PRD_001038
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| O2 | C4 | doub | 1.21Å | 1.23Å | |
| N3 | C6 | sing | 1.46Å | 1.46Å | |
| N3 | C7 | sing | 1.35Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N7 | N6 | sing | 1.29Å | 1.43Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | N8 | sing | 1.47Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N6 | N5 | doub | 1.29Å | 1.32Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| N5 | N4 | sing | 1.29Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| N4 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| N8 | HN8A | sing | 1.01Å | 1.00Å | |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C9 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O3 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| N1 | C1 | sing | 1.46Å | 1.48Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1 | C19 | sing | 1.51Å | 1.50Å | |
| C1 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C18 | sing | 1.53Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| O5 | C20 | sing | 1.43Å | 1.42Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | C29 | doub | 1.21Å | 1.24Å | |
| N9 | C21 | sing | 1.47Å | 1.48Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | C29 | sing | 1.51Å | 1.51Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C52 | sing | 1.53Å | 1.56Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C52 | sing | 1.51Å | 1.55Å | |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.09Å | 1.10Å | |
| C36 | O8 | doub | 1.21Å | 1.28Å | |
| C36 | O7 | sing | 1.35Å | 1.27Å | |
| C36 | C34 | sing | 1.48Å | 1.52Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C34 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.40Å | 1.42Å | Aromatic |
| C33 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | N10 | sing | 1.40Å | 1.35Å | |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C4 | N2 | sing | 1.35Å | 1.27Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| C19 | N9 | sing | 1.35Å | 1.33Å | |
| C29 | N10 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N3 | 126.3° | 120.0° |
| O1 | C7 | C8 | 113.1° | 120.0° |
| O2 | C4 | C5 | 118.6° | 120.0° |
| O2 | C4 | N2 | 124.1° | 120.0° |
| C6 | N3 | C7 | 130.2° | 120.0° |
| C6 | N3 | HN3 | 114.9° | 120.0° |
| N3 | C6 | C5 | 107.6° | 109.5° |
| N3 | C6 | H6 | 110.1° | 109.5° |
| N3 | C6 | H6A | 110.1° | 109.5° |
| C7 | N3 | HN3 | 114.9° | 120.0° |
| N3 | C7 | C8 | 120.5° | 120.0° |
| C4 | C5 | C6 | 114.9° | 109.5° |
| C4 | C5 | N8 | 107.1° | 109.5° |
| C4 | C5 | H5 | 106.6° | 109.5° |
| C5 | C4 | N2 | 117.3° | 120.0° |
| N6 | N7 | C8 | 106.8° | 107.9° |
| N7 | N6 | N5 | 108.2° | 109.8° |
| N7 | C8 | C7 | 123.9° | 126.9° |
| N7 | C8 | N4 | 109.5° | 106.3° |
