PRD_002301
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C1 | C2 | sing | 1.32Å | 1.32Å | |
| C1 | C3 | sing | 1.56Å | 1.56Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.15Å | 1.15Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C3 | H4 | sing | 1.10Å | 1.10Å | |
| C3 | H5 | sing | 1.10Å | 1.10Å | |
| N2 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | |
| C4 | C7 | sing | 1.49Å | 1.49Å | |
| C5 | O2 | sing | 1.37Å | 1.37Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O3 | doub | 1.20Å | 1.20Å | |
| N2 | H6 | sing | 1.00Å | 1.00Å | |
| C4 | H7 | sing | 1.10Å | 1.10Å | |
| C5 | H8 | sing | 1.10Å | 1.10Å | |
| O2 | H9 | sing | 0.95Å | 0.95Å | |
| C6 | H10 | sing | 1.10Å | 1.10Å | |
| C6 | H11 | sing | 1.10Å | 1.10Å | |
| C6 | H12 | sing | 1.10Å | 1.10Å | |
| N3 | C8 | sing | 1.52Å | 1.52Å | |
| N3 | H13 | sing | 1.00Å | 1.00Å | |
| C8 | C9 | sing | 1.57Å | 1.57Å | |
| C8 | C10 | sing | 1.57Å | 1.57Å | |
| C8 | H14 | sing | 1.10Å | 1.10Å | |
| C9 | O4 | doub | 1.19Å | 1.19Å | |
| C10 | S1 | sing | 1.83Å | 1.83Å | |
| C10 | H15 | sing | 1.10Å | 1.10Å | |
| C10 | H16 | sing | 1.10Å | 1.10Å | |
| N4 | C11 | sing | 1.45Å | 1.45Å | |
| N4 | C15 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.43Å | 1.43Å | |
| C11 | C13 | sing | 1.55Å | 1.55Å | |
| C11 | H17 | sing | 1.10Å | 1.10Å | |
| C12 | O5 | doub | 1.14Å | 1.14Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C13 | H18 | sing | 1.10Å | 1.10Å | |
| C13 | H19 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | O6 | sing | 1.30Å | 1.30Å | |
| C14 | H20 | sing | 1.10Å | 1.10Å | |
| C15 | H21 | sing | 1.10Å | 1.10Å | |
| C15 | H22 | sing | 1.10Å | 1.10Å | |
| O6 | H23 | sing | 0.95Å | 0.95Å | |
| N5 | C16 | sing | 1.41Å | 1.41Å | |
| N5 | H24 | sing | 1.00Å | 1.00Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | |
| C16 | C18 | sing | 1.45Å | 1.45Å | |
| C16 | H25 | sing | 1.10Å | 1.10Å | |
| C17 | O7 | doub | 1.22Å | 1.22Å | |
| C18 | H26 | sing | 1.10Å | 1.10Å | |
| C18 | H27 | sing | 1.10Å | 1.10Å | |
| C18 | H28 | sing | 1.10Å | 1.10Å | |
| N6 | C19 | sing | 1.38Å | 1.38Å | |
| N6 | H29 | sing | 1.00Å | 1.00Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | |
| C19 | C21 | sing | 1.43Å | 1.43Å | |
| C19 | H30 | sing | 1.10Å | 1.10Å | |
| C20 | O8 | doub | 1.18Å | 1.18Å | |
| C21 | C22 | sing | 1.46Å | 1.46Å | |
| C21 | H31 | sing | 1.10Å | 1.10Å | |
| C21 | H32 | sing | 1.10Å | 1.10Å | |
| C22 | C23 | doub | 1.29Å | 1.29Å | Aromatic |
| C22 | C24 | sing | 1.47Å | 1.47Å | Aromatic |
| C23 | N7 | sing | 1.24Å | 1.24Å | Aromatic |
| C24 | C25 | doub | 1.32Å | 1.32Å | Aromatic |
| C24 | C26 | sing | 1.34Å | 1.34Å | Aromatic |
| N7 | C25 | sing | 1.29Å | 1.29Å | Aromatic |
| C25 | C27 | sing | 1.28Å | 1.28Å | Aromatic |
| C26 | C28 | doub | 1.36Å | 1.36Å | Aromatic |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | C29 | doub | 1.34Å | 1.34Å | Aromatic |
| C27 | H34 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.36Å | 1.36Å | Aromatic |
| C28 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | H36 | sing | 1.08Å | 1.08Å | |
| O11 | C34 | sing | 1.29Å | 1.29Å | |
| C34 | C30 | sing | 1.45Å | 1.45Å | |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| C31 | C32 | sing | 1.47Å | 1.47Å | |
| C30 | C35 | sing | 1.48Å | 1.48Å | |
| C30 | O10 | sing | 1.30Å | 1.30Å | |
| N8 | C32 | sing | 1.46Å | 1.46Å | |
| C32 | C33 | sing | 1.45Å | 1.45Å | |
| C33 | O9 | doub | 1.21Å | 1.21Å | |
| C31 | H37 | sing | 1.10Å | 1.10Å | |
