PRD_000585
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O5 | doub | 1.21Å | 1.21Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | C21 | sing | 1.51Å | 1.52Å | |
| C2 | C20 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | doub | 1.21Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C7 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O1 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | N3 | sing | 1.35Å | 1.32Å | |
| C6 | O2 | doub | 1.21Å | 1.21Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | S1 | sing | 1.84Å | 1.75Å | |
| C14 | N3 | sing | 1.48Å | 1.46Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.55Å | 1.54Å | |
| C16 | N3 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | C15 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | S2 | sing | 1.81Å | 1.78Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | sing | 1.43Å | 1.42Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | S2 | sing | 1.81Å | 1.77Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.42Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C23 | sing | 1.41Å | 1.39Å | Aromatic |
| C28 | C31 | doub | 1.41Å | 1.39Å | Aromatic |
| C29 | N5 | sing | 1.31Å | 1.34Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.36Å | 1.40Å | Aromatic |
| C30 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | N4 | sing | 1.46Å | 1.46Å | |
| C32 | C36 | sing | 1.54Å | 1.54Å | |
| C32 | C33 | sing | 1.51Å | 1.48Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| O4 | C17 | doub | 1.21Å | 1.26Å | |
| C17 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | doub | 1.38Å | 1.36Å | Aromatic |
| C33 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C35 | C36 | sing | 1.54Å | 1.53Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | O7 | sing | 1.43Å | 1.44Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C15 | S1 | sing | 1.84Å | 1.79Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O6 | C23 | sing | 1.36Å | 1.37Å | |
| C23 | C24 | doub | 1.37Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.36Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | N1 | 124.3° | 120.0° |
| O5 | C1 | C21 | 117.5° | 120.0° |
| N1 | C1 | C21 | 118.2° | 120.0° |
| C1 | N1 | C2 | 119.1° | 120.0° |
| C1 | N1 | HN1 | 120.4° | 120.1° |
| C1 | C21 | O6 | 111.8° | 109.5° |
| C1 | C21 | H211 | 108.7° | 109.5° |
| C1 | C21 | H212 | 108.7° | 109.5° |
| C20 | C2 | C3 | 109.3° | 109.5° |
| C20 | C2 | N1 | 108.5° | 109.4° |
| C20 | C2 | H2 | 111.2° | 109.5° |
| C2 | C20 | S2 | 107.3° | 109.5° |
| C2 | C20 | H201 | 110.2° | 109.5° |
| C2 | C20 | H202 | 110.2° | 109.4° |
| C3 | C2 | N1 | 112.1° | 109.5° |
| C3 | C2 | H2 | 107.5° | 109.5° |
| C2 | C3 | O3 | 120.2° | 119.9° |
| C2 | C3 | N2 | 115.4° | 120.1° |
| N1 | C2 | H2 | 108.3° | 109.5° |
| C2 | N1 | HN1 | 120.5° | 120.0° |
| O3 | C3 | N2 | 124.4° | 120.0° |
| C3 | N2 | C4 | 118.8° | 120.0° |