| C6 | C5 | N8 | 106.6° | 109.5° |
| C6 | C5 | H5 | 107.0° | 109.4° |
| C5 | C6 | H6 | 110.1° | 109.5° |
| C5 | C6 | H6A | 110.1° | 109.4° |
| N8 | C5 | H5 | 114.9° | 109.5° |
| C5 | N8 | HN8 | 109.5° | 111.0° |
| C5 | N8 | HN8A | 109.5° | 111.1° |
| N6 | N5 | N4 | 108.3° | 109.2° |
| H6 | C6 | H6A | 108.8° | 109.5° |
| N5 | N4 | C8 | 107.1° | 106.8° |
| N5 | N4 | HN4 | 126.4° | 126.6° |
| C7 | C8 | N4 | 126.6° | 126.8° |
| C8 | N4 | HN4 | 126.4° | 126.6° |
| HN8 | N8 | HN8A | 109.5° | 111.0° |
| C3 | N2 | HN2 | 118.4° | 119.9° |
| N2 | C3 | C2 | 108.2° | 109.5° |
| N2 | C3 | C9 | 108.9° | 109.4° |
| N2 | C3 | H3 | 110.1° | 109.4° |
| C3 | N2 | C4 | 123.3° | 120.0° |
| HN2 | N2 | C4 | 118.3° | 120.1° |
| C2 | C3 | C9 | 107.8° | 109.5° |
| C2 | C3 | H3 | 111.2° | 109.5° |
| C3 | C2 | O3 | 119.8° | 120.0° |
| C3 | C2 | N1 | 118.7° | 120.0° |
| C9 | C3 | H3 | 110.5° | 109.5° |
| C3 | C9 | C10 | 115.7° | 109.5° |
| C3 | C9 | C11 | 110.7° | 109.5° |
| C3 | C9 | H9 | 103.8° | 109.5° |
| O3 | C2 | N1 | 121.5° | 120.0° |
| C10 | C9 | C11 | 107.9° | 109.5° |
| C10 | C9 | H9 | 106.7° | 109.4° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.4° | 109.5° |
| C11 | C9 | H9 | 112.1° | 109.4° |
| C9 | C11 | H11 | 109.5° | 109.4° |
| C9 | C11 | H11A | 109.5° | 109.5° |
| C9 | C11 | H11B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.4° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| C1 | N1 | HN1 | 118.4° | 119.9° |
| N1 | C1 | C19 | 110.8° | 109.5° |
| N1 | C1 | C12 | 105.4° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C1 | N1 | C2 | 123.1° | 120.0° |
| HN1 | N1 | C2 | 118.4° | 120.0° |
| C19 | C1 | C12 | 103.5° | 109.5° |
| C19 | C1 | H1 | 111.2° | 109.5° |
| C1 | C19 | O4 | 117.9° | 120.0° |
| C1 | C19 | N9 | 121.1° | 120.0° |
| C12 | C1 | H1 | 116.1° | 109.4° |
| C1 | C12 | C13 | 112.6° | 109.5° |
| C1 | C12 | H12 | 108.4° | 109.5° |
| C1 | C12 | H12A | 108.5° | 109.4° |
| O4 | C19 | N9 | 120.9° | 120.0° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C13 | C12 | H12A | 108.4° | 109.5° |
| C12 | C13 | C14 | 109.0° | 109.5° |
| C12 | C13 | C18 | 111.4° | 109.5° |
| C12 | C13 | H13 | 109.9° | 109.4° |
| H12 | C12 | H12A | 110.5° | 109.4° |
| C14 | C13 | C18 | 113.3° | 109.5° |
| C14 | C13 | H13 | 107.8° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.5° | 109.4° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C18 | C13 | H13 | 105.3° | 109.5° |
| C13 | C18 | H18 | 109.5° | 109.5° |
| C13 | C18 | H18A | 109.4° | 109.5° |
| C13 | C18 | H18B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| C20 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C20 | C21 | 106.3° | 109.5° |
| O5 | C20 | C22 | 113.6° | 109.4° |
| O5 | C20 | C29 | 102.0° | 109.5° |
