A1IJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C14 | sing | 1.43Å | 1.43Å | |
| C20 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| N9 | C21 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| N8 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | O9 | sing | 1.43Å | 1.42Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| O5 | P1 | doub | 1.48Å | 1.49Å | |
| C21 | N10 | sing | 1.38Å | 1.33Å | |
| C21 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | N7 | sing | 1.35Å | 1.39Å | Aromatic |
| O4 | P1 | sing | 1.61Å | 1.62Å | |
| O4 | C12 | sing | 1.43Å | 1.46Å | |
| N6 | C16 | sing | 1.46Å | 1.47Å | |
| N6 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| C16 | O7 | sing | 1.44Å | 1.41Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | O7 | sing | 1.44Å | 1.45Å | |
| P1 | O6 | sing | 1.61Å | 1.49Å | |
| P1 | O3 | sing | 1.61Å | 1.63Å | |
| N7 | C19 | doub | 1.30Å | 1.31Å | Aromatic |
| N5 | C4 | sing | 1.38Å | 1.33Å | |
| C4 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| O3 | C8 | sing | 1.43Å | 1.44Å | |
| N2 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.38Å | Aromatic |
| N3 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C9 | C8 | sing | 1.55Å | 1.55Å | |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| C9 | C6 | sing | 1.54Å | 1.53Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C3 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | O1 | sing | 1.44Å | 1.42Å | |
| C7 | O1 | sing | 1.44Å | 1.45Å | |
| C7 | C10 | sing | 1.53Å | 1.52Å | |
| S1 | C10 | sing | 1.81Å | 1.81Å | |
| S1 | C11 | sing | 1.81Å | 1.79Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| O8 | H22 | sing | 0.97Å | 0.95Å | |
| O9 | H23 | sing | 0.97Å | 0.95Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| N10 | H26 | sing | 0.97Å | 1.00Å | |
| N10 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C14 | C15 | 115.9° | 110.5° |
| O8 | C14 | C13 | 110.0° | 110.5° |
| O8 | C14 | H19 | 110.8° | 110.5° |
| C14 | O8 | H22 | 109.5° | 114.0° |
| N9 | C20 | N8 | 129.6° | 122.4° |
| C20 | N9 | C21 | 117.7° | 121.2° |
| N9 | C20 | H25 | 115.2° | 118.8° |
| C20 | N8 | C17 | 111.2° | 120.6° |
| N8 | C20 | H25 | 115.2° | 118.8° |
| N9 | C21 | N10 | 118.7° | 120.8° |
| N9 | C21 | C18 | 117.9° | 118.5° |
| C15 | C14 | C13 | 100.8° | 104.2° |
| C14 | C15 | O9 | 111.9° | 110.9° |
| C14 | C15 | C16 | 99.8° | 102.1° |
