MJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.35Å | |
| N03 | C02 | doub | 1.33Å | 1.35Å | Aromatic |
| N03 | C04 | sing | 1.32Å | 1.34Å | Aromatic |
| C02 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | N05 | doub | 1.32Å | 1.34Å | Aromatic |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | doub | 1.41Å | 1.38Å | Aromatic |
| C07 | N08 | sing | 1.36Å | 1.35Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.35Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.34Å | Aromatic |
| N08 | C09 | doub | 1.30Å | 1.35Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.51Å | 1.51Å | |
| O40 | C29 | doub | 1.21Å | 1.22Å | |
| N28 | C29 | sing | 1.35Å | 1.33Å | |
| N28 | C27 | sing | 1.46Å | 1.45Å | |
| C34 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C35 | sing | 1.53Å | 1.53Å | |
| C32 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| N10 | C09 | sing | 1.36Å | 1.34Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.48Å | |
| N24 | C25 | sing | 1.35Å | 1.33Å | |
| N24 | C23 | sing | 1.46Å | 1.45Å | |
| C35 | O36 | sing | 1.43Å | 1.43Å | |
| C30 | O31 | sing | 1.43Å | 1.43Å | |
| C25 | O41 | doub | 1.21Å | 1.22Å | |
| P37 | O36 | sing | 1.61Å | 1.62Å | |
| P37 | O39 | doub | 1.48Å | 1.52Å | |
| P37 | O38 | sing | 1.61Å | 1.50Å | |
| C11 | O12 | sing | 1.44Å | 1.43Å | |
| C11 | C46 | sing | 1.54Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | S21 | sing | 1.81Å | 1.76Å | |
| O12 | C13 | sing | 1.44Å | 1.43Å | |
| C46 | O47 | sing | 1.43Å | 1.43Å | |
| C46 | C44 | sing | 1.55Å | 1.51Å | |
| O43 | S16 | doub | 1.42Å | 1.43Å | |
| C17 | S16 | sing | 1.81Å | 1.66Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.47Å | 1.47Å | |
| S16 | N15 | sing | 1.66Å | 1.61Å | |
| S16 | O42 | doub | 1.42Å | 1.43Å | |
| C18 | S21 | sing | 1.81Å | 1.77Å | |
| C13 | C44 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C44 | O45 | sing | 1.43Å | 1.43Å | |
| N15 | C14 | sing | 1.46Å | 1.47Å | |
| P37 | O1 | sing | 1.61Å | 1.62Å | |
| N15 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C44 | H5 | sing | 1.09Å | 1.10Å | |
| O45 | H6 | sing | 0.97Å | 0.95Å | |
| C46 | H7 | sing | 1.09Å | 1.10Å | |
| O47 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N20 | H19 | sing | 1.01Å | 1.00Å | |
| N20 | H20 | sing | 1.01Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| N24 | H26 | sing | 0.97Å | 1.00Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| N28 | H31 | sing | 0.97Å | 1.00Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| O31 | H33 | sing | 0.97Å | 0.95Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| O38 | H42 | sing | 0.97Å | 0.95Å | |
| O1 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 120.4° | 120.7° |
| N01 | C02 | C07 | 120.4° | 120.8° |
| C02 | N01 | H12 | 109.5° | 120.0° |
| C02 | N01 | H13 | 109.5° | 119.9° |
| C02 | N03 | C04 | 120.6° | 121.2° |