| C31 | H38 | sing | 1.10Å | 1.10Å | |
| C32 | H39 | sing | 1.10Å | 1.10Å | |
| N8 | H40 | sing | 1.00Å | 1.00Å | |
| O10 | H41 | sing | 0.95Å | 0.95Å | |
| C34 | H42 | sing | 1.10Å | 1.10Å | |
| C34 | H43 | sing | 1.10Å | 1.10Å | |
| C35 | H44 | sing | 1.10Å | 1.10Å | |
| C35 | H45 | sing | 1.10Å | 1.10Å | |
| C35 | H46 | sing | 1.10Å | 1.10Å | |
| O11 | H47 | sing | 0.95Å | 0.95Å | |
| N1 | C33 | sing | 1.30Å | 1.30Å | |
| C2 | N2 | sing | 1.30Å | 1.30Å | |
| C7 | N3 | sing | 1.30Å | 1.30Å | |
| C9 | N4 | sing | 1.32Å | 1.32Å | |
| S1 | C23 | sing | 1.61Å | 1.61Å | |
| S1 | N7 | sing | 2.08Å | 2.08Å | |
| C12 | N5 | sing | 1.28Å | 1.28Å | |
| C17 | N6 | sing | 1.31Å | 1.31Å | |
| C20 | N8 | sing | 1.29Å | 1.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 122.6° | 122.6° |
| N1 | C1 | C2 | 112.0° | 112.0° |
| N1 | C1 | C3 | 112.7° | 112.7° |
| N1 | C1 | H2 | 108.5° | 108.5° |
| C1 | N1 | C33 | 114.8° | 114.8° |
| H1 | N1 | C33 | 122.6° | 122.6° |
| C2 | C1 | C3 | 106.6° | 106.6° |
| C2 | C1 | H2 | 110.1° | 110.1° |
| C1 | C2 | O1 | 111.4° | 111.4° |
| C1 | C2 | N2 | 125.1° | 125.1° |
| C3 | C1 | H2 | 106.9° | 106.9° |
| C1 | C3 | H3 | 109.5° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.4° | 109.5° |
| O1 | C2 | N2 | 123.4° | 123.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| N2 | C4 | C5 | 106.7° | 106.7° |
| N2 | C4 | C7 | 123.7° | 123.7° |
| C4 | N2 | H6 | 116.5° | 116.5° |
| N2 | C4 | H7 | 106.4° | 106.4° |
| C4 | N2 | C2 | 127.0° | 127.0° |
| C5 | C4 | C7 | 106.7° | 106.7° |
| C4 | C5 | O2 | 119.2° | 119.2° |
| C4 | C5 | C6 | 112.4° | 112.4° |
| C5 | C4 | H7 | 106.7° | 106.7° |
| C4 | C5 | H8 | 106.9° | 106.9° |
| C4 | C7 | O3 | 126.1° | 126.1° |
| C7 | C4 | H7 | 105.7° | 105.7° |
| C4 | C7 | N3 | 123.9° | 123.9° |
| O2 | C5 | C6 | 104.8° | 104.8° |
| O2 | C5 | H8 | 107.2° | 107.2° |
| C5 | O2 | H9 | 109.5° | 109.5° |
| C6 | C5 | H8 | 105.4° | 105.4° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| O3 | C7 | N3 | 109.4° | 109.4° |
| H6 | N2 | C2 | 116.5° | 116.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| C8 | N3 | H13 | 116.5° | 116.5° |
| N3 | C8 | C9 | 127.5° | 127.5° |
| N3 | C8 | C10 | 120.4° | 120.4° |
| N3 | C8 | H14 | 95.5° | 95.5° |
| C8 | N3 | C7 | 127.1° | 127.1° |
| H13 | N3 | C7 | 116.5° | 116.5° |
| C9 | C8 | C10 | 109.5° | 109.5° |
| C9 | C8 | H14 | 95.3° | 95.3° |
| C8 | C9 | O4 | 104.7° | 104.7° |
| C8 | C9 | N4 | 141.5° | 141.5° |
| C10 | C8 | H14 | 95.3° | 95.3° |
| C8 | C10 | S1 | 130.4° | 130.4° |
| C8 | C10 | H15 | 104.0° | 104.0° |
| C8 | C10 | H16 | 104.0° | 104.0° |
| O4 | C9 | N4 | 113.8° | 113.8° |
| S1 | C10 | H15 | 104.0° | 104.0° |
| S1 | C10 | H16 | 104.0° | 104.0° |
| C10 | S1 | C23 | 109.2° | 109.2° |
| C10 | S1 | N7 | 123.9° | 123.9° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| C11 | N4 | C15 | 98.7° | 98.7° |
| N4 | C11 | C12 | 126.4° | 126.4° |
| N4 | C11 | C13 | 102.7° | 102.7° |
| N4 | C11 | H17 | 109.2° | 109.2° |
| C11 | N4 | C9 | 122.6° | 122.6° |
| N4 | C15 | C14 | 111.0° | 111.0° |
| N4 | C15 | H21 | 109.1° | 109.1° |
| N4 | C15 | H22 | 109.1° | 109.1° |
| C15 | N4 | C9 | 108.7° | 108.7° |
| C12 | C11 | C13 | 99.4° | 99.4° |
| C12 | C11 | H17 | 109.3° | 109.3° |
| C11 | C12 | O5 | 121.9° | 121.9° |
| C11 | C12 | N5 | 121.2° | 121.2° |
| C13 | C11 | H17 | 107.9° | 107.9° |
| C11 | C13 | C14 | 106.1° | 106.1° |
| C11 | C13 | H18 | 110.3° | 110.3° |
| C11 | C13 | H19 | 110.3° | 110.3° |
| O5 | C12 | N5 | 116.8° | 116.8° |
| C14 | C13 | H18 | 110.3° | 110.3° |