| C3 | N2 | HN2 | 120.6° | 120.0° |
| C5 | C4 | N2 | 105.1° | 109.5° |
| C5 | C4 | C7 | 113.9° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.5° |
| C4 | C5 | O1 | 109.6° | 109.5° |
| C4 | C5 | C6 | 108.8° | 109.5° |
| C4 | C5 | H5 | 109.9° | 109.5° |
| N2 | C4 | C7 | 107.8° | 109.5° |
| N2 | C4 | H4 | 115.0° | 109.4° |
| C4 | N2 | HN2 | 120.6° | 120.0° |
| C7 | C4 | H4 | 106.3° | 109.5° |
| C4 | C7 | C8 | 107.9° | 109.5° |
| C4 | C7 | H71 | 110.0° | 109.5° |
| C4 | C7 | H72 | 110.0° | 109.4° |
| O1 | C5 | C6 | 109.7° | 109.5° |
| O1 | C5 | H5 | 109.0° | 109.5° |
| C5 | O1 | HO1 | 109.5° | 114.0° |
| C6 | C5 | H5 | 109.8° | 109.4° |
| C5 | C6 | N3 | 117.7° | 120.0° |
| C5 | C6 | O2 | 119.6° | 120.0° |
| N3 | C6 | O2 | 122.6° | 120.0° |
| C6 | N3 | C14 | 126.0° | 122.4° |
| C6 | N3 | C16 | 117.5° | 122.5° |
| C8 | C7 | H71 | 110.0° | 109.5° |
| C8 | C7 | H72 | 110.0° | 109.5° |
| C7 | C8 | C9 | 118.4° | 120.0° |
| C7 | C8 | C13 | 120.0° | 120.0° |
| H71 | C7 | H72 | 108.9° | 109.5° |
| C9 | C8 | C13 | 121.5° | 120.1° |
| C8 | C9 | C10 | 118.8° | 120.0° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C8 | C13 | C12 | 119.4° | 119.9° |
| C8 | C13 | H13 | 120.3° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | 122.5° | 120.0° |
| C10 | C11 | H11 | 118.8° | 120.1° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C12 | C11 | H11 | 118.7° | 120.0° |
| C11 | C12 | C13 | 118.1° | 120.1° |
| C11 | C12 | H12 | 120.9° | 120.0° |
| C13 | C12 | H12 | 121.0° | 120.0° |
| C12 | C13 | H13 | 120.3° | 120.1° |
| S1 | C14 | N3 | 105.4° | 102.7° |
| S1 | C14 | H141 | 110.9° | 110.8° |
| S1 | C14 | H142 | 110.9° | 110.8° |
| C14 | S1 | C15 | 93.0° | 93.9° |
| N3 | C14 | H141 | 110.8° | 110.8° |
| N3 | C14 | H142 | 110.9° | 110.8° |
| C14 | N3 | C16 | 116.5° | 115.1° |
| H141 | C14 | H142 | 108.0° | 110.8° |
| C15 | C16 | N3 | 106.0° | 113.2° |
| C15 | C16 | C17 | 110.7° | 108.8° |
| C15 | C16 | H16 | 113.3° | 108.8° |
| C16 | C15 | C18 | 116.4° | 111.0° |
| C16 | C15 | C19 | 107.3° | 111.0° |
| C16 | C15 | S1 | 103.7° | 101.3° |
| N3 | C16 | C17 | 115.6° | 108.8° |
| N3 | C16 | H16 | 108.1° | 108.7° |
| C17 | C16 | H16 | 103.2° | 108.6° |
| C16 | C17 | O4 | 122.5° | 120.0° |
| C16 | C17 | N4 | 112.8° | 120.0° |
| C15 | C18 | H181 | 109.5° | 109.5° |
| C15 | C18 | H182 | 109.5° | 109.5° |
| C15 | C18 | H183 | 109.5° | 109.5° |
| C18 | C15 | C19 | 106.2° | 111.0° |
| C18 | C15 | S1 | 111.3° | 111.1° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| C15 | C19 | H191 | 109.5° | 109.5° |
| C15 | C19 | H192 | 109.5° | 109.4° |
| C15 | C19 | H193 | 109.5° | 109.5° |
| C19 | C15 | S1 | 111.9° | 111.1° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| S2 | C20 | H201 | 110.2° | 109.5° |
| S2 | C20 | H202 | 110.2° | 109.5° |
| C20 | S2 | C22 | 99.8° | 103.0° |
| H201 | C20 | H202 | 108.8° | 109.5° |
| O6 | C21 | H211 | 108.7° | 109.4° |
| O6 | C21 | H212 | 108.7° | 109.5° |