| N03 | C02 | C07 | 119.2° | 118.5° |
| N03 | C04 | N05 | 121.3° | 122.5° |
| N03 | C04 | H10 | 119.3° | 118.8° |
| C02 | C07 | C06 | 119.1° | 118.2° |
| C02 | C07 | N08 | 133.4° | 134.7° |
| C04 | N05 | C06 | 120.2° | 120.7° |
| N05 | C04 | H10 | 119.3° | 118.7° |
| C33 | C32 | C34 | 109.3° | 109.5° |
| C33 | C32 | C35 | 110.4° | 109.5° |
| C33 | C32 | C30 | 110.1° | 109.5° |
| C32 | C33 | H34 | 109.5° | 109.5° |
| C32 | C33 | H35 | 109.5° | 109.4° |
| C32 | C33 | H36 | 109.5° | 109.5° |
| C06 | C07 | N08 | 107.5° | 107.1° |
| C07 | C06 | N05 | 119.6° | 119.0° |
| C07 | C06 | N10 | 107.6° | 106.0° |
| C07 | N08 | C09 | 107.6° | 109.4° |
| N05 | C06 | N10 | 132.9° | 135.0° |
| C06 | N10 | C09 | 108.4° | 107.4° |
| C06 | N10 | C11 | 125.5° | 126.3° |
| N08 | C09 | N10 | 108.9° | 110.0° |
| N08 | C09 | H11 | 125.5° | 125.0° |
| C27 | C26 | C25 | 108.8° | 109.4° |
| C26 | C27 | N28 | 113.0° | 109.5° |
| C27 | C26 | H27 | 109.6° | 109.4° |
| C27 | C26 | H28 | 109.6° | 109.5° |
| C26 | C27 | H29 | 108.6° | 109.4° |
| C26 | C27 | H30 | 108.6° | 109.5° |
| C26 | C25 | N24 | 116.7° | 120.0° |
| C26 | C25 | O41 | 120.6° | 120.0° |
| C25 | C26 | H27 | 109.7° | 109.5° |
| C25 | C26 | H28 | 109.6° | 109.5° |
| O40 | C29 | N28 | 121.3° | 119.9° |
| O40 | C29 | C30 | 122.8° | 120.0° |
| C29 | N28 | C27 | 119.2° | 120.0° |
| N28 | C29 | C30 | 115.9° | 120.0° |
| C29 | N28 | H31 | 120.4° | 119.9° |
| N28 | C27 | H29 | 108.6° | 109.5° |
| N28 | C27 | H30 | 108.6° | 109.5° |
| C27 | N28 | H31 | 120.4° | 120.0° |
| C34 | C32 | C35 | 109.6° | 109.5° |
| C34 | C32 | C30 | 110.4° | 109.5° |
| C32 | C34 | H37 | 109.5° | 109.5° |
| C32 | C34 | H38 | 109.5° | 109.5° |
| C32 | C34 | H39 | 109.5° | 109.5° |
| C35 | C32 | C30 | 106.9° | 109.5° |
| C32 | C35 | O36 | 110.0° | 109.5° |
| C32 | C35 | H40 | 109.3° | 109.5° |
| C32 | C35 | H41 | 109.3° | 109.5° |
| C32 | C30 | C29 | 113.5° | 109.5° |
| C32 | C30 | O31 | 108.3° | 109.5° |
| C32 | C30 | H32 | 108.1° | 109.5° |
| C29 | C30 | O31 | 109.1° | 109.4° |
| C29 | C30 | H32 | 108.3° | 109.4° |
| C09 | N10 | C11 | 126.1° | 126.3° |
| N10 | C09 | H11 | 125.5° | 125.0° |
| N10 | C11 | O12 | 109.6° | 110.4° |
| N10 | C11 | C46 | 108.6° | 110.4° |
| N10 | C11 | H9 | 110.5° | 110.4° |
| C25 | N24 | C23 | 120.3° | 120.0° |
| N24 | C25 | O41 | 122.7° | 120.0° |
| C25 | N24 | H26 | 119.8° | 120.0° |
| N24 | C23 | C22 | 112.6° | 109.5° |
| N24 | C23 | H24 | 108.7° | 109.5° |
| N24 | C23 | H25 | 108.7° | 109.5° |
| C23 | N24 | H26 | 119.9° | 120.0° |
| C35 | O36 | P37 | 125.8° | 123.0° |
| O36 | C35 | H40 | 109.3° | 109.5° |
| O36 | C35 | H41 | 109.3° | 109.4° |
| O31 | C30 | H32 | 109.3° | 109.5° |
| C30 | O31 | H33 | 109.5° | 114.0° |
| O36 | P37 | O39 | 110.3° | 109.5° |
| O36 | P37 | O38 | 106.1° | 109.4° |
| O36 | P37 | O1 | 112.7° | 109.5° |
| O39 | P37 | O38 | 109.6° | 109.5° |