| O6 | C29 | C20 | 125.8° | 120.0° |
| O6 | C29 | N10 | 123.4° | 120.0° |
| C21 | N9 | HN9 | 117.1° | 120.0° |
| N9 | C21 | C20 | 111.8° | 109.5° |
| N9 | C21 | H21 | 108.7° | 109.4° |
| N9 | C21 | H21A | 108.7° | 109.5° |
| C21 | N9 | C19 | 125.8° | 120.0° |
| HN9 | N9 | C19 | 117.1° | 120.0° |
| C21 | C20 | C22 | 110.7° | 109.4° |
| C21 | C20 | C29 | 112.9° | 109.5° |
| C20 | C21 | H21 | 108.7° | 109.5° |
| C20 | C21 | H21A | 108.7° | 109.5° |
| C22 | C20 | C29 | 111.1° | 109.5° |
| C20 | C22 | C52 | 121.3° | 109.5° |
| C20 | C22 | H22 | 105.7° | 109.5° |
| C20 | C22 | H22A | 105.7° | 109.5° |
| C20 | C29 | N10 | 110.8° | 120.0° |
| H21 | C21 | H21A | 110.2° | 109.5° |
| C52 | C22 | H22 | 105.7° | 109.4° |
| C52 | C22 | H22A | 105.7° | 109.5° |
| C22 | C52 | C23 | 117.2° | 109.5° |
| C22 | C52 | H52 | 107.0° | 109.4° |
| C22 | C52 | H52A | 107.0° | 109.5° |
| H22 | C22 | H22A | 113.0° | 109.4° |
| C24 | C23 | C28 | 117.3° | 120.0° |
| C24 | C23 | C52 | 123.5° | 120.0° |
| C23 | C24 | C25 | 121.2° | 120.0° |
| C23 | C24 | H24 | 119.4° | 120.0° |
| C28 | C23 | C52 | 119.2° | 120.0° |
| C23 | C28 | C27 | 121.5° | 120.0° |
| C23 | C28 | H28 | 119.2° | 120.0° |
| C23 | C52 | H52 | 107.0° | 109.5° |
| C23 | C52 | H52A | 107.0° | 109.4° |
| C25 | C24 | H24 | 119.4° | 120.0° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C26 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C27 | C26 | H26 | 120.2° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | H28 | 119.2° | 120.0° |
| H52 | C52 | H52A | 111.9° | 109.5° |
| O8 | C36 | O7 | 124.4° | 120.0° |
| O8 | C36 | C34 | 116.5° | 120.0° |
| O7 | C36 | C34 | 119.1° | 120.0° |
| C36 | O7 | HO7 | 109.5° | 117.0° |
| C36 | C34 | C33 | 117.5° | 120.1° |
| C36 | C34 | C35 | 123.2° | 120.1° |
| C33 | C34 | C35 | 119.3° | 119.8° |
| C34 | C33 | C30 | 119.7° | 119.8° |
| C34 | C33 | H33 | 120.2° | 120.1° |
| C34 | C35 | C32 | 121.7° | 120.0° |
| C34 | C35 | H35 | 119.2° | 120.0° |
| C30 | C33 | H33 | 120.2° | 120.1° |
| C33 | C30 | C31 | 120.9° | 120.0° |
| C33 | C30 | N10 | 117.8° | 120.0° |
| C31 | C30 | N10 | 121.3° | 120.0° |
| C30 | C31 | C32 | 120.4° | 120.2° |
| C30 | C31 | H31 | 119.8° | 119.9° |
| C30 | N10 | HN10 | 120.4° | 120.0° |
| C30 | N10 | C29 | 119.1° | 120.0° |
| C32 | C31 | H31 | 119.8° | 119.9° |
| C31 | C32 | C35 | 117.9° | 120.2° |
| C31 | C32 | H32 | 121.0° | 119.8° |
| C35 | C32 | H32 | 121.0° | 120.0° |
| C32 | C35 | H35 | 119.1° | 120.0° |
| HN10 | N10 | C29 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | N3 | C6 | 0.4° | 0.1° |
| O1 | C7 | N3 | C8 | 179.3° | 179.9° |
| O1 | C7 | N3 | HN3 | 179.6° | 180.0° |
| O1 | C7 | C8 | N7 | 2.9° | 179.7° |
| O1 | C7 | C8 | N4 | 178.1° | 0.1° |