| C14 | C13 | H19 | 110.3° | 110.3° |
| C13 | C14 | C15 | 98.8° | 98.8° |
| C13 | C14 | O6 | 109.7° | 109.7° |
| C13 | C14 | H20 | 110.8° | 110.8° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| C15 | C14 | O6 | 110.5° | 110.5° |
| C15 | C14 | H20 | 111.1° | 111.1° |
| C14 | C15 | H21 | 109.1° | 109.1° |
| C14 | C15 | H22 | 109.1° | 109.1° |
| O6 | C14 | H20 | 114.8° | 114.8° |
| C14 | O6 | H23 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| C16 | N5 | H24 | 117.7° | 117.7° |
| N5 | C16 | C17 | 107.8° | 107.8° |
| N5 | C16 | C18 | 119.5° | 119.5° |
| N5 | C16 | H25 | 107.5° | 107.5° |
| C16 | N5 | C12 | 124.7° | 124.7° |
| H24 | N5 | C12 | 117.6° | 117.6° |
| C17 | C16 | C18 | 106.9° | 106.9° |
| C17 | C16 | H25 | 107.7° | 107.7° |
| C16 | C17 | O7 | 117.5° | 117.5° |
| C16 | C17 | N6 | 126.3° | 126.3° |
| C18 | C16 | H25 | 107.0° | 107.0° |
| C16 | C18 | H26 | 109.5° | 109.5° |
| C16 | C18 | H27 | 109.4° | 109.4° |
| C16 | C18 | H28 | 109.5° | 109.5° |
| O7 | C17 | N6 | 116.1° | 116.1° |
| H26 | C18 | H27 | 109.5° | 109.5° |
| H26 | C18 | H28 | 109.4° | 109.4° |
| H27 | C18 | H28 | 109.5° | 109.5° |
| C19 | N6 | H29 | 120.5° | 120.5° |
| N6 | C19 | C20 | 109.5° | 109.5° |
| N6 | C19 | C21 | 98.7° | 98.7° |
| N6 | C19 | H30 | 110.3° | 110.3° |
| C19 | N6 | C17 | 119.0° | 119.0° |
| H29 | N6 | C17 | 120.5° | 120.5° |
| C20 | C19 | C21 | 117.9° | 117.9° |
| C20 | C19 | H30 | 110.2° | 110.2° |
| C19 | C20 | O8 | 127.0° | 127.0° |
| C19 | C20 | N8 | 113.9° | 113.9° |
| C21 | C19 | H30 | 109.6° | 109.6° |
| C19 | C21 | C22 | 119.6° | 119.6° |
| C19 | C21 | H31 | 106.9° | 106.9° |
| C19 | C21 | H32 | 106.9° | 106.9° |
| O8 | C20 | N8 | 119.1° | 119.1° |
| C22 | C21 | H31 | 106.9° | 106.9° |
| C22 | C21 | H32 | 106.9° | 106.9° |
| C21 | C22 | C23 | 119.3° | 119.3° |
| C21 | C22 | C24 | 129.3° | 129.3° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| C23 | C22 | C24 | 101.0° | 101.0° |
| C22 | C23 | N7 | 110.6° | 110.6° |
| C22 | C23 | S1 | 122.2° | 122.2° |
| C22 | C24 | C25 | 102.6° | 102.6° |
| C22 | C24 | C26 | 135.5° | 135.5° |
| C23 | N7 | C25 | 108.9° | 108.9° |
| N7 | C23 | S1 | 93.1° | 93.1° |
| C23 | N7 | S1 | 50.5° | 50.5° |
| C25 | C24 | C26 | 121.5° | 121.5° |
| C24 | C25 | N7 | 109.0° | 109.0° |
| C24 | C25 | C27 | 119.1° | 119.1° |
| C24 | C26 | C28 | 118.0° | 118.0° |
| C24 | C26 | H33 | 121.0° | 121.0° |
| N7 | C25 | C27 | 130.1° | 130.1° |
| C25 | N7 | S1 | 148.5° | 148.5° |
| C25 | C27 | C29 | 123.0° | 123.0° |
| C25 | C27 | H34 | 118.5° | 118.5° |
| C28 | C26 | H33 | 121.0° | 121.0° |
| C26 | C28 | C29 | 119.1° | 119.1° |
| C26 | C28 | H35 | 120.4° | 120.4° |
| C29 | C27 | H34 | 118.5° | 118.5° |
| C27 | C29 | C28 | 117.7° | 117.7° |
| C27 | C29 | H36 | 121.1° | 121.1° |
| C29 | C28 | H35 | 120.5° | 120.5° |
| C28 | C29 | H36 | 121.2° | 121.2° |
| O11 | C34 | C30 | 111.4° | 111.4° |
| O11 | C34 | H42 | 109.0° | 108.9° |
| O11 | C34 | H43 | 109.0° | 109.0° |
| C34 | O11 | H47 | 109.5° | 109.5° |
| C34 | C30 | C31 | 114.1° | 114.1° |
| C34 | C30 | C35 | 102.3° | 102.3° |
| C34 | C30 | O10 | 110.5° | 110.5° |
| C30 | C34 | H42 | 109.0° | 109.0° |
| C30 | C34 | H43 | 109.0° | 109.0° |
| C30 | C31 | C32 | 110.8° | 110.8° |
| C31 | C30 | C35 | 108.7° | 108.7° |
| C31 | C30 | O10 | 110.5° | 110.5° |
| C30 | C31 | H37 | 109.1° | 109.1° |
| C30 | C31 | H38 | 109.1° | 109.1° |
| C31 | C32 | N8 | 101.5° | 101.5° |
| C31 | C32 | C33 | 118.8° | 118.8° |
| C32 | C31 | H37 | 109.1° | 109.1° |