| O39 | P37 | O1 | 111.0° | 109.5° |
| O38 | P37 | O1 | 106.9° | 109.5° |
| P37 | O38 | H42 | 109.5° | 114.0° |
| O12 | C11 | C46 | 106.9° | 104.8° |
| C11 | O12 | C13 | 109.7° | 105.3° |
| O12 | C11 | H9 | 111.3° | 110.4° |
| C11 | C46 | O47 | 109.6° | 110.5° |
| C11 | C46 | C44 | 104.7° | 104.1° |
| C11 | C46 | H7 | 110.2° | 110.6° |
| C46 | C11 | H9 | 110.0° | 110.3° |
| C23 | C22 | S21 | 110.0° | 109.5° |
| C23 | C22 | H22 | 109.3° | 109.5° |
| C23 | C22 | H23 | 109.3° | 109.4° |
| C22 | C23 | H24 | 108.7° | 109.5° |
| C22 | C23 | H25 | 108.7° | 109.5° |
| C22 | S21 | C18 | 110.6° | 103.0° |
| S21 | C22 | H22 | 109.3° | 109.5° |
| S21 | C22 | H23 | 109.4° | 109.5° |
| O12 | C13 | C44 | 104.9° | 104.8° |
| O12 | C13 | C14 | 111.8° | 110.4° |
| O12 | C13 | H4 | 109.9° | 110.5° |
| O47 | C46 | C44 | 110.4° | 110.6° |
| O47 | C46 | H7 | 111.5° | 110.5° |
| C46 | O47 | H8 | 109.5° | 114.0° |
| C46 | C44 | C13 | 102.9° | 104.0° |
| C46 | C44 | O45 | 111.4° | 110.5° |
| C46 | C44 | H5 | 110.1° | 110.7° |
| C44 | C46 | H7 | 110.2° | 110.4° |
| O43 | S16 | C17 | 110.1° | 110.5° |
| O43 | S16 | N15 | 109.3° | 104.3° |
| O43 | S16 | O42 | 109.4° | 121.1° |
| S16 | C17 | C18 | 109.6° | 109.5° |
| C17 | S16 | N15 | 108.2° | 104.4° |
| C17 | S16 | O42 | 110.3° | 110.6° |
| S16 | C17 | H14 | 109.5° | 109.5° |
| S16 | C17 | H15 | 109.5° | 109.5° |
| C17 | C18 | C19 | 110.4° | 109.5° |
| C17 | C18 | S21 | 109.5° | 109.5° |
| C18 | C17 | H14 | 109.4° | 109.5° |
| C18 | C17 | H15 | 109.5° | 109.4° |
| C17 | C18 | H16 | 110.0° | 109.4° |
| C18 | C19 | N20 | 109.2° | 109.5° |
| C19 | C18 | S21 | 109.6° | 109.5° |
| C19 | C18 | H16 | 110.0° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.4° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| N20 | C19 | H17 | 109.5° | 109.5° |
| N20 | C19 | H18 | 109.6° | 109.5° |
| C19 | N20 | H19 | 109.5° | 111.0° |
| C19 | N20 | H20 | 109.5° | 111.0° |
| N15 | S16 | O42 | 109.5° | 104.3° |
| S16 | N15 | C14 | 109.1° | 120.0° |
| S16 | N15 | H1 | 109.6° | 120.0° |
| S21 | C18 | H16 | 107.2° | 109.5° |
| C44 | C13 | C14 | 112.8° | 110.3° |
| C13 | C44 | O45 | 110.6° | 110.5° |
| C44 | C13 | H4 | 108.7° | 110.4° |
| C13 | C44 | H5 | 110.1° | 110.5° |
| C13 | C14 | N15 | 109.7° | 109.5° |
| C13 | C14 | H2 | 109.4° | 109.5° |
| C13 | C14 | H3 | 109.4° | 109.5° |
| C14 | C13 | H4 | 108.6° | 110.3° |
| O45 | C44 | H5 | 111.4° | 110.5° |
| C44 | O45 | H6 | 109.5° | 114.0° |
| C14 | N15 | H1 | 109.5° | 120.0° |
| N15 | C14 | H2 | 109.4° | 109.4° |
| N15 | C14 | H3 | 109.4° | 109.5° |
| P37 | O1 | H43 | 109.5° | 114.0° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H12 | N01 | H13 | 109.5° | 120.1° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | N20 | H20 | 109.5° | 111.0° |
| H22 | C22 | H23 | 109.5° | 109.4° |
| H24 | C23 | H25 | 109.5° | 109.5° |