| O2 | C4 | C5 | N2 | 179.3° | 180.0° |
| O2 | C4 | C5 | C6 | 112.8° | 100.0° |
| O2 | C4 | C5 | N8 | 5.4° | 20.0° |
| O2 | C4 | C5 | H5 | 128.8° | 140.1° |
| O2 | C4 | N2 | C3 | 5.9° | 0.0° |
| O2 | C4 | N2 | HN2 | 174.1° | 179.9° |
| C6 | N3 | C7 | HN3 | 180.0° | 179.9° |
| N3 | C6 | C5 | C4 | 42.8° | 175.0° |
| N3 | C6 | C5 | H6 | 120.0° | 120.0° |
| N3 | C6 | C5 | H6A | 120.0° | 120.0° |
| N3 | C6 | C5 | N8 | 75.6° | 55.0° |
| N3 | C6 | C5 | H5 | 161.0° | 65.1° |
| N3 | C6 | H6 | H6A | 120.7° | 120.1° |
| C6 | N3 | C7 | C8 | 178.9° | 180.0° |
| N3 | C7 | C8 | N7 | 176.4° | 0.4° |
| C7 | N3 | C6 | C5 | 71.9° | 180.0° |
| C7 | N3 | C6 | H6 | 48.1° | 60.0° |
| C7 | N3 | C6 | H6A | 168.1° | 60.1° |
| N3 | C7 | C8 | N4 | 2.5° | 180.0° |
| HN3 | N3 | C6 | C5 | 108.1° | 0.1° |
| HN3 | N3 | C6 | H6 | 131.9° | 119.9° |
| HN3 | N3 | C6 | H6A | 11.9° | 120.0° |
| HN3 | N3 | C7 | C8 | 1.1° | 0.1° |
| C4 | C5 | C6 | N8 | 118.4° | 120.0° |
| C4 | C5 | C6 | H5 | 118.2° | 120.0° |
| C4 | C5 | N8 | H5 | 118.2° | 120.0° |
| C4 | C5 | C6 | H6 | 162.8° | 65.0° |
| C4 | C5 | C6 | H6A | 77.2° | 55.0° |
| C4 | C5 | N8 | HN8 | 180.0° | 64.0° |
| C4 | C5 | N8 | HN8A | 60.0° | 60.0° |
| C5 | C4 | N2 | C3 | 174.8° | 180.0° |
| C5 | C4 | N2 | HN2 | 5.2° | 0.0° |
| N7 | N6 | N5 | N4 | 0.8° | 0.0° |
| N6 | N7 | C8 | C7 | 179.6° | 179.7° |
| N6 | N7 | C8 | N4 | 0.5° | 0.0° |
| C8 | N7 | N6 | N5 | 0.9° | 0.0° |
| N7 | C8 | N4 | N5 | 0.1° | 0.0° |
| N7 | C8 | C7 | N4 | 178.9° | 179.6° |
| N7 | C8 | N4 | HN4 | 179.9° | 179.7° |
| C6 | C5 | N8 | H5 | 118.4° | 120.0° |
| C5 | C6 | H6 | H6A | 120.8° | 119.9° |
| C6 | C5 | N8 | HN8 | 56.6° | 176.0° |
| C6 | C5 | N8 | HN8A | 176.6° | 60.0° |
| C6 | C5 | C4 | N2 | 67.9° | 80.0° |
| N8 | C5 | C6 | H6 | 44.4° | 175.0° |
| N8 | C5 | C6 | H6A | 164.4° | 65.0° |
| C5 | N8 | HN8 | HN8A | 120.0° | 124.0° |
| N8 | C5 | C4 | N2 | 173.9° | 160.0° |
| H5 | C5 | C6 | H6 | 79.0° | 55.0° |
| H5 | C5 | C6 | H6A | 41.0° | 175.0° |
| H5 | C5 | N8 | HN8 | 61.8° | 56.0° |
| H5 | C5 | N8 | HN8A | 58.2° | 180.0° |
| H5 | C5 | C4 | N2 | 50.5° | 40.0° |
| N6 | N5 | N4 | C8 | 0.5° | 0.0° |
| N6 | N5 | N4 | HN4 | 179.5° | 179.7° |
| N5 | N4 | C8 | C7 | 179.1° | 179.7° |
| N5 | N4 | C8 | HN4 | 180.0° | 179.7° |
| C7 | C8 | N4 | HN4 | 0.9° | 0.0° |
| C3 | N2 | HN2 | C4 | 180.0° | 180.0° |
| N2 | C3 | C2 | C9 | 117.6° | 120.0° |
| N2 | C3 | C2 | H3 | 121.1° | 120.0° |
| N2 | C3 | C9 | H3 | 121.1° | 120.0° |
| N2 | C3 | C2 | O3 | 36.6° | 17.0° |
| N2 | C3 | C9 | C10 | 67.2° | 65.0° |
| N2 | C3 | C9 | C11 | 169.7° | 174.9° |
| N2 | C3 | C9 | H9 | 49.3° | 54.9° |
| N2 | C3 | C2 | N1 | 144.0° | 163.0° |
| HN2 | N2 | C3 | C2 | 110.2° | 25.0° |
| HN2 | N2 | C3 | C9 | 6.7° | 95.0° |