| C15 | C14 | H19 | 109.5° | 110.5° |
| C14 | C15 | H20 | 111.0° | 110.9° |
| C14 | C13 | C12 | 115.3° | 109.9° |
| C14 | C13 | O7 | 105.1° | 107.3° |
| C14 | C13 | H18 | 108.5° | 110.0° |
| C13 | C14 | H19 | 109.3° | 110.5° |
| N8 | C17 | C18 | 126.2° | 119.1° |
| N8 | C17 | N6 | 127.6° | 134.9° |
| O9 | C15 | C16 | 109.8° | 110.9° |
| O9 | C15 | H20 | 112.7° | 110.8° |
| C15 | O9 | H23 | 109.5° | 114.0° |
| C15 | C16 | N6 | 117.4° | 110.6° |
| C15 | C16 | O7 | 106.1° | 103.5° |
| C16 | C15 | H20 | 110.9° | 111.0° |
| C15 | C16 | H21 | 107.4° | 110.6° |
| O5 | P1 | O4 | 102.4° | 109.4° |
| O5 | P1 | O6 | 121.0° | 109.5° |
| O5 | P1 | O3 | 111.9° | 109.5° |
| N10 | C21 | C18 | 123.3° | 120.7° |
| C21 | N10 | H26 | 109.5° | 120.0° |
| C21 | N10 | H27 | 109.5° | 120.0° |
| C21 | C18 | C17 | 117.4° | 118.1° |
| C21 | C18 | N7 | 132.0° | 134.7° |
| C18 | C17 | N6 | 106.2° | 106.0° |
| C17 | C18 | N7 | 110.6° | 107.2° |
| C17 | N6 | C16 | 127.6° | 126.3° |
| C17 | N6 | C19 | 105.5° | 107.4° |
| C18 | N7 | C19 | 103.9° | 109.5° |
| P1 | O4 | C12 | 122.2° | 123.0° |
| O4 | P1 | O6 | 114.1° | 109.5° |
| O4 | P1 | O3 | 95.8° | 109.5° |
| O4 | C12 | C13 | 109.0° | 109.5° |
| O4 | C12 | H16 | 109.6° | 109.5° |
| O4 | C12 | H17 | 109.6° | 109.5° |
| C16 | N6 | C19 | 126.9° | 126.3° |
| N6 | C16 | O7 | 108.4° | 110.6° |
| N6 | C16 | H21 | 108.2° | 110.7° |
| N6 | C19 | N7 | 113.8° | 110.0° |
| N6 | C19 | H24 | 123.1° | 124.9° |
| C16 | O7 | C13 | 109.3° | 107.0° |
| O7 | C16 | H21 | 109.0° | 110.6° |
| C12 | C13 | O7 | 109.6° | 109.9° |
| C13 | C12 | H16 | 109.6° | 109.5° |
| C13 | C12 | H17 | 109.6° | 109.4° |
| C12 | C13 | H18 | 108.7° | 109.9° |
| O7 | C13 | H18 | 109.6° | 109.8° |
| O6 | P1 | O3 | 108.7° | 109.5° |
| P1 | O6 | H10 | 109.5° | 114.0° |
| P1 | O3 | C8 | 117.4° | 123.0° |
| N7 | C19 | H24 | 123.1° | 125.1° |
| N5 | C4 | N2 | 119.1° | 120.8° |
| N5 | C4 | C1 | 123.0° | 120.8° |
| C4 | N5 | H3 | 109.5° | 120.0° |
| C4 | N5 | H4 | 109.4° | 120.0° |
| N2 | C4 | C1 | 117.9° | 118.5° |
| C4 | N2 | C3 | 117.7° | 121.2° |
| C4 | C1 | N3 | 132.9° | 134.7° |
| C4 | C1 | C2 | 117.5° | 118.1° |
| O3 | C8 | C9 | 113.7° | 110.6° |
| O3 | C8 | C7 | 110.6° | 110.5° |
| O3 | C8 | H7 | 111.9° | 110.5° |
| N2 | C3 | N1 | 129.4° | 122.5° |
| N2 | C3 | H1 | 115.3° | 118.7° |
| N3 | C1 | C2 | 109.5° | 107.2° |
| C1 | N3 | C5 | 104.9° | 109.5° |