| C32 | C31 | H38 | 109.1° | 109.1° |
| C31 | C32 | H39 | 106.6° | 106.6° |
| C35 | C30 | O10 | 110.5° | 110.5° |
| C30 | C35 | H44 | 109.5° | 109.5° |
| C30 | C35 | H45 | 109.5° | 109.5° |
| C30 | C35 | H46 | 109.4° | 109.5° |
| C30 | O10 | H41 | 109.5° | 109.5° |
| N8 | C32 | C33 | 115.4° | 115.4° |
| N8 | C32 | H39 | 106.7° | 106.7° |
| C32 | N8 | H40 | 118.5° | 118.5° |
| C32 | N8 | C20 | 123.1° | 123.1° |
| C32 | C33 | O9 | 122.3° | 122.3° |
| C33 | C32 | H39 | 107.0° | 107.0° |
| C32 | C33 | N1 | 122.5° | 122.5° |
| O9 | C33 | N1 | 114.6° | 114.6° |
| H37 | C31 | H38 | 109.5° | 109.5° |
| H40 | N8 | C20 | 118.4° | 118.4° |
| H42 | C34 | H43 | 109.4° | 109.4° |
| H44 | C35 | H45 | 109.4° | 109.4° |
| H44 | C35 | H46 | 109.5° | 109.5° |
| H45 | C35 | H46 | 109.5° | 109.5° |
| C23 | S1 | N7 | 36.4° | 36.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C33 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 123.6° | 123.6° |
| N1 | C1 | C2 | H2 | 120.8° | 120.8° |
| N1 | C1 | C3 | H2 | 119.1° | 119.1° |
| N1 | C1 | C2 | O1 | 17.5° | 17.5° |
| N1 | C1 | C3 | H3 | 180.0° | 180.0° |
| N1 | C1 | C3 | H4 | 60.0° | 60.0° |
| N1 | C1 | C3 | H5 | 60.0° | 60.0° |
| C1 | N1 | C33 | C32 | 157.3° | 157.3° |
| C1 | N1 | C33 | O9 | 31.6° | 31.6° |
| N1 | C1 | C2 | N2 | 158.6° | 158.6° |
| H1 | N1 | C1 | C2 | 96.9° | 96.9° |
| H1 | N1 | C1 | C3 | 23.2° | 23.2° |
| H1 | N1 | C1 | H2 | 141.3° | 141.3° |
| H1 | N1 | C33 | C32 | 22.7° | 22.7° |
| H1 | N1 | C33 | O9 | 148.4° | 148.4° |
| C2 | C1 | C3 | H2 | 117.7° | 117.7° |
| C1 | C2 | O1 | N2 | 176.2° | 176.2° |
| C2 | C1 | C3 | H3 | 56.8° | 56.8° |
| C2 | C1 | C3 | H4 | 176.8° | 176.8° |
| C2 | C1 | C3 | H5 | 63.2° | 63.2° |
| C1 | C2 | N2 | C4 | 176.0° | 176.0° |
| C1 | C2 | N2 | H6 | 4.0° | 4.0° |
| C2 | C1 | N1 | C33 | 83.1° | 83.1° |
| C3 | C1 | C2 | O1 | 106.1° | 106.1° |
| C1 | C3 | H3 | H4 | 120.0° | 120.0° |
| C1 | C3 | H3 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C3 | C1 | N1 | C33 | 156.8° | 156.8° |
| C3 | C1 | C2 | N2 | 77.8° | 77.8° |
| H2 | C1 | C2 | O1 | 138.3° | 138.3° |
| H2 | C1 | C3 | H3 | 60.9° | 60.9° |
| H2 | C1 | C3 | H4 | 59.1° | 59.1° |
| H2 | C1 | C3 | H5 | 179.2° | 179.1° |
| H2 | C1 | N1 | C33 | 38.7° | 38.7° |
| H2 | C1 | C2 | N2 | 37.8° | 37.8° |
| O1 | C2 | N2 | C4 | 0.4° | 0.4° |
| O1 | C2 | N2 | H6 | 179.6° | 179.6° |
| H3 | C3 | H4 | H5 | 120.0° | 120.0° |
| N2 | C4 | C5 | C7 | 134.0° | 134.0° |
| N2 | C4 | C5 | H7 | 113.4° | 113.4° |
| N2 | C4 | C7 | H7 | 122.6° | 122.6° |
| N2 | C4 | C5 | O2 | 48.0° | 48.0° |
| N2 | C4 | C5 | C6 | 171.2° | 171.2° |
| N2 | C4 | C7 | O3 | 41.7° | 41.7° |
| C4 | N2 | H6 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | H8 | 73.6° | 73.6° |
| N2 | C4 | C7 | N3 | 148.0° | 148.0° |
| C5 | C4 | C7 | H7 | 113.3° | 113.3° |
| C4 | C5 | O2 | C6 | 126.8° | 126.8° |
| C4 | C5 | O2 | H8 | 121.5° | 121.5° |
| C4 | C5 | C6 | H8 | 116.1° | 116.1° |
| C5 | C4 | C7 | O3 | 82.4° | 82.4° |
| C5 | C4 | N2 | H6 | 60.6° | 60.6° |
| C4 | C5 | O2 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | H11 | 60.0° | 60.0° |
| C4 | C5 | C6 | H12 | 60.0° | 60.0° |
| C5 | C4 | N2 | C2 | 119.4° | 119.4° |
| C5 | C4 | C7 | N3 | 87.9° | 87.9° |
| C7 | C4 | C5 | O2 | 86.0° | 86.0° |
| C7 | C4 | C5 | C6 | 37.2° | 37.2° |
| C4 | C7 | O3 | N3 | 171.5° | 171.5° |
| C7 | C4 | N2 | H6 | 63.5° | 63.5° |
| C7 | C4 | C5 | H8 | 152.4° | 152.4° |
| C4 | C7 | N3 | C8 | 115.3° | 115.3° |
| C4 | C7 | N3 | H13 | 64.7° | 64.7° |
| C7 | C4 | N2 | C2 | 116.5° | 116.5° |