| HN2 | N2 | C3 | H3 | 128.1° | 145.0° |
| C2 | C3 | C9 | H3 | 121.7° | 120.0° |
| C3 | C2 | O3 | N1 | 179.4° | 180.0° |
| C2 | C3 | C9 | C10 | 50.0° | 55.0° |
| C2 | C3 | C9 | C11 | 73.1° | 65.1° |
| C2 | C3 | C9 | H9 | 166.5° | 175.0° |
| C3 | C2 | N1 | C1 | 178.4° | 173.8° |
| C3 | C2 | N1 | HN1 | 1.6° | 6.3° |
| C2 | C3 | N2 | C4 | 69.8° | 155.0° |
| C9 | C3 | C2 | O3 | 81.0° | 103.0° |
| C3 | C9 | C10 | C11 | 124.5° | 120.0° |
| C3 | C9 | C10 | H9 | 114.8° | 120.0° |
| C3 | C9 | C11 | H9 | 115.3° | 120.0° |
| C3 | C9 | C10 | H10 | 180.0° | 60.0° |
| C3 | C9 | C10 | H10A | 60.0° | 180.0° |
| C3 | C9 | C10 | H10B | 60.0° | 59.9° |
| C3 | C9 | C11 | H11 | 180.0° | 56.5° |
| C3 | C9 | C11 | H11A | 60.0° | 176.4° |
| C3 | C9 | C11 | H11B | 60.0° | 63.5° |
| C9 | C3 | N2 | C4 | 173.3° | 85.0° |
| C9 | C3 | C2 | N1 | 98.4° | 77.0° |
| H3 | C3 | C2 | O3 | 157.7° | 137.0° |
| H3 | C3 | C9 | C10 | 171.7° | 175.0° |
| H3 | C3 | C9 | C11 | 48.6° | 55.0° |
| H3 | C3 | C9 | H9 | 71.8° | 65.0° |
| H3 | C3 | N2 | C4 | 51.9° | 35.0° |
| H3 | C3 | C2 | N1 | 22.9° | 43.1° |
| O3 | C2 | N1 | C1 | 1.0° | 6.2° |
| O3 | C2 | N1 | HN1 | 179.0° | 173.8° |
| C10 | C9 | C11 | H9 | 117.2° | 119.9° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 120.1° |
| C10 | C9 | C11 | H11 | 52.5° | 176.5° |
| C10 | C9 | C11 | H11A | 67.5° | 63.5° |
| C10 | C9 | C11 | H11B | 172.5° | 56.6° |
| C11 | C9 | C10 | H10 | 55.5° | 60.0° |
| C11 | C9 | C10 | H10A | 175.5° | 59.9° |
| C11 | C9 | C10 | H10B | 64.5° | 180.0° |
| C9 | C11 | H11 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11B | 120.0° | 120.0° |
| C9 | C11 | H11A | H11B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 65.2° | 180.0° |
| H9 | C9 | C10 | H10A | 54.8° | 60.0° |
| H9 | C9 | C10 | H10B | 174.8° | 60.1° |
| H9 | C9 | C11 | H11 | 64.7° | 63.6° |
| H9 | C9 | C11 | H11A | 175.3° | 56.4° |
| H9 | C9 | C11 | H11B | 55.3° | 176.5° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| C1 | N1 | HN1 | C2 | 180.0° | 180.0° |
| N1 | C1 | C19 | C12 | 112.5° | 120.1° |
| N1 | C1 | C19 | H1 | 122.1° | 120.0° |
| N1 | C1 | C12 | H1 | 121.4° | 120.0° |
| N1 | C1 | C19 | O4 | 29.3° | 18.7° |
| N1 | C1 | C12 | C13 | 64.3° | 176.4° |
| N1 | C1 | C12 | H12 | 55.7° | 56.4° |
| N1 | C1 | C12 | H12A | 175.7° | 63.6° |
| N1 | C1 | C19 | N9 | 152.6° | 161.3° |
| HN1 | N1 | C1 | C19 | 77.0° | 21.7° |
| HN1 | N1 | C1 | C12 | 34.3° | 98.4° |
| HN1 | N1 | C1 | H1 | 159.9° | 141.7° |
| C19 | C1 | C12 | H1 | 122.2° | 120.0° |
| C1 | C19 | O4 | N9 | 178.1° | 180.0° |
| C19 | C1 | C12 | C13 | 179.3° | 63.5° |
| C19 | C1 | C12 | H12 | 60.7° | 176.4° |
| C19 | C1 | C12 | H12A | 59.3° | 56.5° |
| C1 | C19 | N9 | C21 | 177.6° | 177.4° |
| C1 | C19 | N9 | HN9 | 2.4° | 2.6° |