| C21 | O6 | C23 | 119.5° | 117.0° |
| H211 | C21 | H212 | 110.2° | 109.4° |
| S2 | C22 | H221 | 109.5° | 109.4° |
| S2 | C22 | H222 | 109.5° | 109.5° |
| S2 | C22 | H223 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| C28 | C27 | C26 | 120.5° | 119.4° |
| C28 | C27 | C29 | 118.7° | 118.6° |
| C27 | C28 | C23 | 119.6° | 119.5° |
| C27 | C28 | C31 | 120.0° | 118.2° |
| C26 | C27 | C29 | 120.8° | 122.0° |
| C27 | C26 | C25 | 119.4° | 119.6° |
| C27 | C26 | H26 | 120.3° | 120.2° |
| C27 | C29 | N5 | 120.0° | 119.9° |
| C27 | C29 | H29 | 120.0° | 120.1° |
| C23 | C28 | C31 | 120.4° | 122.3° |
| C28 | C23 | O6 | 118.0° | 120.3° |
| C28 | C23 | C24 | 120.6° | 119.3° |
| C28 | C31 | C30 | 118.2° | 118.7° |
| C28 | C31 | H31 | 120.9° | 120.6° |
| N5 | C29 | H29 | 120.0° | 120.1° |
| C29 | N5 | C30 | 122.2° | 122.7° |
| C31 | C30 | N5 | 120.9° | 121.9° |
| C31 | C30 | H30 | 119.6° | 119.1° |
| C30 | C31 | H31 | 120.9° | 120.7° |
| N5 | C30 | H30 | 119.6° | 119.0° |
| N4 | C32 | C36 | 109.3° | 110.3° |
| N4 | C32 | C33 | 119.0° | 110.3° |
| N4 | C32 | H32 | 101.0° | 110.2° |
| C32 | N4 | C17 | 121.9° | 120.0° |
| C32 | N4 | HN4 | 119.1° | 120.0° |
| C36 | C32 | C33 | 102.4° | 105.2° |
| C36 | C32 | H32 | 118.0° | 110.3° |
| C32 | C36 | C35 | 106.1° | 102.4° |
| C32 | C36 | O7 | 109.2° | 110.8° |
| C32 | C36 | H36 | 111.8° | 110.9° |
| C33 | C32 | H32 | 108.1° | 110.4° |
| C32 | C33 | C34 | 111.2° | 109.7° |
| C32 | C33 | C37 | 126.8° | 130.4° |
| O4 | C17 | N4 | 124.7° | 120.0° |
| C17 | N4 | HN4 | 119.0° | 120.0° |
| C34 | C33 | C37 | 122.0° | 119.8° |
| C33 | C34 | C40 | 120.9° | 119.8° |
| C33 | C34 | C35 | 111.4° | 109.7° |
| C33 | C37 | C38 | 118.4° | 120.2° |
| C33 | C37 | H37 | 120.8° | 119.9° |
| C38 | C37 | H37 | 120.8° | 119.9° |
| C37 | C38 | C39 | 119.0° | 120.0° |
| C37 | C38 | H38 | 120.4° | 120.0° |
| C39 | C38 | H38 | 120.5° | 120.0° |
| C38 | C39 | C40 | 121.7° | 119.9° |
| C38 | C39 | H39 | 119.1° | 120.1° |
| C40 | C39 | H39 | 119.1° | 120.0° |
| C39 | C40 | C34 | 117.8° | 120.3° |
| C39 | C40 | H40 | 121.1° | 119.9° |
| C34 | C40 | H40 | 121.1° | 119.8° |
| C40 | C34 | C35 | 127.6° | 130.5° |
| C34 | C35 | C36 | 101.2° | 105.2° |
| C34 | C35 | H351 | 112.3° | 110.3° |
| C34 | C35 | H352 | 112.3° | 110.3° |
| C36 | C35 | H351 | 112.3° | 110.3° |
| C36 | C35 | H352 | 112.3° | 110.3° |
| C35 | C36 | O7 | 109.3° | 110.8° |
| C35 | C36 | H36 | 111.7° | 110.8° |
| H351 | C35 | H352 | 106.5° | 110.4° |
| O7 | C36 | H36 | 108.6° | 110.9° |
| C36 | O7 | HO7 | 109.5° | 114.0° |
| O6 | C23 | C24 | 121.5° | 120.3° |
| C23 | C24 | C25 | 119.7° | 121.0° |
| C23 | C24 | H24 | 120.2° | 119.5° |
| C25 | C24 | H24 | 120.1° | 119.5° |
| C24 | C25 | C26 | 120.2° | 121.1° |
| C24 | C25 | H25 | 119.9° | 119.4° |
| C26 | C25 | H25 | 119.9° | 119.5° |
| C25 | C26 | H26 | 120.3° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | N1 | C21 | 178.5° | 179.8° |