| H27 | C26 | H28 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.5° | 109.5° |
| H34 | C33 | H35 | 109.4° | 109.4° |
| H34 | C33 | H36 | 109.5° | 109.5° |
| H35 | C33 | H36 | 109.5° | 109.5° |
| H37 | C34 | H38 | 109.5° | 109.4° |
| H37 | C34 | H39 | 109.5° | 109.4° |
| H38 | C34 | H39 | 109.4° | 109.5° |
| H40 | C35 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C07 | 179.9° | 180.0° |
| N01 | C02 | N03 | C04 | 179.9° | 180.0° |
| N01 | C02 | C07 | C06 | 179.9° | 180.0° |
| N01 | C02 | C07 | N08 | 0.1° | 0.3° |
| C02 | N01 | H12 | H13 | 120.0° | 179.9° |
| C02 | N03 | C04 | N05 | 0.1° | 0.0° |
| N03 | C02 | C07 | C06 | 0.0° | 0.0° |
| N03 | C02 | C07 | N08 | 180.0° | 179.7° |
| C02 | N03 | C04 | H10 | 179.9° | 180.0° |
| N03 | C02 | N01 | H12 | 0.0° | 0.1° |
| N03 | C02 | N01 | H13 | 120.0° | 180.0° |
| C04 | N03 | C02 | C07 | 0.0° | 0.0° |
| N03 | C04 | N05 | H10 | 180.0° | 180.0° |
| N03 | C04 | N05 | C06 | 0.2° | 0.0° |
| C02 | C07 | C06 | N08 | 180.0° | 179.8° |
| C02 | C07 | C06 | N05 | 0.1° | 0.0° |
| C02 | C07 | C06 | N10 | 179.8° | 180.0° |
| C02 | C07 | N08 | C09 | 179.9° | 179.8° |
| C07 | C02 | N01 | H12 | 179.9° | 180.0° |
| C07 | C02 | N01 | H13 | 60.1° | 0.0° |
| C04 | N05 | C06 | C07 | 0.2° | 0.0° |
| C04 | N05 | C06 | N10 | 179.8° | 180.0° |
| C33 | C32 | C34 | C35 | 121.2° | 120.0° |
| C33 | C32 | C34 | C30 | 121.3° | 120.0° |
| C33 | C32 | C35 | C30 | 119.8° | 120.0° |
| C33 | C32 | C30 | C29 | 51.2° | 66.0° |
| C33 | C32 | C35 | O36 | 143.5° | 60.0° |
| C33 | C32 | C30 | O31 | 70.1° | 174.1° |
| C33 | C32 | C30 | H32 | 171.5° | 54.0° |
| C32 | C33 | H34 | H35 | 120.0° | 119.9° |
| C32 | C33 | H34 | H36 | 120.0° | 120.0° |
| C32 | C33 | H35 | H36 | 120.0° | 120.0° |
| C33 | C32 | C34 | H37 | 180.0° | 60.0° |
| C33 | C32 | C34 | H38 | 60.0° | 59.9° |
| C33 | C32 | C34 | H39 | 60.0° | 180.0° |
| C33 | C32 | C35 | H40 | 23.5° | 180.0° |
| C33 | C32 | C35 | H41 | 96.4° | 60.0° |
| C07 | C06 | N05 | N10 | 179.7° | 180.0° |
| C06 | C07 | N08 | C09 | 0.1° | 0.5° |
| C07 | C06 | N10 | C09 | 0.4° | 0.0° |
| C07 | C06 | N10 | C11 | 179.6° | 179.7° |
| N08 | C07 | C06 | N05 | 179.9° | 179.8° |
| N08 | C07 | C06 | N10 | 0.2° | 0.2° |
| C07 | N08 | C09 | N10 | 0.3° | 0.5° |
| C07 | N08 | C09 | H11 | 179.7° | 179.6° |
| N05 | C06 | N10 | C09 | 179.9° | 179.9° |
| N05 | C06 | N10 | C11 | 0.6° | 0.3° |
| C06 | N05 | C04 | H10 | 179.8° | 180.0° |
| C06 | N10 | C09 | N08 | 0.4° | 0.3° |
| C06 | N10 | C09 | C11 | 179.2° | 179.7° |
| C06 | N10 | C11 | O12 | 158.6° | 156.2° |
| C06 | N10 | C11 | C46 | 85.1° | 88.5° |
| C06 | N10 | C11 | H9 | 35.7° | 33.8° |
| C06 | N10 | C09 | H11 | 179.6° | 179.7° |
| N08 | C09 | N10 | H11 | 180.0° | 179.9° |
| N08 | C09 | N10 | C11 | 179.7° | 180.0° |
| C27 | C26 | C25 | H27 | 119.9° | 119.9° |
| C27 | C26 | C25 | H28 | 119.9° | 120.1° |
| C26 | C27 | N28 | C29 | 164.9° | 179.9° |