| C19 | C1 | N1 | C2 | 103.0° | 158.4° |
| C12 | C1 | C19 | O4 | 83.3° | 101.3° |
| C1 | C12 | C13 | H12 | 120.0° | 120.0° |
| C1 | C12 | C13 | H12A | 120.0° | 120.0° |
| C1 | C12 | H12 | H12A | 118.8° | 119.9° |
| C1 | C12 | C13 | C14 | 56.1° | 64.3° |
| C1 | C12 | C13 | C18 | 178.2° | 175.7° |
| C1 | C12 | C13 | H13 | 61.9° | 55.7° |
| C12 | C1 | N1 | C2 | 145.7° | 81.6° |
| C12 | C1 | C19 | N9 | 94.8° | 78.7° |
| H1 | C1 | C19 | O4 | 151.3° | 138.7° |
| H1 | C1 | C12 | C13 | 57.1° | 56.5° |
| H1 | C1 | C12 | H12 | 177.1° | 63.6° |
| H1 | C1 | C12 | H12A | 62.9° | 176.5° |
| H1 | C1 | N1 | C2 | 20.1° | 38.4° |
| H1 | C1 | C19 | N9 | 30.6° | 41.3° |
| O4 | C19 | N9 | C21 | 0.5° | 2.6° |
| O4 | C19 | N9 | HN9 | 179.5° | 177.4° |
| C13 | C12 | H12 | H12A | 118.7° | 120.0° |
| C12 | C13 | C14 | C18 | 124.6° | 120.0° |
| C12 | C13 | C14 | H13 | 119.3° | 119.9° |
| C12 | C13 | C18 | H13 | 119.1° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 174.5° |
| C12 | C13 | C14 | H14A | 60.0° | 65.5° |
| C12 | C13 | C14 | H14B | 60.0° | 54.5° |
| C12 | C13 | C18 | H18 | 180.0° | 60.0° |
| C12 | C13 | C18 | H18A | 60.0° | 180.0° |
| C12 | C13 | C18 | H18B | 60.0° | 60.0° |
| H12 | C12 | C13 | C14 | 176.0° | 55.8° |
| H12 | C12 | C13 | C18 | 58.2° | 64.3° |
| H12 | C12 | C13 | H13 | 58.1° | 175.7° |
| H12A | C12 | C13 | C14 | 63.9° | 175.7° |
| H12A | C12 | C13 | C18 | 61.8° | 55.7° |
| H12A | C12 | C13 | H13 | 178.1° | 64.3° |
| C14 | C13 | C18 | H13 | 117.6° | 120.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C18 | H18 | 56.7° | 180.0° |
| C14 | C13 | C18 | H18A | 176.7° | 60.0° |
| C14 | C13 | C18 | H18B | 63.3° | 60.0° |
| C18 | C13 | C14 | H14 | 55.4° | 54.4° |
| C18 | C13 | C14 | H14A | 64.6° | 174.4° |
| C18 | C13 | C14 | H14B | 175.4° | 65.5° |
| C13 | C18 | H18 | H18A | 120.0° | 120.0° |
| C13 | C18 | H18 | H18B | 120.0° | 120.0° |
| C13 | C18 | H18A | H18B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 60.7° | 65.6° |
| H13 | C13 | C14 | H14A | 179.3° | 54.4° |
| H13 | C13 | C14 | H14B | 59.3° | 174.4° |
| H13 | C13 | C18 | H18 | 60.9° | 60.0° |
| H13 | C13 | C18 | H18A | 59.1° | 60.0° |
| H13 | C13 | C18 | H18B | 179.1° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| O5 | C20 | C29 | O6 | 176.3° | 144.9° |
| O5 | C20 | C21 | N9 | 62.8° | 64.9° |
| O5 | C20 | C21 | C22 | 123.7° | 119.9° |
| O5 | C20 | C21 | C29 | 111.0° | 120.1° |
| O5 | C20 | C22 | C29 | 114.3° | 120.1° |
| O5 | C20 | C21 | H21 | 177.2° | 55.0° |
| O5 | C20 | C21 | H21A | 57.2° | 175.0° |
| O5 | C20 | C22 | C52 | 6.8° | 65.1° |
| O5 | C20 | C22 | H22 | 126.8° | 175.0° |
| O5 | C20 | C22 | H22A | 113.2° | 55.0° |
| O5 | C20 | C29 | N10 | 4.6° | 34.9° |