| O2 | C5 | C6 | H8 | 113.0° | 113.0° |
| O2 | C5 | C4 | H7 | 161.4° | 161.4° |
| O2 | C5 | C6 | H10 | 49.1° | 49.1° |
| O2 | C5 | C6 | H11 | 169.1° | 169.1° |
| O2 | C5 | C6 | H12 | 70.9° | 70.9° |
| C6 | C5 | C4 | H7 | 75.4° | 75.4° |
| C6 | C5 | O2 | H9 | 53.1° | 53.1° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| O3 | C7 | C4 | H7 | 164.3° | 164.3° |
| O3 | C7 | N3 | C8 | 73.0° | 73.0° |
| O3 | C7 | N3 | H13 | 107.0° | 107.0° |
| H6 | N2 | C4 | H7 | 174.2° | 174.2° |
| H7 | C4 | C5 | H8 | 39.8° | 39.8° |
| H7 | C4 | N2 | C2 | 5.8° | 5.8° |
| H7 | C4 | C7 | N3 | 25.4° | 25.4° |
| H8 | C5 | O2 | H9 | 58.6° | 58.6° |
| H8 | C5 | C6 | H10 | 63.9° | 63.9° |
| H8 | C5 | C6 | H11 | 56.1° | 56.1° |
| H8 | C5 | C6 | H12 | 176.1° | 176.1° |
| H10 | C6 | H11 | H12 | 120.0° | 120.0° |
| C8 | N3 | H13 | C7 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 161.4° | 161.4° |
| N3 | C8 | C9 | H14 | 101.1° | 101.1° |
| N3 | C8 | C10 | H14 | 99.5° | 99.5° |
| N3 | C8 | C9 | O4 | 110.4° | 110.4° |
| N3 | C8 | C10 | S1 | 108.6° | 108.6° |
| N3 | C8 | C10 | H15 | 128.7° | 128.7° |
| N3 | C8 | C10 | H16 | 14.1° | 14.1° |
| N3 | C8 | C9 | N4 | 70.3° | 70.3° |
| H13 | N3 | C8 | C9 | 127.8° | 127.8° |
| H13 | N3 | C8 | C10 | 31.8° | 31.8° |
| H13 | N3 | C8 | H14 | 131.2° | 131.2° |
| C9 | C8 | C10 | H14 | 97.5° | 97.5° |
| C8 | C9 | O4 | N4 | 179.5° | 179.5° |
| C9 | C8 | C10 | S1 | 88.5° | 88.5° |
| C9 | C8 | C10 | H15 | 34.2° | 34.2° |
| C9 | C8 | C10 | H16 | 148.8° | 148.8° |
| C8 | C9 | N4 | C11 | 112.3° | 112.3° |
| C8 | C9 | N4 | C15 | 133.8° | 133.8° |
| C9 | C8 | N3 | C7 | 52.2° | 52.2° |
| C10 | C8 | C9 | O4 | 51.0° | 51.0° |
| C8 | C10 | S1 | H15 | 122.7° | 122.7° |
| C8 | C10 | S1 | H16 | 122.7° | 122.7° |
| C8 | C10 | H15 | H16 | 110.7° | 110.7° |
| C10 | C8 | N3 | C7 | 148.2° | 148.2° |
| C10 | C8 | C9 | N4 | 128.3° | 128.3° |
| C8 | C10 | S1 | C23 | 68.6° | 68.6° |
| C8 | C10 | S1 | N7 | 106.2° | 106.2° |
| H14 | C8 | C9 | O4 | 148.5° | 148.5° |
| H14 | C8 | C10 | S1 | 9.1° | 9.1° |
| H14 | C8 | C10 | H15 | 131.8° | 131.8° |
| H14 | C8 | C10 | H16 | 113.6° | 113.6° |
| H14 | C8 | N3 | C7 | 48.7° | 48.7° |
| H14 | C8 | C9 | N4 | 30.7° | 30.7° |
| O4 | C9 | N4 | C11 | 66.9° | 66.9° |
| O4 | C9 | N4 | C15 | 47.0° | 47.0° |
| S1 | C10 | H15 | H16 | 110.7° | 110.7° |
| C10 | S1 | C23 | C22 | 121.8° | 121.8° |
| C10 | S1 | N7 | C23 | 76.0° | 76.0° |
| C10 | S1 | N7 | C25 | 133.3° | 133.3° |
| H15 | C10 | S1 | C23 | 168.8° | 168.8° |
| H15 | C10 | S1 | N7 | 131.1° | 131.1° |
| H16 | C10 | S1 | C23 | 54.1° | 54.1° |
| H16 | C10 | S1 | N7 | 16.5° | 16.5° |
| C11 | N4 | C15 | C9 | 128.8° | 128.8° |
| N4 | C11 | C12 | C13 | 113.5° | 113.5° |
| N4 | C11 | C12 | H17 | 133.7° | 133.7° |
| N4 | C11 | C13 | H17 | 115.2° | 115.2° |
| N4 | C11 | C12 | O5 | 63.2° | 63.2° |
| N4 | C11 | C13 | C14 | 33.5° | 33.5° |
| N4 | C11 | C13 | H18 | 86.0° | 86.0° |
| N4 | C11 | C13 | H19 | 153.0° | 153.0° |
| C11 | N4 | C15 | C14 | 45.1° | 45.1° |
| C11 | N4 | C15 | H21 | 75.2° | 75.2° |
| C11 | N4 | C15 | H22 | 165.3° | 165.3° |
| N4 | C11 | C12 | N5 | 112.8° | 112.8° |
| C15 | N4 | C11 | C12 | 157.4° | 157.4° |
| C15 | N4 | C11 | C13 | 45.5° | 45.5° |
| C15 | N4 | C11 | H17 | 68.8° | 68.8° |
| N4 | C15 | C14 | C13 | 23.4° | 23.4° |
| N4 | C15 | C14 | H21 | 120.2° | 120.2° |
| N4 | C15 | C14 | H22 | 120.2° | 120.2° |
| N4 | C15 | C14 | O6 | 138.4° | 138.4° |
| N4 | C15 | C14 | H20 | 92.9° | 92.9° |
| N4 | C15 | H21 | H22 | 119.3° | 119.3° |