| O5 | C1 | N1 | C2 | 0.4° | 0.1° |
| O5 | C1 | C21 | O6 | 174.3° | 0.1° |
| O5 | C1 | C21 | H211 | 65.7° | 120.0° |
| O5 | C1 | C21 | H212 | 54.3° | 120.0° |
| O5 | C1 | N1 | HN1 | 179.6° | 180.0° |
| C1 | N1 | C2 | C20 | 122.8° | 85.0° |
| C1 | N1 | C2 | C3 | 116.4° | 155.0° |
| C1 | N1 | C2 | HN1 | 180.0° | 179.9° |
| C1 | N1 | C2 | H2 | 2.0° | 35.0° |
| N1 | C1 | C21 | O6 | 4.3° | 179.7° |
| N1 | C1 | C21 | H211 | 115.7° | 59.8° |
| N1 | C1 | C21 | H212 | 124.3° | 60.2° |
| C21 | C1 | N1 | C2 | 178.9° | 179.7° |
| C1 | C21 | O6 | H211 | 120.0° | 120.0° |
| C1 | C21 | O6 | H212 | 120.0° | 120.1° |
| C1 | C21 | H211 | H212 | 119.0° | 120.0° |
| C21 | C1 | N1 | HN1 | 1.1° | 0.2° |
| C1 | C21 | O6 | C23 | 171.5° | 180.0° |
| C20 | C2 | C3 | N1 | 120.3° | 120.0° |
| C20 | C2 | C3 | H2 | 120.8° | 120.0° |
| C20 | C2 | N1 | H2 | 120.8° | 120.0° |
| C20 | C2 | C3 | O3 | 11.2° | 120.0° |
| C20 | C2 | C3 | N2 | 169.7° | 60.0° |
| C2 | C20 | S2 | H201 | 120.0° | 120.0° |
| C2 | C20 | S2 | H202 | 120.0° | 120.0° |
| C2 | C20 | H201 | H202 | 120.9° | 120.0° |
| C2 | C20 | S2 | C22 | 85.2° | 180.0° |
| C20 | C2 | N1 | HN1 | 57.2° | 95.1° |
| C3 | C2 | N1 | H2 | 118.4° | 120.0° |
| C2 | C3 | O3 | N2 | 179.0° | 180.0° |
| C2 | C3 | N2 | C4 | 178.6° | 180.0° |
| C3 | C2 | C20 | S2 | 77.3° | 180.0° |
| C3 | C2 | C20 | H201 | 162.7° | 60.0° |
| C3 | C2 | C20 | H202 | 42.7° | 60.0° |
| C2 | C3 | N2 | HN2 | 1.4° | 0.0° |
| C3 | C2 | N1 | HN1 | 63.6° | 25.0° |
| N1 | C2 | C3 | O3 | 109.2° | 0.0° |
| N1 | C2 | C3 | N2 | 70.0° | 180.0° |
| N1 | C2 | C20 | S2 | 160.2° | 60.0° |
| N1 | C2 | C20 | H201 | 40.2° | 60.0° |
| N1 | C2 | C20 | H202 | 79.9° | 180.0° |
| H2 | C2 | C3 | O3 | 132.0° | 120.0° |
| H2 | C2 | C3 | N2 | 48.9° | 60.0° |
| H2 | C2 | C20 | S2 | 41.2° | 60.0° |
| H2 | C2 | C20 | H201 | 78.8° | NaN° |
| H2 | C2 | C20 | H202 | 161.2° | 60.0° |
| H2 | C2 | N1 | HN1 | 178.0° | 145.0° |
| O3 | C3 | N2 | C4 | 0.5° | 0.0° |
| O3 | C3 | N2 | HN2 | 179.5° | 180.0° |
| C3 | N2 | C4 | C5 | 102.5° | 155.0° |
| C3 | N2 | C4 | HN2 | 180.0° | 180.0° |
| C3 | N2 | C4 | C7 | 135.7° | 85.0° |
| C3 | N2 | C4 | H4 | 17.3° | 35.0° |
| C5 | C4 | N2 | C7 | 121.8° | 120.0° |
| C5 | C4 | N2 | H4 | 119.8° | 120.0° |
| C5 | C4 | C7 | H4 | 120.0° | 120.0° |
| C4 | C5 | O1 | C6 | 119.4° | 120.0° |
| C4 | C5 | O1 | H5 | 120.3° | 120.0° |
| C4 | C5 | C6 | H5 | 120.3° | 120.0° |
| C4 | C5 | C6 | N3 | 96.7° | 65.0° |
| C4 | C5 | C6 | O2 | 81.8° | 115.0° |
| C5 | C4 | C7 | C8 | 171.7° | 175.0° |
| C5 | C4 | C7 | H71 | 51.7° | 65.0° |
| C5 | C4 | C7 | H72 | 68.3° | 55.0° |
| C4 | C5 | O1 | HO1 | 103.3° | 60.0° |
| C5 | C4 | N2 | HN2 | 77.5° | 25.0° |
| N2 | C4 | C7 | H4 | 123.8° | 120.0° |
| N2 | C4 | C5 | O1 | 80.4° | 65.0° |
| N2 | C4 | C5 | C6 | 159.6° | 175.0° |
| N2 | C4 | C5 | H5 | 39.4° | 55.0° |
| N2 | C4 | C7 | C8 | 55.5° | 65.0° |