| C1 | C2 | N1 | 126.3° | 119.1° |
| C1 | C2 | N4 | 105.5° | 106.0° |
| N3 | C5 | N4 | 112.9° | 110.0° |
| N3 | C5 | H2 | 123.5° | 125.0° |
| C8 | C9 | O2 | 112.4° | 110.5° |
| C8 | C9 | C6 | 102.1° | 104.1° |
| C9 | C8 | C7 | 99.2° | 104.0° |
| C9 | C8 | H7 | 110.3° | 110.5° |
| C8 | C9 | H8 | 109.6° | 110.5° |
| O2 | C9 | C6 | 111.1° | 110.5° |
| O2 | C9 | H8 | 111.4° | 110.4° |
| C9 | O2 | H9 | 109.5° | 114.0° |
| C9 | C6 | N4 | 112.7° | 110.4° |
| C9 | C6 | O1 | 106.4° | 104.8° |
| C9 | C6 | H5 | 109.0° | 110.5° |
| C6 | C9 | H8 | 109.8° | 110.7° |
| C8 | C7 | O1 | 104.0° | 104.8° |
| C8 | C7 | C10 | 117.0° | 110.4° |
| C8 | C7 | H6 | 107.5° | 110.5° |
| C7 | C8 | H7 | 110.5° | 110.5° |
| C3 | N1 | C2 | 110.8° | 120.7° |
| N1 | C3 | H1 | 115.3° | 118.8° |
| N1 | C2 | N4 | 127.7° | 135.0° |
| C2 | N4 | C5 | 107.1° | 107.4° |
| C2 | N4 | C6 | 126.5° | 126.2° |
| C5 | N4 | C6 | 126.3° | 126.3° |
| N4 | C5 | H2 | 123.5° | 125.0° |
| N4 | C6 | O1 | 108.4° | 110.3° |
| N4 | C6 | H5 | 109.7° | 110.3° |
| C6 | O1 | C7 | 109.8° | 105.3° |
| O1 | C6 | H5 | 110.6° | 110.4° |
| O1 | C7 | C10 | 111.9° | 110.4° |
| O1 | C7 | H6 | 108.6° | 110.4° |
| C7 | C10 | S1 | 115.8° | 109.5° |
| C10 | C7 | H6 | 107.6° | 110.3° |
| C7 | C10 | H11 | 107.9° | 109.5° |
| C7 | C10 | H12 | 107.9° | 109.5° |
| C10 | S1 | C11 | 100.0° | 103.0° |
| S1 | C10 | H11 | 107.9° | 109.5° |
| S1 | C10 | H12 | 107.8° | 109.4° |
| S1 | C11 | H13 | 109.5° | 109.5° |
| S1 | C11 | H14 | 109.5° | 109.5° |
| S1 | C11 | H15 | 109.5° | 109.4° |
| H3 | N5 | H4 | 109.5° | 120.0° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H26 | N10 | H27 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C14 | C15 | C13 | 118.7° | 118.7° |
| O8 | C14 | C15 | H19 | 126.2° | 122.7° |
| O8 | C14 | C13 | H19 | 121.8° | 122.6° |
| O8 | C14 | C15 | O9 | 44.4° | 20.4° |
| O8 | C14 | C15 | C16 | 160.5° | 97.8° |
| O8 | C14 | C13 | C12 | 82.9° | 119.9° |
| O8 | C14 | C13 | O7 | 156.4° | 120.7° |
| O8 | C14 | C13 | H18 | 39.2° | 1.3° |
| O8 | C14 | C15 | H20 | 82.4° | 143.9° |
| N9 | C20 | N8 | H25 | 180.0° | 179.9° |
| N9 | C20 | N8 | C17 | 0.8° | 0.1° |
| C20 | N9 | C21 | N10 | 179.3° | 180.0° |
| C20 | N9 | C21 | C18 | 2.4° | 0.1° |
| N8 | C20 | N9 | C21 | 2.5° | 0.1° |
| C20 | N8 | C17 | C18 | 0.9° | 0.1° |
| C20 | N8 | C17 | N6 | 177.6° | 180.0° |
| N9 | C21 | N10 | C18 | 176.7° | 179.9° |