| C26 | C27 | N28 | H29 | 120.5° | 119.9° |
| C26 | C27 | N28 | H30 | 120.5° | 120.1° |
| C27 | C26 | C25 | N24 | 177.2° | 180.0° |
| C27 | C26 | C25 | O41 | 2.8° | 0.0° |
| C27 | C26 | H27 | H28 | 120.3° | 120.1° |
| C26 | C27 | H29 | H30 | 118.4° | 120.1° |
| C26 | C27 | N28 | H31 | 15.1° | 0.0° |
| C25 | C26 | C27 | N28 | 118.0° | 180.0° |
| C26 | C25 | N24 | O41 | 179.9° | 180.0° |
| C26 | C25 | N24 | C23 | 166.7° | 180.0° |
| C26 | C25 | N24 | H26 | 13.4° | 0.0° |
| C25 | C26 | H27 | H28 | 120.3° | 120.0° |
| C25 | C26 | C27 | H29 | 2.5° | 60.1° |
| C25 | C26 | C27 | H30 | 121.4° | 60.0° |
| O40 | C29 | N28 | C30 | 178.4° | 179.9° |
| O40 | C29 | N28 | C27 | 48.6° | 5.1° |
| O40 | C29 | C30 | C32 | 57.0° | 71.8° |
| O40 | C29 | C30 | O31 | 177.9° | 168.2° |
| O40 | C29 | N28 | H31 | 131.4° | 174.9° |
| O40 | C29 | C30 | H32 | 63.1° | 48.3° |
| C29 | N28 | C27 | H31 | 180.0° | 180.0° |
| N28 | C29 | C30 | C32 | 124.6° | 108.2° |
| N28 | C29 | C30 | O31 | 3.7° | 11.8° |
| C29 | N28 | C27 | H29 | 74.6° | 60.0° |
| C29 | N28 | C27 | H30 | 44.4° | 60.0° |
| N28 | C29 | C30 | H32 | 115.3° | 131.8° |
| C27 | N28 | C29 | C30 | 129.8° | 174.8° |
| N28 | C27 | C26 | H27 | 1.9° | 60.1° |
| N28 | C27 | C26 | H28 | 122.1° | 60.0° |
| N28 | C27 | H29 | H30 | 118.4° | 120.0° |
| C34 | C32 | C35 | C30 | 119.7° | 120.0° |
| C34 | C32 | C30 | C29 | 69.6° | 54.0° |
| C34 | C32 | C35 | O36 | 23.0° | 60.0° |
| C34 | C32 | C30 | O31 | 169.0° | 65.9° |
| C34 | C32 | C30 | H32 | 50.6° | 174.0° |
| C34 | C32 | C33 | H34 | 180.0° | 175.6° |
| C34 | C32 | C33 | H35 | 60.0° | 55.6° |
| C34 | C32 | C33 | H36 | 60.0° | 64.4° |
| C32 | C34 | H37 | H38 | 120.0° | 120.0° |
| C32 | C34 | H37 | H39 | 120.0° | 120.0° |
| C32 | C34 | H38 | H39 | 120.0° | 120.1° |
| C34 | C32 | C35 | H40 | 97.1° | 60.0° |
| C34 | C32 | C35 | H41 | 143.1° | 180.0° |
| C35 | C32 | C30 | C29 | 171.2° | 174.0° |
| C32 | C35 | O36 | H40 | 120.1° | 120.0° |
| C32 | C35 | O36 | H41 | 120.1° | 120.0° |
| C35 | C32 | C30 | O31 | 49.8° | 54.1° |
| C32 | C35 | O36 | P37 | 104.0° | 180.0° |
| C35 | C32 | C30 | H32 | 68.6° | 66.0° |
| C35 | C32 | C33 | H34 | 59.3° | 64.4° |
| C35 | C32 | C33 | H35 | 60.7° | 175.7° |
| C35 | C32 | C33 | H36 | 179.3° | 55.6° |
| C35 | C32 | C34 | H37 | 58.8° | 60.0° |
| C35 | C32 | C34 | H38 | 178.9° | 179.9° |
| C35 | C32 | C34 | H39 | 61.2° | 60.0° |
| C32 | C35 | H40 | H41 | 119.7° | 120.0° |
| C32 | C30 | C29 | O31 | 120.9° | 120.0° |
| C32 | C30 | C29 | H32 | 120.1° | 120.0° |
| C30 | C32 | C35 | O36 | 96.7° | 180.0° |
| C32 | C30 | O31 | H32 | 117.6° | 120.1° |
| C32 | C30 | O31 | H33 | 180.0° | 59.9° |
| C30 | C32 | C33 | H34 | 58.5° | 55.6° |
| C30 | C32 | C33 | H35 | 178.5° | 64.4° |
| C30 | C32 | C33 | H36 | 61.5° | 175.6° |
| C30 | C32 | C34 | H37 | 58.7° | 180.0° |
| C30 | C32 | C34 | H38 | 61.3° | 60.0° |
| C30 | C32 | C34 | H39 | 178.7° | 60.1° |