| HO5 | O5 | C20 | C21 | 58.1° | 60.0° |
| HO5 | O5 | C20 | C22 | 180.0° | 180.0° |
| HO5 | O5 | C20 | C29 | 60.4° | 60.0° |
| O6 | C29 | C20 | C21 | 70.1° | 24.9° |
| O6 | C29 | C20 | C22 | 54.9° | 95.1° |
| O6 | C29 | C20 | N10 | 179.1° | 179.9° |
| O6 | C29 | N10 | C30 | 1.0° | 5.2° |
| O6 | C29 | N10 | HN10 | 179.0° | 174.8° |
| C21 | N9 | HN9 | C19 | 180.0° | 180.0° |
| N9 | C21 | C20 | H21 | 120.0° | 120.0° |
| N9 | C21 | C20 | H21A | 120.0° | 120.0° |
| N9 | C21 | C20 | C22 | 173.4° | 55.0° |
| N9 | C21 | C20 | C29 | 48.2° | 175.0° |
| N9 | C21 | H21 | H21A | 119.0° | 120.0° |
| HN9 | N9 | C21 | C20 | 72.9° | 0.0° |
| HN9 | N9 | C21 | H21 | 167.1° | 120.0° |
| HN9 | N9 | C21 | H21A | 47.1° | 120.0° |
| C21 | C20 | C22 | C29 | 126.3° | 120.0° |
| C20 | C21 | H21 | H21A | 119.0° | 120.0° |
| C21 | C20 | C22 | C52 | 126.2° | 175.0° |
| C21 | C20 | C22 | H22 | 113.8° | 55.0° |
| C21 | C20 | C22 | H22A | 6.2° | 64.9° |
| C20 | C21 | N9 | C19 | 107.0° | 180.0° |
| C21 | C20 | C29 | N10 | 109.1° | 155.0° |
| C22 | C20 | C21 | H21 | 53.4° | 175.0° |
| C22 | C20 | C21 | H21A | 66.6° | 65.1° |
| C20 | C22 | C52 | H22 | 120.0° | 120.0° |
| C20 | C22 | C52 | H22A | 120.0° | 120.1° |
| C20 | C22 | H22 | H22A | 115.1° | 120.0° |
| C20 | C22 | C52 | C23 | 135.2° | 180.0° |
| C20 | C22 | C52 | H52 | 15.2° | 60.0° |
| C20 | C22 | C52 | H52A | 104.9° | 60.0° |
| C22 | C20 | C29 | N10 | 125.9° | 85.1° |
| C29 | C20 | C21 | H21 | 71.8° | 65.1° |
| C29 | C20 | C21 | H21A | 168.2° | 54.9° |
| C29 | C20 | C22 | C52 | 107.5° | 55.0° |
| C29 | C20 | C22 | H22 | 12.5° | 65.0° |
| C29 | C20 | C22 | H22A | 132.5° | 175.1° |
| C20 | C29 | N10 | C30 | 179.9° | 174.9° |
| C20 | C29 | N10 | HN10 | 0.1° | 5.1° |
| H21 | C21 | N9 | C19 | 12.9° | 60.0° |
| H21A | C21 | N9 | C19 | 133.0° | 60.0° |
| C52 | C22 | H22 | H22A | 115.1° | 120.0° |
| C22 | C52 | C23 | C24 | 0.2° | 89.9° |
| C22 | C52 | C23 | C28 | 179.6° | 90.3° |
| C22 | C52 | C23 | H52 | 120.0° | 120.0° |
| C22 | C52 | C23 | H52A | 120.0° | 120.0° |
| C22 | C52 | H52 | H52A | 116.8° | 120.0° |
| H22 | C22 | C52 | C23 | 104.9° | 60.0° |
| H22 | C22 | C52 | H52 | 135.1° | NaN° |
| H22 | C22 | C52 | H52A | 15.1° | 60.0° |
| H22A | C22 | C52 | C23 | 15.2° | 59.9° |
| H22A | C22 | C52 | H52 | 104.8° | 60.0° |
| H22A | C22 | C52 | H52A | 135.1° | 180.0° |
| C24 | C23 | C28 | C52 | 179.8° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.8° | 0.0° |
| C23 | C24 | C25 | H25 | 179.2° | 180.0° |
| C24 | C23 | C28 | C27 | 0.4° | 0.6° |
| C24 | C23 | C28 | H28 | 179.6° | 180.0° |
| C24 | C23 | C52 | H52 | 119.8° | 30.0° |
| C24 | C23 | C52 | H52A | 120.2° | 150.0° |
| C28 | C23 | C24 | C25 | 0.7° | 0.3° |
| C28 | C23 | C24 | H24 | 179.3° | 179.7° |