| N9 | C21 | C18 | C17 | 1.0° | 0.1° |
| N9 | C21 | C18 | N7 | 178.4° | 180.0° |
| C21 | N9 | C20 | H25 | 177.5° | 180.0° |
| N9 | C21 | N10 | H26 | 0.0° | 0.1° |
| N9 | C21 | N10 | H27 | 120.0° | 179.9° |
| C15 | C14 | C13 | H19 | 115.3° | 118.7° |
| C14 | C15 | O9 | C16 | 109.9° | 112.7° |
| C14 | C15 | O9 | H20 | 125.9° | 123.6° |
| C14 | C15 | C16 | H20 | 117.1° | 118.2° |
| C14 | C15 | C16 | N6 | 83.9° | 155.5° |
| C14 | C15 | C16 | O7 | 37.5° | 37.0° |
| C15 | C14 | C13 | C12 | 154.2° | 121.4° |
| C15 | C14 | C13 | O7 | 33.5° | 2.0° |
| C15 | C14 | C13 | H18 | 83.7° | 117.4° |
| C14 | C15 | C16 | H21 | 153.9° | 81.5° |
| C15 | C14 | O8 | H22 | 180.0° | 61.5° |
| C14 | C15 | O9 | H23 | 180.0° | 61.5° |
| C13 | C14 | C15 | O9 | 74.2° | 139.1° |
| C13 | C14 | C15 | C16 | 41.9° | 20.9° |
| C14 | C13 | C12 | O4 | 42.2° | 175.7° |
| C14 | C13 | O7 | C16 | 10.4° | 26.5° |
| C14 | C13 | C12 | O7 | 118.2° | 117.8° |
| C14 | C13 | C12 | H18 | 122.1° | 121.2° |
| C14 | C13 | O7 | H18 | 116.4° | 119.5° |
| C14 | C13 | C12 | H16 | 77.8° | 64.3° |
| C14 | C13 | C12 | H17 | 162.1° | 55.7° |
| C13 | C14 | C15 | H20 | 159.0° | 97.4° |
| C13 | C14 | O8 | H22 | 66.5° | 176.3° |
| N8 | C17 | C18 | C21 | 0.7° | 0.1° |
| N8 | C17 | C18 | N6 | 177.3° | 180.0° |
| N8 | C17 | C18 | N7 | 179.7° | 180.0° |
| N8 | C17 | N6 | C16 | 1.0° | 0.0° |
| N8 | C17 | N6 | C19 | 179.5° | 179.8° |
| C17 | N8 | C20 | H25 | 179.2° | 180.0° |
| O9 | C15 | C16 | H20 | 125.2° | 123.6° |
| O9 | C15 | C16 | N6 | 158.5° | 86.3° |
| O9 | C15 | C16 | O7 | 80.2° | 155.2° |
| O9 | C15 | C14 | H19 | 170.6° | 102.2° |
| O9 | C15 | C16 | H21 | 36.3° | 36.7° |
| C15 | C16 | N6 | C17 | 65.4° | 85.3° |
| C15 | C16 | N6 | O7 | 120.1° | 114.1° |
| C15 | C16 | N6 | H21 | 121.8° | 123.0° |
| C15 | C16 | N6 | C19 | 116.5° | 95.0° |
| C15 | C16 | O7 | H21 | 115.4° | 118.5° |
| C15 | C16 | O7 | C13 | 17.1° | 40.1° |
| C16 | C15 | C14 | H19 | 73.3° | 139.5° |
| C16 | C15 | O9 | H23 | 70.1° | 174.2° |
| O5 | P1 | O4 | O6 | 132.5° | 120.0° |
| O5 | P1 | O4 | O3 | 114.0° | 120.0° |
| O5 | P1 | O4 | C12 | 145.2° | 55.0° |
| O5 | P1 | O6 | O3 | 131.5° | 120.0° |
| O5 | P1 | O3 | C8 | 65.3° | 55.1° |
| O5 | P1 | O6 | H10 | 0.0° | 180.0° |
| N10 | C21 | C18 | C17 | 177.8° | 180.0° |
| N10 | C21 | C18 | N7 | 1.7° | 0.1° |
| C21 | N10 | H26 | H27 | 120.0° | 180.0° |
| C21 | C18 | C17 | N7 | 179.6° | 179.9° |