| C30 | C32 | C35 | H40 | 143.2° | 60.0° |
| C30 | C32 | C35 | H41 | 23.4° | 60.0° |
| C29 | C30 | O31 | H32 | 118.4° | 119.9° |
| C30 | C29 | N28 | H31 | 50.2° | 5.2° |
| C29 | C30 | O31 | H33 | 56.0° | 60.1° |
| C09 | N10 | C11 | O12 | 22.3° | 23.4° |
| C09 | N10 | C11 | C46 | 94.1° | 91.9° |
| C09 | N10 | C11 | H9 | 145.2° | 145.8° |
| N10 | C11 | O12 | C46 | 117.4° | 118.8° |
| N10 | C11 | O12 | H9 | 122.5° | 122.4° |
| N10 | C11 | C46 | H9 | 121.0° | 122.3° |
| N10 | C11 | O12 | C13 | 128.0° | 159.3° |
| N10 | C11 | C46 | O47 | 134.3° | 98.5° |
| N10 | C11 | C46 | C44 | 107.3° | 142.8° |
| N10 | C11 | C46 | H7 | 11.3° | 24.2° |
| C11 | N10 | C09 | H11 | 0.3° | 0.1° |
| C25 | N24 | C23 | H26 | 180.0° | 180.0° |
| C25 | N24 | C23 | C22 | 113.0° | 180.0° |
| C25 | N24 | C23 | H24 | 7.5° | 60.0° |
| C25 | N24 | C23 | H25 | 126.6° | 60.0° |
| N24 | C25 | C26 | H27 | 62.9° | 60.0° |
| N24 | C25 | C26 | H28 | 57.3° | 60.0° |
| C23 | N24 | C25 | O41 | 13.4° | 0.0° |
| N24 | C23 | C22 | H24 | 120.5° | 120.0° |
| N24 | C23 | C22 | H25 | 120.4° | 120.0° |
| N24 | C23 | C22 | S21 | 152.3° | 180.0° |
| N24 | C23 | C22 | H22 | 87.6° | 60.0° |
| N24 | C23 | C22 | H23 | 32.2° | 60.0° |
| N24 | C23 | H24 | H25 | 118.6° | 120.0° |
| C35 | O36 | P37 | O39 | 86.2° | 55.0° |
| C35 | O36 | P37 | O38 | 155.2° | 65.0° |
| C35 | O36 | P37 | O1 | 38.5° | 175.0° |
| O36 | C35 | H40 | H41 | 119.7° | 120.0° |
| O41 | C25 | N24 | H26 | 166.6° | 180.0° |
| O41 | C25 | C26 | H27 | 117.1° | 119.9° |
| O41 | C25 | C26 | H28 | 122.6° | 120.0° |
| O36 | P37 | O39 | O38 | 116.5° | 120.0° |
| O36 | P37 | O39 | O1 | 125.6° | 120.0° |
| O36 | P37 | O38 | O1 | 120.5° | 120.0° |
| P37 | O36 | C35 | H40 | 16.1° | 60.0° |
| P37 | O36 | C35 | H41 | 135.9° | 60.0° |
| O36 | P37 | O38 | H42 | 119.1° | 60.0° |
| O36 | P37 | O1 | H43 | 124.3° | 180.0° |
| O39 | P37 | O38 | O1 | 120.4° | 120.0° |
| O39 | P37 | O38 | H42 | 0.0° | 180.0° |
| O39 | P37 | O1 | H43 | 0.0° | 60.0° |
| O38 | P37 | O1 | H43 | 119.5° | 60.0° |
| O12 | C11 | C46 | H9 | 120.9° | 118.9° |
| O12 | C11 | C46 | O47 | 107.6° | 142.7° |
| O12 | C11 | C46 | C44 | 10.8° | 24.0° |
| C11 | O12 | C13 | C44 | 27.8° | 40.6° |
| C11 | O12 | C13 | C14 | 150.3° | 159.4° |
| C11 | O12 | C13 | H4 | 89.0° | 78.3° |
| O12 | C11 | C46 | H7 | 129.3° | 94.7° |
| C46 | C11 | O12 | C13 | 10.6° | 40.5° |
| C11 | C46 | O47 | C44 | 114.9° | 114.7° |
| C11 | C46 | O47 | H7 | 122.3° | 122.8° |
| C11 | C46 | C44 | H7 | 118.5° | 118.8° |
| C11 | C46 | C44 | C13 | 26.5° | 0.0° |
| C11 | C46 | C44 | O45 | 145.1° | 118.6° |
| C11 | C46 | C44 | H5 | 90.8° | 118.7° |
| C11 | C46 | O47 | H8 | 180.0° | 176.1° |
| C23 | C22 | S21 | H22 | 120.1° | 120.0° |
| C23 | C22 | S21 | H23 | 120.1° | 120.0° |
| C23 | C22 | S21 | C18 | 99.1° | 180.0° |
| C23 | C22 | H22 | H23 | 119.7° | 119.9° |
| C22 | C23 | H24 | H25 | 118.6° | 120.0° |
