2 | 93.6° | 180.0° |
| S1 | C10 | C11 | O1 | 88.5° | 0.0° |
| S1 | C10 | H12 | H13 | 117.5° | 120.0° |
| C10 | C11 | N2 | O1 | 177.9° | 179.9° |
| C10 | C11 | N2 | H14 | 177.8° | 0.1° |
| C10 | C11 | N2 | H15 | 2.2° | 180.0° |
| C11 | C10 | H12 | H13 | 117.5° | 120.0° |
| C11 | N2 | H14 | H15 | 180.0° | 179.9° |
| N2 | C11 | C10 | H12 | 145.6° | 60.0° |
| N2 | C11 | C10 | H13 | 27.2° | 60.0° |
| O1 | C11 | N2 | H14 | 0.0° | 180.0° |
| O1 | C11 | N2 | H15 | 180.0° | 0.1° |
| O1 | C11 | C10 | H12 | 32.3° | 120.0° |
| O1 | C11 | C10 | H13 | 150.7° | 119.9° |
| N3 | N4 | C12 | C13 | 179.0° | 180.0° |
| N4 | C12 | C13 | C14 | 71.4° | 75.0° |
| N4 | C12 | C13 | N5 | 43.9° | 45.0° |
| N4 | C12 | C13 | H32 | 166.4° | 165.0° |
| C12 | C13 | C14 | N5 | 109.4° | 120.0° |
| C12 | C13 | C14 | H32 | 122.5° | 120.0° |
| C12 | C13 | N5 | H32 | 121.6° | 120.0° |
| C12 | C13 | C14 | C15 | 157.6° | 175.0° |
| C12 | C13 | N5 | C21 | 118.0° | 155.0° |
| C12 | C13 | N5 | H21 | 62.1° | 25.0° |
| C12 | C13 | C14 | H16 | 82.6° | 65.0° |
| C12 | C13 | C14 | H17 | 37.9° | 55.0° |
| C14 | C13 | N5 | H32 | 127.2° | 120.0° |
| C13 | C14 | C15 | H16 | 119.8° | 120.0° |
| C13 | C14 | C15 | H17 | 119.8° | 120.0° |
| C13 | C14 | C15 | C16 | 79.4° | 90.0° |
| C13 | C14 | C15 | C20 | 95.1° | 90.3° |
| C14 | C13 | N5 | C21 | 130.8° | 85.0° |
| C14 | C13 | N5 | H21 | 49.1° | 95.0° |
| C13 | C14 | H16 | H17 | 120.6° | 119.9° |
| N5 | C13 | C14 | C15 | 93.0° | 65.0° |
| C13 | N5 | C21 | H21 | 180.0° | 180.0° |
| C13 | N5 | C21 | O2 | 6.0° | 0.0° |
| C13 | N5 | C21 | C22 | 179.7° | 180.0° |
| N5 | C13 | C14 | H16 | 26.8° | 55.0° |
| N5 | C13 | C14 | H17 | 147.3° | 175.0° |
| C14 | C15 | C16 | C20 | 174.4° | 179.7° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C14 | C15 | C20 | C19 | 179.0° | 179.7° |
| C15 | C14 | C13 | H32 | 35.2° | 55.0° |
| C15 | C14 | H16 | H17 | 120.6° | 120.0° |
| C14 | C15 | C16 | H18 | 0.1° | 0.0° |
| C14 | C15 | C20 | H20 | 1.0° | 0.0° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | F1 | 177.9° | 180.0° |
| C15 | C16 | C17 | C18 | 3.5° | 0.0° |
| C16 | C15 | C20 | C19 | 4.5° | 0.6° |
| C16 | C15 | C14 | H16 | 160.8° | 30.0° |
| C16 | C15 | C14 | H17 | 40.4° | 150.0° |
| C16 | C15 | C20 | H20 | 175.5° | 179.7° |
| C20 | C15 | C16 | C17 | 5.5° | 0.3° |
| C15 | C20 | C19 | C18 | 0.8° | 0.6° |
| C15 | C20 | C19 | F2 | 178.8° | 179.7° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C15 | C14 | H16 | 24.7° | 149.7° |
| C20 | C15 | C14 | H17 | 145.1° | 29.7° |
| C20 | C15 | C16 | H18 | 174.5° | 179.7° |
| C16 | C17 | F1 | C18 | 178.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | NaN° |
| C16 | C17 | C18 | H19 | 179.9° | 179.9° |
| F1 | C17 | C18 | C19 | 178.5° | 180.0° |
| F1 | C17 | C16 | H18 | 2.0° | 0.0° |
| F1 | C17 | C18 | H19 | 1.5° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C17 | C18 | C19 | F2 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 1.2° | 0.3° |
| C18 | C17 | C16 | H18 | 176.5° | 180.0° |
| C18 | C19 | F2 | C20 | 179.5° | 179.7° |
| C18 | C19 | C20 | H20 | 179.2° | 179.7° |
| F2 | C19 | C18 | H19 | 0.8° | 0.1° |
| F2 | C19 | C20 | H20 | 1.2° | 0.0° |
| C20 | C19 | C18 | H19 | 178.8° | 179.8° |
| N5 | C21 | O2 | C22 | 174.1° | 180.0° |