| C21 | C18 | C17 | N6 | 178.0° | 180.0° |
| C21 | C18 | N7 | C19 | 178.9° | 179.7° |
| C18 | C21 | N10 | H26 | 176.7° | 180.0° |
| C18 | C21 | N10 | H27 | 63.2° | 0.1° |
| C18 | C17 | N6 | C16 | 176.2° | 180.0° |
| C18 | C17 | N6 | C19 | 2.2° | 0.3° |
| C17 | C18 | N7 | C19 | 1.6° | 0.3° |
| N6 | C17 | C18 | N7 | 2.4° | 0.0° |
| C17 | N6 | C16 | C19 | 178.1° | 179.7° |
| C17 | N6 | C16 | O7 | 174.4° | 160.6° |
| C17 | N6 | C19 | N7 | 1.3° | 0.4° |
| C17 | N6 | C16 | H21 | 56.3° | 37.7° |
| C17 | N6 | C19 | H24 | 178.7° | 179.7° |
| C18 | N7 | C19 | N6 | 0.1° | 0.4° |
| C18 | N7 | C19 | H24 | 179.8° | 179.7° |
| P1 | O4 | C12 | C13 | 171.3° | 180.0° |
| O4 | P1 | O6 | O3 | 105.6° | 120.0° |
| O4 | P1 | O3 | C8 | 171.2° | 175.0° |
| O4 | P1 | O6 | H10 | 122.9° | 60.1° |
| P1 | O4 | C12 | H16 | 68.7° | 60.0° |
| P1 | O4 | C12 | H17 | 51.4° | 60.0° |
| O4 | C12 | C13 | H16 | 119.9° | 120.0° |
| O4 | C12 | C13 | H17 | 119.9° | 120.0° |
| O4 | C12 | C13 | O7 | 76.1° | 66.4° |
| C12 | O4 | P1 | O6 | 12.7° | 65.0° |
| C12 | O4 | P1 | O3 | 100.8° | 175.0° |
| O4 | C12 | H16 | H17 | 120.2° | 120.0° |
| O4 | C12 | C13 | H18 | 164.2° | 54.5° |
| N6 | C16 | O7 | H21 | 117.6° | 123.0° |
| N6 | C16 | O7 | C13 | 109.8° | 158.6° |
| C16 | N6 | C19 | N7 | 177.1° | 179.8° |
| N6 | C16 | C15 | H20 | 33.3° | 37.3° |
| C16 | N6 | C19 | H24 | 2.9° | 0.0° |
| C19 | N6 | C16 | O7 | 3.7° | 19.0° |
| N6 | C19 | N7 | H24 | 180.0° | 179.9° |
| C19 | N6 | C16 | H21 | 121.7° | 142.0° |
| C16 | O7 | C13 | C12 | 134.8° | 145.9° |
| C16 | O7 | C13 | H18 | 106.0° | 93.0° |
| O7 | C16 | C15 | H20 | 154.6° | 81.2° |
| C12 | C13 | O7 | H18 | 119.2° | 121.0° |
| C13 | C12 | H16 | H17 | 120.2° | 120.0° |
| C12 | C13 | C14 | H19 | 38.9° | 2.7° |
| O7 | C13 | C12 | H16 | 164.0° | 53.6° |
| O7 | C13 | C12 | H17 | 43.9° | 173.5° |
| O7 | C13 | C14 | H19 | 81.8° | 116.7° |
| C13 | O7 | C16 | H21 | 132.5° | 78.5° |
| O6 | P1 | O3 | C8 | 70.9° | 65.0° |
| P1 | O3 | C8 | C9 | 132.1° | 125.3° |
| P1 | O3 | C8 | C7 | 117.4° | 120.0° |
| P1 | O3 | C8 | H7 | 6.2° | 2.6° |
| O3 | P1 | O6 | H10 | 131.5° | 60.0° |
| N5 | C4 | N2 | C1 | 179.0° | 179.4° |
| N5 | C4 | N2 | C3 | 178.3° | 180.0° |
| N5 | C4 | C1 | N3 | 1.2° | 0.4° |
| N5 | C4 | C1 | C2 | 176.8° | 179.9° |
| C4 | N5 | H3 | H4 | 120.0° | 180.0° |
| N2 | C4 | C1 | N3 | 177.8° | 179.8° |
| N2 | C4 | C1 | C2 | 4.3° | 0.6° |