| C22 | C23 | N24 | H26 | 67.0° | 0.0° |
| C22 | S21 | C18 | C17 | 47.3° | 175.0° |
| C22 | S21 | C18 | C19 | 74.0° | 65.0° |
| C22 | S21 | C18 | H16 | 166.6° | 55.0° |
| S21 | C22 | H22 | H23 | 119.8° | 120.0° |
| S21 | C22 | C23 | H24 | 31.9° | 60.0° |
| S21 | C22 | C23 | H25 | 87.2° | 60.0° |
| O12 | C13 | C44 | C46 | 33.2° | 24.0° |
| O12 | C13 | C44 | C14 | 121.9° | 118.8° |
| O12 | C13 | C44 | H4 | 117.6° | 119.0° |
| O12 | C13 | C14 | H4 | 121.4° | 122.4° |
| O12 | C13 | C44 | O45 | 152.4° | 142.6° |
| O12 | C13 | C14 | N15 | 37.1° | 69.6° |
| O12 | C13 | C14 | H2 | 83.0° | 50.3° |
| O12 | C13 | C14 | H3 | 157.1° | 170.3° |
| O12 | C13 | C44 | H5 | 84.1° | 94.8° |
| C13 | O12 | C11 | H9 | 109.5° | 78.3° |
| O47 | C46 | C44 | H7 | 123.6° | 122.5° |
| O47 | C46 | C44 | C13 | 91.4° | 118.6° |
| O47 | C46 | C44 | O45 | 27.2° | 0.1° |
| O47 | C46 | C44 | H5 | 151.2° | 122.6° |
| O47 | C46 | C11 | H9 | 13.3° | 23.8° |
| C46 | C44 | C13 | O45 | 119.1° | 118.6° |
| C46 | C44 | C13 | H5 | 117.4° | 118.8° |
| C46 | C44 | C13 | C14 | 155.1° | 142.9° |
| C46 | C44 | O45 | H5 | 123.4° | 122.8° |
| C46 | C44 | C13 | H4 | 84.3° | 95.0° |
| C46 | C44 | O45 | H6 | 180.0° | 65.4° |
| C44 | C46 | O47 | H8 | 65.1° | 61.4° |
| C44 | C46 | C11 | H9 | 131.7° | 94.9° |
| O43 | S16 | C17 | N15 | 119.4° | 111.6° |
| O43 | S16 | C17 | O42 | 120.8° | 136.8° |
| O43 | S16 | C17 | C18 | 145.7° | 68.4° |
| O43 | S16 | N15 | O42 | 119.8° | 127.9° |
| O43 | S16 | N15 | C14 | 62.2° | 178.9° |
| O43 | S16 | N15 | H1 | 57.7° | 1.0° |
| O43 | S16 | C17 | H14 | 94.3° | 171.6° |
| O43 | S16 | C17 | H15 | 25.7° | 51.6° |
| S16 | C17 | C18 | H14 | 120.0° | 120.0° |
| S16 | C17 | C18 | H15 | 120.0° | 120.0° |
| S16 | C17 | C18 | C19 | 149.5° | 180.0° |
| C17 | S16 | N15 | O42 | 120.3° | 116.1° |
| S16 | C17 | C18 | S21 | 89.7° | 60.0° |
| C17 | S16 | N15 | C14 | 177.9° | 65.0° |
| C17 | S16 | N15 | H1 | 62.2° | 115.0° |
| S16 | C17 | H14 | H15 | 120.0° | 120.1° |
| S16 | C17 | C18 | H16 | 27.9° | 60.0° |
| C17 | C18 | C19 | S21 | 120.8° | 120.0° |
| C17 | C18 | C19 | H16 | 121.6° | 120.0° |
| C17 | C18 | C19 | N20 | 162.2° | 179.9° |
| C18 | C17 | S16 | N15 | 94.9° | 180.0° |
| C18 | C17 | S16 | O42 | 24.9° | 68.4° |
| C17 | C18 | S21 | H16 | 119.3° | 120.0° |
| C18 | C17 | H14 | H15 | 119.9° | 119.9° |
| C17 | C18 | C19 | H17 | 42.2° | 60.0° |
| C17 | C18 | C19 | H18 | 77.8° | 60.0° |
| C18 | C19 | N20 | H17 | 120.0° | 120.0° |
| C18 | C19 | N20 | H18 | 120.0° | 120.0° |
| C19 | C18 | S21 | H16 | 119.4° | 120.0° |
| C19 | C18 | C17 | H14 | 29.5° | 60.0° |
| C19 | C18 | C17 | H15 | 90.5° | 60.0° |
| C18 | C19 | H17 | H18 | 120.1° | 119.9° |
| C18 | C19 | N20 | H19 | 180.0° | 56.0° |
| C18 | C19 | N20 | H20 | 60.0° | 180.0° |
| N20 | C19 | C18 | S21 | 77.1° | 60.0° |
| N20 | C19 | C18 | H16 | 40.6° | 60.0° |
| N20 | C19 | H17 | H18 | 120.1° | 120.1° |