| N5 | C21 | C22 | C23 | 118.0° | 180.0° |
| C21 | N5 | C13 | H32 | 3.6° | 35.0° |
| N5 | C21 | C22 | H22 | 122.6° | 60.0° |
| N5 | C21 | C22 | H23 | 1.4° | 60.0° |
| O2 | C21 | C22 | C23 | 56.4° | 0.1° |
| O2 | C21 | N5 | H21 | 174.0° | 180.0° |
| O2 | C21 | C22 | H22 | 63.0° | 120.0° |
| O2 | C21 | C22 | H23 | 175.8° | 120.0° |
| C21 | C22 | C23 | H22 | 119.4° | 120.0° |
| C21 | C22 | C23 | H23 | 119.4° | 120.0° |
| C21 | C22 | C23 | C24 | 70.7° | 95.0° |
| C21 | C22 | C23 | C30 | 97.9° | 84.7° |
| C22 | C21 | N5 | H21 | 0.3° | 0.0° |
| C21 | C22 | H22 | H23 | 121.7° | 120.0° |
| C22 | C23 | C24 | C30 | 168.8° | 179.7° |
| C22 | C23 | C24 | N6 | 174.5° | 180.0° |
| C22 | C23 | C30 | C25 | 175.8° | 179.9° |
| C22 | C23 | C30 | C29 | 8.6° | 0.3° |
| C23 | C22 | H22 | H23 | 121.8° | 120.0° |
| C22 | C23 | C24 | H24 | 5.5° | 0.0° |
| C23 | C24 | N6 | H24 | 180.0° | 180.0° |
| C23 | C24 | N6 | C25 | 4.3° | 0.0° |
| C24 | C23 | C30 | C25 | 5.2° | 0.4° |
| C24 | C23 | C30 | C29 | 179.2° | 180.0° |
| C23 | C24 | N6 | H25 | 175.7° | 179.8° |
| C24 | C23 | C22 | H22 | 169.9° | 145.0° |
| C24 | C23 | C22 | H23 | 48.7° | 25.0° |
| C30 | C23 | C24 | N6 | 5.7° | 0.2° |
| C23 | C30 | C25 | N6 | 2.3° | 0.4° |
| C23 | C30 | C25 | C26 | 175.1° | 179.6° |
| C23 | C30 | C25 | C29 | 176.4° | 179.6° |
| C23 | C30 | C29 | C28 | 174.8° | 179.5° |
| C30 | C23 | C22 | H22 | 21.5° | 35.3° |
| C30 | C23 | C22 | H23 | 142.7° | 155.3° |
| C30 | C23 | C24 | H24 | 174.3° | 179.7° |
| C23 | C30 | C29 | H29 | 5.2° | 0.4° |
| C24 | N6 | C25 | H25 | 180.0° | 179.8° |
| C24 | N6 | C25 | C26 | 177.8° | 179.7° |
| C24 | N6 | C25 | C30 | 1.1° | 0.2° |
| N6 | C25 | C26 | C30 | 176.3° | 180.0° |
| N6 | C25 | C26 | C27 | 177.4° | 180.0° |
| N6 | C25 | C30 | C29 | 178.7° | 180.0° |
| C25 | N6 | C24 | H24 | 175.7° | 180.0° |
| N6 | C25 | C26 | H26 | 2.6° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C25 | C30 | C29 | 1.2° | 0.1° |
| C26 | C25 | N6 | H25 | 2.2° | 0.1° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| C30 | C25 | C26 | C27 | 1.1° | 0.0° |
| C25 | C30 | C29 | C28 | 0.1° | 0.1° |
| C30 | C25 | N6 | H25 | 178.9° | 180.0° |
| C30 | C25 | C26 | H26 | 178.9° | 180.0° |
| C25 | C30 | C29 | H29 | 179.9° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | O3 | 179.8° | 180.0° |
| C26 | C27 | C28 | C29 | 1.2° | 0.0° |
| C27 | C28 | O3 | C29 | 178.6° | 180.0° |
| C27 | C28 | C29 | C30 | 1.1° | 0.0° |
| C27 | C28 | O3 | H28 | 180.0° | 90.0° |
| C28 | C27 | C26 | H26 | 179.9° | 180.0° |
| C27 | C28 | C29 | H29 | 178.9° | 179.9° |
| O3 | C28 | C29 | C30 | 179.7° | 179.9° |
| O3 | C28 | C27 | H27 | 0.2° | 0.0° |
| O3 | C28 | C29 | H29 | 0.3° | 0.1° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C29 | C28 | O3 | H28 | 1.4° | 90.0° |
| C29 | C28 | C27 | H27 | 178.8° | 180.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.1° |
| H4 | C3 | H5 | H6 | 120.0° | 120.1° |
| H7 | C4 | H8 | H9 | 120.0° | 120.1° |
| H21 | N5 | C13 | H32 | 176.4° | 145.0° |
| H10 | C6 | C7 | H11 | 3.5° | 0.0° |
| H25 | N6 | C24 | H24 | 4.3° | 0.3° |
| H32 | C13 | C14 | H16 | 155.0° | 175.0° |
| H32 | C13 | C14 | H17 | 84.6° | 65.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H30 | C31 | C32 | H31 | 0.2° | 0.1° |