| C4 | N2 | C3 | N1 | 3.4° | 0.3° |
| C4 | N2 | C3 | H1 | 176.6° | 179.7° |
| N2 | C4 | N5 | H3 | 0.0° | 0.1° |
| N2 | C4 | N5 | H4 | 120.0° | 180.0° |
| C1 | C4 | N2 | C3 | 2.7° | 0.6° |
| C4 | C1 | N3 | C2 | 178.1° | 179.7° |
| C4 | C1 | N3 | C5 | 179.9° | 179.7° |
| C4 | C1 | C2 | N1 | 6.7° | 0.3° |
| C4 | C1 | C2 | N4 | 178.9° | 179.7° |
| C1 | C4 | N5 | H3 | 178.9° | 179.4° |
| C1 | C4 | N5 | H4 | 58.9° | 0.6° |
| O3 | C8 | C9 | C7 | 117.3° | 118.7° |
| O3 | C8 | C9 | H7 | 126.7° | 122.7° |
| O3 | C8 | C9 | O2 | 37.8° | 0.0° |
| O3 | C8 | C9 | C6 | 156.9° | 118.7° |
| O3 | C8 | C7 | H7 | 124.4° | 122.6° |
| O3 | C8 | C7 | O1 | 160.2° | 142.7° |
| O3 | C8 | C7 | C10 | 75.9° | 98.4° |
| O3 | C8 | C7 | H6 | 45.2° | 23.8° |
| O3 | C8 | C9 | H8 | 86.7° | 122.5° |
| N2 | C3 | N1 | H1 | 180.0° | 180.0° |
| N2 | C3 | N1 | C2 | 4.9° | 0.1° |
| N3 | C1 | C2 | N1 | 174.9° | 180.0° |
| N3 | C1 | C2 | N4 | 2.6° | 0.0° |
| C1 | N3 | C5 | N4 | 0.2° | 0.0° |
| C1 | N3 | C5 | H2 | 179.8° | 179.9° |
| C2 | C1 | N3 | C5 | 1.8° | 0.0° |
| C1 | C2 | N1 | C3 | 6.6° | 0.0° |
| C1 | C2 | N1 | N4 | 170.5° | 180.0° |
| C1 | C2 | N4 | C5 | 2.5° | 0.0° |
| C1 | C2 | N4 | C6 | 178.4° | 180.0° |
| N3 | C5 | N4 | C2 | 1.5° | 0.0° |
| N3 | C5 | N4 | H2 | 180.0° | 179.9° |
| N3 | C5 | N4 | C6 | 177.4° | 180.0° |
| C8 | C9 | O2 | C6 | 113.7° | 114.6° |
| C8 | C9 | O2 | H8 | 123.5° | 122.6° |
| C8 | C9 | C6 | H8 | 116.3° | 118.7° |
| C9 | C8 | C7 | H7 | 115.9° | 118.6° |
| C8 | C9 | C6 | N4 | 93.0° | 142.8° |
| C8 | C9 | C6 | O1 | 25.7° | 24.0° |
| C9 | C8 | C7 | O1 | 40.5° | 24.0° |
| C9 | C8 | C7 | C10 | 164.5° | 142.8° |
| C8 | C9 | C6 | H5 | 145.0° | 94.9° |
| C9 | C8 | C7 | H6 | 74.5° | 94.9° |
| C8 | C9 | O2 | H9 | 180.0° | 180.0° |
| O2 | C9 | C6 | H8 | 123.7° | 122.7° |
| O2 | C9 | C8 | C7 | 79.5° | 118.7° |
| O2 | C9 | C6 | N4 | 147.0° | 98.6° |
| O2 | C9 | C6 | O1 | 94.3° | 142.6° |
| O2 | C9 | C6 | H5 | 25.0° | 23.7° |
| O2 | C9 | C8 | H7 | 164.5° | 122.7° |
| C6 | C9 | C8 | C7 | 39.6° | 0.0° |
| C9 | C6 | N4 | C2 | 94.5° | 88.1° |
| C9 | C6 | N4 | C5 | 80.7° | 91.8° |
| C9 | C6 | N4 | O1 | 117.5° | 115.4° |
| C9 | C6 | N4 | H5 | 121.6° | 122.4° |
| C9 | C6 | O1 | H5 | 118.2° | 119.0° |
| C9 | C6 | O1 | C7 | 0.1° | 40.5° |
| C6 | C9 | C8 | H7 | 76.4° | 118.7° |
| C6 | C9 | O2 | H9 | 66.3° | 65.4° |
| C8 | C7 | O1 | C6 | 26.4° | 40.5° |