| N2 | C4 | C7 | H71 | 64.5° | 55.0° |
| N2 | C4 | C7 | H72 | 175.5° | 175.0° |
| C7 | C4 | C5 | O1 | 37.4° | 55.0° |
| C7 | C4 | C5 | C6 | 82.6° | 65.1° |
| C7 | C4 | C5 | H5 | 157.1° | 175.0° |
| C4 | C7 | C8 | H71 | 120.0° | 120.0° |
| C4 | C7 | C8 | H72 | 120.0° | 120.0° |
| C4 | C7 | H71 | H72 | 120.6° | 119.9° |
| C4 | C7 | C8 | C9 | 111.3° | 90.0° |
| C4 | C7 | C8 | C13 | 70.1° | 90.3° |
| C7 | C4 | N2 | HN2 | 44.3° | 95.0° |
| H4 | C4 | C5 | O1 | 155.9° | 175.1° |
| H4 | C4 | C5 | C6 | 35.9° | 55.0° |
| H4 | C4 | C5 | H5 | 84.3° | 65.0° |
| H4 | C4 | C7 | C8 | 68.3° | 55.0° |
| H4 | C4 | C7 | H71 | 171.7° | 175.0° |
| H4 | C4 | C7 | H72 | 51.7° | 65.0° |
| H4 | C4 | N2 | HN2 | 162.7° | 145.0° |
| O1 | C5 | C6 | H5 | 119.8° | 120.0° |
| O1 | C5 | C6 | N3 | 143.4° | 175.0° |
| O1 | C5 | C6 | O2 | 38.1° | 5.0° |
| C5 | C6 | N3 | O2 | 178.4° | 179.9° |
| C5 | C6 | N3 | C14 | 1.9° | 0.0° |
| C5 | C6 | N3 | C16 | 176.6° | 180.0° |
| C6 | C5 | O1 | HO1 | 16.1° | 60.0° |
| H5 | C5 | C6 | N3 | 23.6° | 55.0° |
| H5 | C5 | C6 | O2 | 157.9° | 125.0° |
| H5 | C5 | O1 | HO1 | 136.4° | 180.0° |
| C6 | N3 | C14 | S1 | 169.7° | 155.2° |
| C6 | N3 | C14 | C16 | 178.4° | 180.0° |
| C6 | N3 | C14 | H141 | 49.7° | 86.5° |
| C6 | N3 | C14 | H142 | 70.3° | 36.9° |
| C6 | N3 | C16 | C15 | 163.3° | 178.9° |
| C6 | N3 | C16 | C17 | 73.6° | 60.1° |
| C6 | N3 | C16 | H16 | 41.5° | 57.9° |
| O2 | C6 | N3 | C14 | 176.6° | 180.0° |
| O2 | C6 | N3 | C16 | 5.0° | 0.0° |
| C8 | C7 | H71 | H72 | 120.7° | 120.1° |
| C7 | C8 | C9 | C13 | 178.6° | 179.7° |
| C7 | C8 | C9 | C10 | 178.7° | 180.0° |
| C7 | C8 | C9 | H9 | 1.3° | 0.0° |
| C7 | C8 | C13 | C12 | 179.5° | 180.0° |
| C7 | C8 | C13 | H13 | 0.4° | 0.0° |
| H71 | C7 | C8 | C9 | 8.7° | 30.0° |
| H71 | C7 | C8 | C13 | 169.9° | 149.7° |
| H72 | C7 | C8 | C9 | 128.7° | 150.0° |
| H72 | C7 | C8 | C13 | 49.9° | 29.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.0° |
| C9 | C8 | C13 | C12 | 1.9° | 0.3° |
| C8 | C9 | C10 | H10 | 177.8° | 179.9° |
| C9 | C8 | C13 | H13 | 178.1° | 179.7° |
| C13 | C8 | C9 | C10 | 2.7° | 0.3° |
| C13 | C8 | C9 | H9 | 177.3° | 179.7° |
| C8 | C13 | C12 | C11 | 0.7° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | H12 | 179.3° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.0° | 0.3° |
| C9 | C10 | C11 | H11 | 179.0° | 180.0° |
| H9 | C9 | C10 | C11 | 177.8° | 180.0° |
| H9 | C9 | C10 | H10 | 2.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.3° |
| H11 | C11 | C10 | H10 | 1.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.6° | 0.3° |
| S1 | C14 | N3 | H141 | 120.0° | 118.3° |
| S1 | C14 | N3 | H142 | 120.0° | 118.3° |
| S1 | C14 | H141 | H142 | 121.7° | 123.4° |
| C14 | S1 | C15 | C16 | 37.1° | 32.3° |
| S1 | C14 | N3 | C16 | 11.8° | 24.8° |
| C14 | S1 | C15 | C18 | 163.1° | 85.7° |
| C14 | S1 | C15 | C19 | 78.3° | 150.3° |
| N3 | C14 | H141 | H142 | 121.7° | 123.4° |