| C12 | C11 | C13 | H17 | 113.9° | 113.9° |
| C11 | C12 | O5 | N5 | 176.1° | 176.1° |
| C12 | C11 | C13 | C14 | 164.3° | 164.3° |
| C12 | C11 | C13 | H18 | 44.8° | 44.8° |
| C12 | C11 | C13 | H19 | 76.2° | 76.2° |
| C11 | C12 | N5 | C16 | 166.5° | 166.5° |
| C11 | C12 | N5 | H24 | 13.5° | 13.5° |
| C12 | C11 | N4 | C9 | 38.6° | 38.6° |
| C13 | C11 | C12 | O5 | 50.3° | 50.3° |
| C11 | C13 | C14 | H18 | 119.5° | 119.5° |
| C11 | C13 | C14 | H19 | 119.5° | 119.5° |
| C11 | C13 | H18 | H19 | 121.6° | 121.6° |
| C11 | C13 | C14 | C15 | 6.3° | 6.3° |
| C11 | C13 | C14 | O6 | 109.3° | 109.3° |
| C11 | C13 | C14 | H20 | 123.0° | 123.0° |
| C13 | C11 | N4 | C9 | 73.3° | 73.3° |
| C13 | C11 | C12 | N5 | 133.7° | 133.7° |
| H17 | C11 | C12 | O5 | 163.1° | 163.1° |
| H17 | C11 | C13 | C14 | 81.8° | 81.8° |
| H17 | C11 | C13 | H18 | 158.8° | 158.8° |
| H17 | C11 | C13 | H19 | 37.7° | 37.7° |
| H17 | C11 | N4 | C9 | 172.4° | 172.4° |
| H17 | C11 | C12 | N5 | 20.9° | 20.9° |
| O5 | C12 | N5 | C16 | 9.7° | 9.7° |
| O5 | C12 | N5 | H24 | 170.3° | 170.3° |
| C14 | C13 | H18 | H19 | 121.6° | 121.6° |
| C13 | C14 | C15 | O6 | 115.0° | 115.0° |
| C13 | C14 | C15 | H20 | 116.4° | 116.4° |
| C13 | C14 | O6 | H20 | 125.4° | 125.4° |
| C13 | C14 | C15 | H21 | 96.8° | 96.8° |
| C13 | C14 | C15 | H22 | 143.7° | 143.7° |
| C13 | C14 | O6 | H23 | 180.0° | 180.0° |
| H18 | C13 | C14 | C15 | 113.1° | 113.1° |
| H18 | C13 | C14 | O6 | 131.3° | 131.3° |
| H18 | C13 | C14 | H20 | 3.5° | 3.5° |
| H19 | C13 | C14 | C15 | 125.8° | 125.8° |
| H19 | C13 | C14 | O6 | 10.2° | 10.2° |
| H19 | C13 | C14 | H20 | 117.6° | 117.6° |
| C15 | C14 | O6 | H20 | 126.6° | 126.6° |
| C14 | C15 | H21 | H22 | 119.3° | 119.3° |
| C15 | C14 | O6 | H23 | 72.1° | 72.1° |
| C14 | C15 | N4 | C9 | 83.7° | 83.7° |
| O6 | C14 | C15 | H21 | 18.2° | 18.2° |
| O6 | C14 | C15 | H22 | 101.4° | 101.4° |
| H20 | C14 | C15 | H21 | 146.8° | 146.8° |
| H20 | C14 | C15 | H22 | 27.3° | 27.3° |
| H20 | C14 | O6 | H23 | 54.6° | 54.6° |
| H21 | C15 | N4 | C9 | 156.0° | 156.0° |
| H22 | C15 | N4 | C9 | 36.5° | 36.5° |
| C16 | N5 | H24 | C12 | 180.0° | 180.0° |
| N5 | C16 | C17 | C18 | 129.6° | 129.6° |
| N5 | C16 | C17 | H25 | 115.7° | 115.7° |
| N5 | C16 | C18 | H25 | 122.2° | 122.2° |
| N5 | C16 | C17 | O7 | 119.3° | 119.3° |
| N5 | C16 | C18 | H26 | 180.0° | 180.0° |
| N5 | C16 | C18 | H27 | 60.0° | 60.0° |
| N5 | C16 | C18 | H28 | 60.0° | 60.0° |
| N5 | C16 | C17 | N6 | 63.8° | 63.8° |
| H24 | N5 | C16 | C17 | 79.4° | 79.4° |
| H24 | N5 | C16 | C18 | 158.4° | 158.4° |
| H24 | N5 | C16 | H25 | 36.5° | 36.5° |
| C17 | C16 | C18 | H25 | 115.2° | 115.2° |
| C16 | C17 | O7 | N6 | 177.3° | 177.3° |
| C17 | C16 | C18 | H26 | 57.4° | 57.4° |
| C17 | C16 | C18 | H27 | 177.4° | 177.4° |
| C17 | C16 | C18 | H28 | 62.6° | 62.6° |
| C16 | C17 | N6 | C19 | 170.7° | 170.7° |
| C16 | C17 | N6 | H29 | 9.3° | 9.3° |
| C17 | C16 | N5 | C12 | 100.6° | 100.6° |
| C18 | C16 | C17 | O7 | 111.1° | 111.1° |
| C16 | C18 | H26 | H27 | 120.0° | 120.0° |
| C16 | C18 | H26 | H28 | 120.0° | 120.0° |
| C16 | C18 | H27 | H28 | 120.0° | 120.0° |
| C18 | C16 | N5 | C12 | 21.6° | 21.6° |
| C18 | C16 | C17 | N6 | 65.9° | 65.9° |
| H25 | C16 | C17 | O7 | 3.6° | 3.6° |
| H25 | C16 | C18 | H26 | 57.8° | 57.8° |
| H25 | C16 | C18 | H27 | 62.2° | 62.2° |
| H25 | C16 | C18 | H28 | 177.8° | 177.8° |
| H25 | C16 | N5 | C12 | 143.5° | 143.5° |
| H25 | C16 | C17 | N6 | 179.5° | 179.5° |
| O7 | C17 | N6 | C19 | 12.3° | 12.3° |
| O7 | C17 | N6 | H29 | 167.7° | 167.7° |