| C8 | C7 | O1 | C10 | 127.2° | 118.8° |
| C8 | C7 | O1 | H6 | 114.2° | 119.0° |
| C8 | C7 | C10 | H6 | 121.0° | 122.3° |
| C8 | C7 | C10 | S1 | 62.5° | 178.2° |
| C7 | C8 | C9 | H8 | 156.0° | 118.8° |
| C8 | C7 | C10 | H11 | 176.5° | 58.1° |
| C8 | C7 | C10 | H12 | 58.4° | 61.9° |
| C3 | N1 | C2 | N4 | 177.1° | 180.0° |
| N1 | C2 | N4 | C5 | 174.5° | 180.0° |
| N1 | C2 | N4 | C6 | 9.5° | 0.0° |
| C2 | N1 | C3 | H1 | 175.1° | 180.0° |
| C2 | N4 | C5 | C6 | 176.0° | 180.0° |
| C2 | N4 | C6 | O1 | 147.9° | 156.5° |
| C2 | N4 | C5 | H2 | 178.5° | 179.9° |
| C2 | N4 | C6 | H5 | 27.1° | 34.3° |
| C5 | N4 | C6 | O1 | 36.8° | 23.6° |
| C5 | N4 | C6 | H5 | 157.7° | 145.8° |
| N4 | C6 | O1 | H5 | 120.3° | 122.2° |
| N4 | C6 | O1 | C7 | 121.6° | 159.4° |
| C6 | N4 | C5 | H2 | 2.6° | 0.1° |
| N4 | C6 | C9 | H8 | 23.3° | 24.1° |
| C6 | O1 | C7 | C10 | 153.6° | 159.3° |
| C6 | O1 | C7 | H6 | 87.8° | 78.5° |
| O1 | C6 | C9 | H8 | 142.0° | 94.7° |
| O1 | C7 | C10 | H6 | 119.2° | 122.2° |
| O1 | C7 | C10 | S1 | 57.3° | 66.4° |
| C7 | O1 | C6 | H5 | 118.1° | 78.5° |
| O1 | C7 | C8 | H7 | 75.3° | 94.7° |
| O1 | C7 | C10 | H11 | 63.7° | 173.5° |
| O1 | C7 | C10 | H12 | 178.2° | 53.5° |
| C7 | C10 | S1 | H11 | 120.9° | 120.1° |
| C7 | C10 | S1 | H12 | 120.9° | 120.0° |
| C7 | C10 | S1 | C11 | 93.6° | 180.0° |
| C10 | C7 | C8 | H7 | 48.6° | 24.2° |
| C7 | C10 | H11 | H12 | 117.1° | 120.0° |
| S1 | C10 | C7 | H6 | 176.4° | 55.8° |
| S1 | C10 | H11 | H12 | 117.1° | 119.9° |
| C10 | S1 | C11 | H13 | 180.0° | 60.0° |
| C10 | S1 | C11 | H14 | 60.0° | 60.1° |
| C10 | S1 | C11 | H15 | 60.0° | 180.0° |
| C11 | S1 | C10 | H11 | 27.3° | 59.9° |
| C11 | S1 | C10 | H12 | 145.5° | 60.0° |
| S1 | C11 | H13 | H14 | 120.0° | 120.1° |
| S1 | C11 | H13 | H15 | 120.0° | 120.0° |
| S1 | C11 | H14 | H15 | 120.0° | 119.9° |
| H5 | C6 | C9 | H8 | 98.7° | 146.4° |
| H6 | C7 | C8 | H7 | 169.7° | 146.4° |
| H6 | C7 | C10 | H11 | 55.5° | 64.2° |
| H6 | C7 | C10 | H12 | 62.6° | 175.8° |
| H7 | C8 | C9 | H8 | 40.0° | 0.2° |
| H8 | C9 | O2 | H9 | 56.5° | 57.4° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
| H16 | C12 | C13 | H18 | 44.3° | 174.5° |
| H17 | C12 | C13 | H18 | 75.9° | 65.5° |
| H18 | C13 | C14 | H19 | 161.1° | 123.9° |
| H19 | C14 | C15 | H20 | 43.8° | 21.3° |
| H19 | C14 | O8 | H22 | 54.5° | 61.2° |
| H20 | C15 | C16 | H21 | 88.9° | 160.3° |
| H20 | C15 | O9 | H23 | 54.1° | 62.1° |