| C14 | N3 | C16 | C15 | 15.2° | 1.1° |
| C14 | N3 | C16 | C17 | 107.8° | 119.9° |
| C14 | N3 | C16 | H16 | 137.1° | 122.1° |
| N3 | C14 | S1 | C15 | 28.6° | 33.4° |
| H141 | C14 | N3 | C16 | 131.8° | 93.5° |
| H141 | C14 | S1 | C15 | 148.6° | 84.9° |
| H142 | C14 | N3 | C16 | 108.2° | 143.1° |
| H142 | C14 | S1 | C15 | 91.4° | 151.7° |
| C15 | C16 | N3 | C17 | 123.0° | 121.0° |
| C15 | C16 | N3 | H16 | 121.9° | 121.0° |
| C15 | C16 | C17 | H16 | 121.6° | 118.2° |
| C16 | C15 | C18 | C19 | 119.4° | 124.0° |
| C16 | C15 | C18 | S1 | 118.5° | 112.0° |
| C16 | C15 | C18 | H181 | 180.0° | 60.0° |
| C16 | C15 | C18 | H182 | 60.0° | 180.0° |
| C16 | C15 | C18 | H183 | 60.0° | 60.0° |
| C16 | C15 | C19 | S1 | 113.2° | 112.0° |
| C16 | C15 | C19 | H191 | 180.0° | 60.0° |
| C16 | C15 | C19 | H192 | 60.0° | 180.0° |
| C16 | C15 | C19 | H193 | 60.0° | 60.0° |
| C15 | C16 | C17 | O4 | 86.8° | 100.0° |
| C15 | C16 | C17 | N4 | 91.8° | 80.0° |
| N3 | C16 | C17 | H16 | 117.9° | 118.1° |
| N3 | C16 | C15 | C18 | 156.8° | 94.9° |
| N3 | C16 | C15 | C19 | 84.4° | 141.1° |
| N3 | C16 | C17 | O4 | 33.7° | 23.6° |
| N3 | C16 | C17 | N4 | 147.7° | 156.3° |
| N3 | C16 | C15 | S1 | 34.3° | 23.1° |
| C17 | C16 | C15 | C18 | 30.7° | 26.0° |
| C17 | C16 | C15 | C19 | 149.5° | 97.9° |
| C16 | C17 | N4 | C32 | 175.6° | 180.0° |
| C16 | C17 | O4 | N4 | 178.4° | 179.9° |
| C16 | C17 | N4 | HN4 | 4.4° | 0.0° |
| C17 | C16 | C15 | S1 | 91.8° | 144.1° |
| H16 | C16 | C15 | C18 | 84.7° | 144.1° |
| H16 | C16 | C15 | C19 | 34.1° | 20.2° |
| H16 | C16 | C17 | O4 | 151.6° | 141.7° |
| H16 | C16 | C17 | N4 | 29.8° | 38.2° |
| H16 | C16 | C15 | S1 | 152.7° | 97.8° |
| C15 | C18 | H181 | H182 | 120.0° | 120.0° |
| C15 | C18 | H181 | H183 | 120.0° | 120.0° |
| C15 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C15 | C19 | S1 | 121.6° | 124.0° |
| C18 | C15 | C19 | H191 | 54.8° | 176.0° |
| C18 | C15 | C19 | H192 | 65.2° | 56.0° |
| C18 | C15 | C19 | H193 | 174.8° | 64.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
| H181 | C18 | C15 | C19 | 60.6° | 64.0° |
| H181 | C18 | C15 | S1 | 61.5° | 172.0° |
| H182 | C18 | C15 | C19 | 179.4° | 56.0° |
| H182 | C18 | C15 | S1 | 58.5° | 68.1° |
| H183 | C18 | C15 | C19 | 59.4° | 176.0° |
| H183 | C18 | C15 | S1 | 178.5° | 52.0° |
| C15 | C19 | H191 | H192 | 120.0° | 120.0° |
| C15 | C19 | H191 | H193 | 120.0° | 120.0° |
| C15 | C19 | H192 | H193 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.1° |
| H191 | C19 | C15 | S1 | 66.8° | 52.0° |
| H192 | C19 | C15 | S1 | 173.2° | 68.1° |
| H193 | C19 | C15 | S1 | 53.1° | 172.0° |
| S2 | C20 | H201 | H202 | 120.9° | 120.0° |
| C20 | S2 | C22 | H221 | 180.0° | 60.0° |
| C20 | S2 | C22 | H222 | 60.0° | 60.0° |
| C20 | S2 | C22 | H223 | 60.0° | 180.0° |
| H201 | C20 | S2 | C22 | 34.7° | 60.0° |
| H202 | C20 | S2 | C22 | 154.8° | 60.0° |
| O6 | C21 | H211 | H212 | 119.1° | 120.0° |
| C21 | O6 | C23 | C28 | 170.6° | 180.0° |