| H26 | C18 | H27 | H28 | 120.0° | 120.0° |
| C19 | N6 | H29 | C17 | 180.0° | 180.0° |
| N6 | C19 | C20 | C21 | 111.6° | 111.6° |
| N6 | C19 | C20 | H30 | 121.5° | 121.5° |
| N6 | C19 | C21 | H30 | 115.2° | 115.2° |
| N6 | C19 | C20 | O8 | 18.9° | 18.9° |
| N6 | C19 | C21 | C22 | 65.6° | 65.6° |
| N6 | C19 | C21 | H31 | 55.9° | 55.9° |
| N6 | C19 | C21 | H32 | 173.0° | 173.0° |
| N6 | C19 | C20 | N8 | 161.2° | 161.2° |
| H29 | N6 | C19 | C20 | 120.5° | 120.5° |
| H29 | N6 | C19 | C21 | 3.3° | 3.3° |
| H29 | N6 | C19 | H30 | 118.0° | 118.0° |
| C20 | C19 | C21 | H30 | 127.2° | 127.2° |
| C19 | C20 | O8 | N8 | 179.9° | 179.9° |
| C20 | C19 | C21 | C22 | 176.8° | 176.8° |
| C20 | C19 | C21 | H31 | 61.7° | 61.7° |
| C20 | C19 | C21 | H32 | 55.4° | 55.4° |
| C19 | C20 | N8 | C32 | 170.2° | 170.2° |
| C19 | C20 | N8 | H40 | 9.7° | 9.7° |
| C20 | C19 | N6 | C17 | 59.5° | 59.5° |
| C21 | C19 | C20 | O8 | 92.7° | 92.7° |
| C19 | C21 | C22 | H31 | 121.4° | 121.4° |
| C19 | C21 | C22 | H32 | 121.4° | 121.4° |
| C19 | C21 | H31 | H32 | 115.4° | 115.4° |
| C19 | C21 | C22 | C23 | 130.9° | 130.9° |
| C19 | C21 | C22 | C24 | 91.2° | 91.2° |
| C21 | C19 | N6 | C17 | 176.7° | 176.7° |
| C21 | C19 | C20 | N8 | 87.1° | 87.1° |
| H30 | C19 | C20 | O8 | 140.4° | 140.4° |
| H30 | C19 | C21 | C22 | 49.7° | 49.7° |
| H30 | C19 | C21 | H31 | 171.1° | 171.1° |
| H30 | C19 | C21 | H32 | 71.8° | 71.8° |
| H30 | C19 | N6 | C17 | 62.0° | 62.0° |
| H30 | C19 | C20 | N8 | 39.8° | 39.8° |
| O8 | C20 | N8 | C32 | 9.6° | 9.6° |
| O8 | C20 | N8 | H40 | 170.4° | 170.4° |
| C22 | C21 | H31 | H32 | 115.4° | 115.4° |
| C21 | C22 | C23 | C24 | 148.1° | 148.1° |
| C21 | C22 | C23 | N7 | 176.9° | 176.9° |
| C21 | C22 | C24 | C25 | 164.4° | 164.4° |
| C21 | C22 | C24 | C26 | 23.8° | 23.8° |
| C21 | C22 | C23 | S1 | 75.4° | 75.4° |
| H31 | C21 | C22 | C23 | 9.5° | 9.5° |
| H31 | C21 | C22 | C24 | 147.4° | 147.4° |
| H32 | C21 | C22 | C23 | 107.7° | 107.7° |
| H32 | C21 | C22 | C24 | 30.2° | 30.2° |
| C22 | C23 | N7 | S1 | 126.2° | 126.2° |
| C23 | C22 | C24 | C25 | 21.0° | 21.0° |
| C23 | C22 | C24 | C26 | 167.2° | 167.2° |
| C22 | C23 | N7 | C25 | 26.1° | 26.1° |
| C24 | C22 | C23 | N7 | 28.8° | 28.8° |
| C22 | C24 | C25 | C26 | 173.3° | 173.3° |
| C22 | C24 | C25 | N7 | 7.3° | 7.3° |
| C22 | C24 | C25 | C27 | 173.4° | 173.4° |
| C22 | C24 | C26 | C28 | 178.1° | 178.1° |
| C22 | C24 | C26 | H33 | 2.0° | 2.0° |
| C24 | C22 | C23 | S1 | 136.6° | 136.6° |
| C23 | N7 | C25 | C24 | 10.0° | 10.0° |
| C23 | N7 | C25 | S1 | 43.3° | 43.3° |
| C23 | N7 | C25 | C27 | 154.0° | 154.0° |
| C24 | C25 | N7 | C27 | 164.1° | 164.1° |
| C25 | C24 | C26 | C28 | 7.4° | 7.4° |
| C25 | C24 | C26 | H33 | 172.6° | 172.6° |
| C24 | C25 | C27 | C29 | 6.7° | 6.7° |
| C24 | C25 | C27 | H34 | 173.3° | 173.3° |
| C24 | C25 | N7 | S1 | 33.3° | 33.3° |
| C26 | C24 | C25 | N7 | 179.4° | 179.4° |
| C26 | C24 | C25 | C27 | 13.3° | 13.3° |
| C24 | C26 | C28 | H33 | 180.0° | 180.0° |
| C24 | C26 | C28 | C29 | 4.8° | 4.8° |
| C24 | C26 | C28 | H35 | 175.3° | 175.3° |
| N7 | C25 | C27 | C29 | 169.4° | 169.4° |
| N7 | C25 | C27 | H34 | 10.6° | 10.6° |
| C25 | C27 | C29 | H34 | 180.0° | 180.0° |
| C25 | C27 | C29 | C28 | 5.3° | 5.3° |
| C25 | C27 | C29 | H36 | 174.7° | 174.7° |
| C27 | C25 | N7 | S1 | 162.7° | 162.7° |
| C26 | C28 | C29 | C27 | 10.9° | 10.9° |
| C26 | C28 | C29 | H35 | 180.0° | 180.0° |
| C26 | C28 | C29 | H36 | 169.1° | 169.1° |
| H33 | C26 | C28 | C29 | 175.2° | 175.2° |