| C23 | C28 | C27 | C26 | 0.2° | 0.6° |
| C23 | C28 | C27 | H28 | 180.0° | 179.4° |
| C23 | C28 | C27 | H27 | 179.9° | 179.7° |
| C28 | C23 | C52 | H52 | 60.4° | 149.7° |
| C28 | C23 | C52 | H52A | 59.6° | 29.7° |
| C52 | C23 | C24 | C25 | 179.5° | 180.0° |
| C52 | C23 | C24 | H24 | 0.5° | 0.1° |
| C52 | C23 | C28 | C27 | 179.8° | 179.7° |
| C52 | C23 | C28 | H28 | 0.2° | 0.3° |
| C23 | C52 | H52 | H52A | 116.8° | 120.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.5° | 0.0° |
| C24 | C25 | C26 | H26 | 179.5° | 180.0° |
| H24 | C24 | C25 | C26 | 179.2° | 180.0° |
| H24 | C24 | C25 | H25 | 0.7° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.3° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 179.5° | 180.0° |
| H25 | C25 | C26 | H26 | 0.5° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | H28 | 179.8° | 180.0° |
| H26 | C26 | C27 | C28 | 179.8° | 179.7° |
| H26 | C26 | C27 | H27 | 0.2° | 0.0° |
| H27 | C27 | C28 | H28 | 0.2° | 0.3° |
| O8 | C36 | O7 | C34 | 179.6° | 179.9° |
| O8 | C36 | O7 | HO7 | 0.0° | 0.0° |
| O8 | C36 | C34 | C33 | 20.8° | 0.0° |
| O8 | C36 | C34 | C35 | 159.4° | 180.0° |
| O7 | C36 | C34 | C33 | 159.6° | 180.0° |
| O7 | C36 | C34 | C35 | 20.2° | 0.0° |
| C34 | C36 | O7 | HO7 | 179.6° | 180.0° |
| C36 | C34 | C33 | C35 | 179.8° | 180.0° |
| C36 | C34 | C33 | C30 | 179.9° | 180.0° |
| C36 | C34 | C33 | H33 | 0.1° | 0.1° |
| C36 | C34 | C35 | C32 | 179.7° | 179.8° |
| C36 | C34 | C35 | H35 | 0.3° | 0.0° |
| C34 | C33 | C30 | H33 | 180.0° | 179.9° |
| C34 | C33 | C30 | C31 | 0.6° | 0.3° |
| C34 | C33 | C30 | N10 | 179.3° | 180.0° |
| C33 | C34 | C35 | C32 | 0.5° | 0.3° |
| C33 | C34 | C35 | H35 | 179.5° | 180.0° |
| C35 | C34 | C33 | C30 | 0.1° | 0.0° |
| C35 | C34 | C33 | H33 | 179.9° | 180.0° |
| C34 | C35 | C32 | C31 | 0.2° | 0.2° |
| C34 | C35 | C32 | H35 | 180.0° | 179.8° |
| C34 | C35 | C32 | H32 | 179.9° | 179.8° |
| C33 | C30 | C31 | N10 | 179.9° | 179.7° |
| C33 | C30 | C31 | C32 | 1.0° | 0.3° |
| C33 | C30 | C31 | H31 | 179.0° | 179.8° |
| C33 | C30 | N10 | HN10 | 179.6° | 33.6° |
| C33 | C30 | N10 | C29 | 0.4° | 146.4° |
| H33 | C33 | C30 | C31 | 179.4° | 179.7° |
| H33 | C33 | C30 | N10 | 0.7° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C35 | 0.6° | 0.0° |
| C30 | C31 | C32 | H32 | 179.4° | 180.0° |
| C31 | C30 | N10 | HN10 | 0.3° | 146.1° |
| C31 | C30 | N10 | C29 | 179.7° | 33.9° |
| N10 | C30 | C31 | C32 | 178.9° | 180.0° |
| N10 | C30 | C31 | H31 | 1.1° | 0.1° |
| C30 | N10 | HN10 | C29 | 180.0° | 180.0° |
| C31 | C32 | C35 | H32 | 180.0° | 180.0° |
| C31 | C32 | C35 | H35 | 179.8° | 180.0° |
| H31 | C31 | C32 | C35 | 179.4° | 180.0° |
| H31 | C31 | C32 | H32 | 0.6° | 0.0° |
| H32 | C32 | C35 | H35 | 0.1° | 0.0° |