| C21 | O6 | C23 | C24 | 10.0° | 0.1° |
| H211 | C21 | O6 | C23 | 68.4° | 60.0° |
| H212 | C21 | O6 | C23 | 51.6° | 59.9° |
| S2 | C22 | H221 | H222 | 120.0° | 120.0° |
| S2 | C22 | H221 | H223 | 120.0° | 120.0° |
| S2 | C22 | H222 | H223 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.1° |
| C28 | C27 | C26 | C29 | 179.7° | 179.7° |
| C27 | C28 | C23 | C31 | 180.0° | 180.0° |
| C28 | C27 | C29 | N5 | 0.1° | 0.1° |
| C28 | C27 | C29 | H29 | 179.9° | 179.9° |
| C27 | C28 | C31 | C30 | 1.5° | 0.0° |
| C27 | C28 | C31 | H31 | 178.5° | 180.0° |
| C27 | C28 | C23 | O6 | 179.5° | 180.0° |
| C27 | C28 | C23 | C24 | 1.0° | 0.1° |
| C28 | C27 | C26 | C25 | 0.2° | 0.0° |
| C28 | C27 | C26 | H26 | 179.8° | 179.9° |
| C26 | C27 | C28 | C23 | 0.5° | 0.0° |
| C26 | C27 | C28 | C31 | 179.5° | 180.0° |
| C26 | C27 | C29 | N5 | 179.6° | 179.8° |
| C26 | C27 | C29 | H29 | 0.4° | 0.4° |
| C27 | C26 | C25 | C24 | 0.3° | 0.1° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C27 | C26 | C25 | H25 | 179.7° | 180.0° |
| C29 | C27 | C28 | C23 | 179.3° | 179.7° |
| C29 | C27 | C28 | C31 | 0.7° | 0.3° |
| C27 | C29 | N5 | H29 | 180.0° | 179.9° |
| C27 | C29 | N5 | C30 | 0.2° | 0.4° |
| C29 | C27 | C26 | C25 | 179.9° | 179.6° |
| C29 | C27 | C26 | H26 | 0.1° | 0.2° |
| C23 | C28 | C31 | C30 | 178.5° | 179.9° |
| C23 | C28 | C31 | H31 | 1.5° | 0.0° |
| C28 | C23 | O6 | C24 | 179.4° | 179.9° |
| C28 | C23 | C24 | C25 | 1.0° | 0.1° |
| C28 | C23 | C24 | H24 | 179.0° | 180.0° |
| C28 | C31 | C30 | H31 | 180.0° | 179.9° |
| C28 | C31 | C30 | N5 | 1.4° | 0.5° |
| C28 | C31 | C30 | H30 | 178.6° | 180.0° |
| C31 | C28 | C23 | O6 | 0.5° | 0.1° |
| C31 | C28 | C23 | C24 | 178.9° | 180.0° |
| C29 | N5 | C30 | C31 | 0.5° | 0.7° |
| C29 | N5 | C30 | H30 | 179.5° | 179.8° |
| H29 | C29 | N5 | C30 | 179.8° | 179.4° |
| C31 | C30 | N5 | H30 | 180.0° | 179.5° |
| N5 | C30 | C31 | H31 | 178.6° | 179.4° |
| H30 | C30 | C31 | H31 | 1.4° | 0.0° |
| N4 | C32 | C36 | C33 | 127.1° | 119.0° |
| N4 | C32 | C36 | H32 | 114.5° | 122.0° |
| N4 | C32 | C33 | H32 | 114.2° | 122.1° |
| C32 | N4 | C17 | O4 | 2.9° | 0.0° |
| C32 | N4 | C17 | HN4 | 180.0° | 180.0° |
| N4 | C32 | C33 | C34 | 138.6° | 136.2° |
| N4 | C32 | C33 | C37 | 43.3° | 43.9° |
| N4 | C32 | C36 | C35 | 154.2° | 145.3° |
| N4 | C32 | C36 | O7 | 36.5° | 27.1° |
| N4 | C32 | C36 | H36 | 83.8° | 96.5° |
| C36 | C32 | C33 | H32 | 125.2° | 119.0° |
| C36 | C32 | N4 | C17 | 149.5° | 155.0° |
| C36 | C32 | N4 | HN4 | 30.5° | 25.1° |
| C36 | C32 | C33 | C34 | 18.0° | 17.2° |
| C36 | C32 | C33 | C37 | 163.8° | 162.8° |
| C32 | C36 | C35 | C34 | 25.8° | 26.3° |
| C32 | C36 | C35 | O7 | 117.7° | 118.2° |
| C32 | C36 | C35 | H36 | 122.0° | 118.3° |
| C32 | C36 | C35 | H351 | 94.1° | 92.6° |
| C32 | C36 | C35 | H352 | 145.9° | 145.2° |
| C32 | C36 | O7 | H36 | 122.2° | 123.6° |
| C32 | C36 | O7 | HO7 | 180.0° | 179.9° |