| H33 | C26 | C28 | H35 | 4.7° | 4.7° |
| C27 | C29 | C28 | H36 | 180.0° | 180.0° |
| C27 | C29 | C28 | H35 | 169.1° | 169.1° |
| H34 | C27 | C29 | C28 | 174.7° | 174.7° |
| H34 | C27 | C29 | H36 | 5.3° | 5.3° |
| H35 | C28 | C29 | H36 | 10.9° | 10.9° |
| O11 | C34 | C30 | H42 | 120.3° | 120.3° |
| O11 | C34 | C30 | H43 | 120.3° | 120.3° |
| O11 | C34 | C30 | C31 | 80.8° | 80.8° |
| O11 | C34 | C30 | C35 | 162.0° | 162.0° |
| O11 | C34 | C30 | O10 | 44.3° | 44.3° |
| O11 | C34 | H42 | H43 | 119.1° | 119.1° |
| C34 | C30 | C31 | C35 | 113.4° | 113.4° |
| C34 | C30 | C31 | O10 | 125.2° | 125.2° |
| C34 | C30 | C31 | C32 | 154.8° | 154.8° |
| C34 | C30 | C35 | O10 | 117.7° | 117.7° |
| C34 | C30 | C31 | H37 | 85.0° | 85.0° |
| C34 | C30 | C31 | H38 | 34.6° | 34.6° |
| C34 | C30 | O10 | H41 | 180.0° | 180.0° |
| C30 | C34 | H42 | H43 | 119.1° | 119.1° |
| C34 | C30 | C35 | H44 | 180.0° | 180.0° |
| C34 | C30 | C35 | H45 | 60.0° | 60.0° |
| C34 | C30 | C35 | H46 | 60.0° | 60.0° |
| C30 | C34 | O11 | H47 | 180.0° | 180.0° |
| C30 | C31 | C32 | H37 | 120.2° | 120.2° |
| C30 | C31 | C32 | H38 | 120.2° | 120.2° |
| C31 | C30 | C35 | O10 | 121.4° | 121.4° |
| C30 | C31 | C32 | N8 | 86.3° | 86.3° |
| C30 | C31 | C32 | C33 | 146.0° | 146.0° |
| C30 | C31 | H37 | H38 | 119.4° | 119.4° |
| C30 | C31 | C32 | H39 | 25.2° | 25.2° |
| C31 | C30 | O10 | H41 | 52.8° | 52.8° |
| C31 | C30 | C34 | H42 | 158.9° | 158.9° |
| C31 | C30 | C34 | H43 | 39.5° | 39.5° |
| C31 | C30 | C35 | H44 | 59.0° | 59.0° |
| C31 | C30 | C35 | H45 | 179.0° | 179.0° |
| C31 | C30 | C35 | H46 | 61.0° | 61.0° |
| C32 | C31 | C30 | C35 | 91.8° | 91.8° |
| C32 | C31 | C30 | O10 | 29.6° | 29.6° |
| C31 | C32 | N8 | C33 | 129.9° | 129.9° |
| C31 | C32 | N8 | H39 | 111.4° | 111.4° |
| C31 | C32 | C33 | H39 | 120.6° | 120.6° |
| C31 | C32 | C33 | O9 | 134.7° | 134.7° |
| C32 | C31 | H37 | H38 | 119.4° | 119.4° |
| C31 | C32 | N8 | H40 | 11.9° | 11.9° |
| C31 | C32 | C33 | N1 | 35.7° | 35.7° |
| C31 | C32 | N8 | C20 | 168.1° | 168.1° |
| C35 | C30 | C31 | H37 | 28.4° | 28.4° |
| C35 | C30 | C31 | H38 | 148.0° | 148.0° |
| C35 | C30 | O10 | H41 | 67.5° | 67.5° |
| C35 | C30 | C34 | H42 | 41.7° | 41.7° |
| C35 | C30 | C34 | H43 | 77.7° | 77.7° |
| C30 | C35 | H44 | H45 | 120.0° | 120.0° |
| C30 | C35 | H44 | H46 | 120.0° | 120.0° |
| C30 | C35 | H45 | H46 | 120.0° | 120.0° |
| O10 | C30 | C31 | H37 | 149.8° | 149.8° |
| O10 | C30 | C31 | H38 | 90.6° | 90.6° |
| O10 | C30 | C34 | H42 | 76.0° | 76.0° |
| O10 | C30 | C34 | H43 | 164.6° | 164.6° |
| O10 | C30 | C35 | H44 | 62.3° | 62.3° |
| O10 | C30 | C35 | H45 | 57.6° | 57.6° |
| O10 | C30 | C35 | H46 | 177.6° | 177.6° |
| N8 | C32 | C33 | H39 | 118.5° | 118.5° |
| N8 | C32 | C33 | O9 | 104.4° | 104.4° |
| N8 | C32 | C31 | H37 | 153.5° | 153.5° |
| N8 | C32 | C31 | H38 | 33.9° | 33.9° |
| C32 | N8 | H40 | C20 | 180.0° | 180.0° |
| N8 | C32 | C33 | N1 | 85.2° | 85.2° |
| C32 | C33 | O9 | N1 | 171.2° | 171.2° |
| C33 | C32 | C31 | H37 | 25.8° | 25.8° |
| C33 | C32 | C31 | H38 | 93.8° | 93.8° |
| C33 | C32 | N8 | H40 | 118.0° | 118.0° |
| C33 | C32 | N8 | C20 | 62.0° | 62.0° |
| O9 | C33 | C32 | H39 | 14.1° | 14.1° |
| H37 | C31 | C32 | H39 | 95.0° | 95.0° |
| H38 | C31 | C32 | H39 | 145.4° | 145.4° |
| H39 | C32 | N8 | H40 | 123.4° | 123.4° |
| H39 | C32 | C33 | N1 | 156.3° | 156.3° |
| H39 | C32 | N8 | C20 | 56.7° | 56.7° |
| H42 | C34 | O11 | H47 | 59.7° | 59.7° |
| H43 | C34 | O11 | H47 | 59.7° | 59.7° |
| H44 | C35 | H45 | H46 | 120.0° | 120.0° |