| C19 | N20 | H19 | H20 | 120.0° | 124.0° |
| S16 | N15 | C14 | C13 | 112.6° | 165.0° |
| S16 | N15 | C14 | H1 | 119.9° | 179.9° |
| S16 | N15 | C14 | H2 | 7.4° | 75.0° |
| S16 | N15 | C14 | H3 | 127.4° | 44.9° |
| N15 | S16 | C17 | H14 | 25.1° | 60.0° |
| N15 | S16 | C17 | H15 | 145.1° | 60.0° |
| O42 | S16 | N15 | C14 | 57.6° | 51.0° |
| O42 | S16 | N15 | H1 | 177.5° | 128.9° |
| O42 | S16 | C17 | H14 | 144.9° | 51.6° |
| O42 | S16 | C17 | H15 | 95.1° | 171.6° |
| S21 | C18 | C17 | H14 | 150.3° | 180.0° |
| S21 | C18 | C17 | H15 | 30.4° | 60.0° |
| S21 | C18 | C19 | H17 | 163.0° | 180.0° |
| S21 | C18 | C19 | H18 | 42.9° | 60.0° |
| C18 | S21 | C22 | H22 | 20.9° | 60.0° |
| C18 | S21 | C22 | H23 | 140.8° | 60.0° |
| C44 | C13 | C14 | H4 | 120.6° | 122.2° |
| C13 | C44 | O45 | H5 | 122.8° | 122.6° |
| C44 | C13 | C14 | N15 | 80.9° | 175.0° |
| C44 | C13 | C14 | H2 | 159.1° | 65.0° |
| C44 | C13 | C14 | H3 | 39.1° | 55.0° |
| C13 | C44 | O45 | H6 | 66.1° | 180.0° |
| C13 | C44 | C46 | H7 | 145.0° | 118.8° |
| C14 | C13 | C44 | O45 | 85.8° | 98.6° |
| C13 | C14 | N15 | H2 | 120.0° | 120.0° |
| C13 | C14 | N15 | H3 | 120.0° | 120.1° |
| C13 | C14 | N15 | H1 | 7.3° | 15.0° |
| C13 | C14 | H2 | H3 | 119.9° | 120.1° |
| C14 | C13 | C44 | H5 | 37.8° | 24.0° |
| O45 | C44 | C13 | H4 | 34.8° | 23.6° |
| O45 | C44 | C46 | H7 | 96.4° | 122.6° |
| N15 | C14 | H2 | H3 | 119.9° | 119.9° |
| N15 | C14 | C13 | H4 | 158.5° | 52.8° |
| O1 | P37 | O38 | H42 | 120.4° | 60.0° |
| H1 | N15 | C14 | H2 | 127.4° | 105.1° |
| H1 | N15 | C14 | H3 | 112.7° | 135.0° |
| H2 | C14 | C13 | H4 | 38.4° | 172.7° |
| H3 | C14 | C13 | H4 | 81.5° | 67.2° |
| H4 | C13 | C44 | H5 | 158.3° | 146.2° |
| H5 | C44 | O45 | H6 | 56.7° | 57.4° |
| H5 | C44 | C46 | H7 | 27.6° | 0.1° |
| H7 | C46 | O47 | H8 | 57.7° | 61.1° |
| H7 | C46 | C11 | H9 | 109.8° | 146.5° |
| H14 | C17 | C18 | H16 | 92.1° | 60.0° |
| H15 | C17 | C18 | H16 | 147.9° | 180.0° |
| H16 | C18 | C19 | H17 | 79.4° | 60.0° |
| H16 | C18 | C19 | H18 | 160.6° | 180.0° |
| H17 | C19 | N20 | H19 | 60.1° | 63.9° |
| H17 | C19 | N20 | H20 | 179.9° | 60.1° |
| H18 | C19 | N20 | H19 | 60.0° | 176.1° |
| H18 | C19 | N20 | H20 | 60.0° | 60.0° |
| H22 | C22 | C23 | H24 | 151.9° | 180.0° |
| H22 | C22 | C23 | H25 | 32.8° | 60.0° |
| H23 | C22 | C23 | H24 | 88.2° | 60.0° |
| H23 | C22 | C23 | H25 | 152.7° | 180.0° |
| H24 | C23 | N24 | H26 | 172.5° | 120.0° |
| H25 | C23 | N24 | H26 | 53.5° | 120.0° |
| H27 | C26 | C27 | H29 | 122.4° | 180.0° |
| H27 | C26 | C27 | H30 | 118.6° | 60.0° |
| H28 | C26 | C27 | H29 | 117.4° | 60.0° |
| H28 | C26 | C27 | H30 | 1.6° | NaN° |
| H29 | C27 | N28 | H31 | 105.4° | 120.0° |
| H30 | C27 | N28 | H31 | 135.7° | 120.0° |
| H32 | C30 | O31 | H33 | 62.4° | 180.0° |
| H34 | C33 | H35 | H36 | 120.0° | 120.0° |
| H37 | C34 | H38 | H39 | 120.0° | 120.0° |