| C33 | C32 | N4 | C17 | 93.6° | 89.2° |
| C33 | C32 | N4 | HN4 | 86.5° | 90.7° |
| C32 | C33 | C34 | C37 | 178.2° | 180.0° |
| C32 | C33 | C37 | C38 | 178.4° | 179.9° |
| C32 | C33 | C37 | H37 | 1.6° | 0.0° |
| C32 | C33 | C34 | C40 | 179.6° | 180.0° |
| C32 | C33 | C34 | C35 | 1.7° | 0.0° |
| C33 | C32 | C36 | C35 | 27.2° | 26.3° |
| C33 | C32 | C36 | O7 | 90.6° | 91.9° |
| C33 | C32 | C36 | H36 | 149.2° | 144.5° |
| H32 | C32 | N4 | C17 | 24.4° | 32.9° |
| H32 | C32 | N4 | HN4 | 155.6° | 147.1° |
| H32 | C32 | C33 | C34 | 107.2° | 101.8° |
| H32 | C32 | C33 | C37 | 70.9° | 78.2° |
| H32 | C32 | C36 | C35 | 91.3° | 92.7° |
| H32 | C32 | C36 | O7 | 151.0° | 149.1° |
| H32 | C32 | C36 | H36 | 30.7° | 25.5° |
| O4 | C17 | N4 | HN4 | 177.1° | 179.9° |
| C34 | C33 | C37 | C38 | 0.5° | 0.0° |
| C34 | C33 | C37 | H37 | 179.5° | 180.0° |
| C33 | C34 | C40 | C39 | 0.1° | 0.1° |
| C33 | C34 | C40 | C35 | 178.5° | 180.0° |
| C33 | C34 | C40 | H40 | 179.9° | 180.0° |
| C33 | C34 | C35 | C36 | 15.5° | 17.2° |
| C33 | C34 | C35 | H351 | 104.5° | 101.8° |
| C33 | C34 | C35 | H352 | 135.5° | 136.1° |
| C33 | C37 | C38 | H37 | 180.0° | 179.9° |
| C33 | C37 | C38 | C39 | 1.6° | 0.1° |
| C33 | C37 | C38 | H38 | 178.4° | 179.9° |
| C37 | C33 | C34 | C40 | 1.4° | 0.0° |
| C37 | C33 | C34 | C35 | 179.9° | 180.0° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 2.9° | 0.0° |
| C37 | C38 | C39 | H39 | 177.1° | 180.0° |
| H37 | C37 | C38 | C39 | 178.4° | 180.0° |
| H37 | C37 | C38 | H38 | 1.6° | 0.0° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | C34 | 2.0° | 0.0° |
| C38 | C39 | C40 | H40 | 178.0° | 180.0° |
| H38 | C38 | C39 | C40 | 177.1° | 180.0° |
| H38 | C38 | C39 | H39 | 2.9° | 0.0° |
| C39 | C40 | C34 | H40 | 180.0° | 179.9° |
| C39 | C40 | C34 | C35 | 178.6° | 179.9° |
| H39 | C39 | C40 | C34 | 177.9° | 180.0° |
| H39 | C39 | C40 | H40 | 2.0° | 0.0° |
| C40 | C34 | C35 | C36 | 163.1° | 162.8° |
| C40 | C34 | C35 | H351 | 76.9° | 78.2° |
| C40 | C34 | C35 | H352 | 43.1° | 43.9° |
| H40 | C40 | C34 | C35 | 1.4° | 0.0° |
| C34 | C35 | C36 | H351 | 120.0° | 118.9° |
| C34 | C35 | C36 | H352 | 120.0° | 118.9° |
| C34 | C35 | H351 | H352 | 123.3° | 122.1° |
| C34 | C35 | C36 | O7 | 91.8° | 91.9° |
| C34 | C35 | C36 | H36 | 147.9° | 144.6° |
| C36 | C35 | H351 | H352 | 123.4° | 122.1° |
| C35 | C36 | O7 | H36 | 122.2° | 123.5° |
| C35 | C36 | O7 | HO7 | 64.3° | 66.9° |
| H351 | C35 | C36 | O7 | 148.2° | 149.2° |
| H351 | C35 | C36 | H36 | 27.9° | 25.7° |
| H352 | C35 | C36 | O7 | 28.2° | 27.0° |
| H352 | C35 | C36 | H36 | 92.1° | 96.5° |
| H36 | C36 | O7 | HO7 | 57.8° | 56.5° |
| O6 | C23 | C24 | C25 | 179.6° | 180.0° |
| O6 | C23 | C24 | H24 | 0.4° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | H26 | 179.7° | 180.0° |
| H24 | C24 | C25 | C26 | 179.7° | 179.9° |
| H24 | C24 | C25 | H25 | 0.3° | 0.0° |
| H25 | C25 | C26 | H26 | 0.3° | 0.1° |
