MJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C2 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| S20 | C4 | sing | 1.76Å | 1.77Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C42 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| O11 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | N10 | sing | 1.35Å | 1.35Å | |
| C12 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C16 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N14 | C17 | sing | 1.35Å | 1.36Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O19 | doub | 1.21Å | 1.22Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| S20 | C22 | sing | 1.76Å | 1.75Å | |
| C22 | C21 | doub | 1.34Å | 1.34Å | Aromatic |
| C21 | N25 | sing | 1.32Å | 1.32Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| S23 | C22 | sing | 1.76Å | 1.75Å | Aromatic |
| S23 | C24 | sing | 1.76Å | 1.76Å | Aromatic |
| C24 | N26 | sing | 1.39Å | 1.39Å | |
| C24 | N25 | doub | 1.30Å | 1.30Å | Aromatic |
| C27 | N26 | sing | 1.35Å | 1.35Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| O34 | C27 | doub | 1.22Å | 1.22Å | |
| C27 | C28 | sing | 1.48Å | 1.48Å | |
| C33 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C35 | sing | 1.51Å | 1.51Å | |
| C33 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N36 | C35 | sing | 1.47Å | 1.48Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C37 | N36 | sing | 1.47Å | 1.48Å | |
| N36 | HN36 | sing | 1.01Å | 1.00Å | |
| C38 | C37 | sing | 1.53Å | 1.55Å | |
| C43 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | C38 | sing | 1.53Å | 1.53Å | |
| C41 | C38 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 119.8° |
| C2 | C1 | O7 | 120.1° | 120.1° |
| C1 | C2 | C3 | 119.1° | 119.7° |
| C1 | C2 | C9 | 119.9° | 120.1° |
| C6 | C1 | O7 | 120.0° | 120.1° |
| C1 | C6 | C5 | 120.7° | 120.2° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| C1 | O7 | C8 | 117.6° | 117.0° |
| C3 | C2 | C9 | 121.0° | 120.2° |
| C2 | C3 | C4 | 120.4° | 119.8° |
| C2 | C3 | H3 | 119.8° | 120.1° |
| C2 | C9 | O11 | 118.1° | 120.0° |
| C2 | C9 | N10 | 123.1° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.1° |
| C3 | C4 | S20 | 120.0° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| S20 | C4 | C5 | 120.1° | 119.9° |
| C4 | S20 | C22 | 101.1° | 103.0° |
| C4 | C5 | C42 | 121.0° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.3° |
| C42 | C5 | C6 | 118.9° | 119.9° |
| C5 | C42 | H42 | 109.5° | 109.4° |
| C5 | C42 | H42A | 109.5° | 109.5° |
| C5 | C42 | H42B | 109.5° | 109.5° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| O7 | C8 | H8 | 109.5° | 109.5° |
| O7 | C8 | H8A | 109.5° | 109.5° |
| O7 | C8 | H8B | 109.4° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
| O11 | C9 | N10 | 118.9° | 120.0° |
| C9 | N10 | C12 | 119.8° | 120.6° |
| C9 | N10 | C16 | 121.2° | 120.6° |
| C12 | N10 | C16 | 119.0° | 118.8° |
| N10 | C12 | C13 | 109.1° | 108.6° |
| N10 | C12 | H12 | 109.6° | 109.6° |
| N10 | C12 | H12A | 109.6° | 109.6° |
| N10 | C16 | C15 | 112.7° | 108.4° |
| N10 | C16 | H16 | 108.4° | 109.6° |
| N10 | C16 | H16A | 108.4° | 109.6° |
| C13 | C12 | H12 | 109.6° | 109.6° |
| C13 | C12 | H12A | 109.6° | 109.8° |
| C12 | C13 | N14 | 109.7° | 108.6° |
| C12 | C13 | H13 | 109.4° | 109.6° |
| C12 | C13 | H13A | 109.4° | 109.6° |
| H12 | C12 | H12A | 109.4° | 109.6° |
| N14 | C13 | H13 | 109.4° | 109.6° |
| N14 | C13 | H13A | 109.4° | 109.6° |
| C13 | N14 | C17 | 121.2° | 120.6° |
| C13 | N14 | C15 | 118.9° | 118.9° |
| H13 | C13 | H13A | 109.5° | 109.7° |
| C17 | N14 | C15 | 119.8° | 120.6° |
| N14 | C17 | C18 | 121.7° | 120.0° |
| N14 | C17 | O19 | 120.2° | 120.0° |
| N14 | C15 | C16 | 113.5° | 108.6° |
| N14 | C15 | H15 | 108.1° | 109.6° |
| N14 | C15 | H15A | 108.1° | 109.6° |
| C16 | C15 | H15 | 108.1° | 109.7° |
| C16 | C15 | H15A | 108.1° | 109.6° |
| C15 | C16 | H16 | 108.4° | 109.8° |
| C15 | C16 | H16A | 108.4° | 109.7° |
| H15 | C15 | H15A | 110.8° | 109.7° |
| H16 | C16 | H16A | 110.5° | 109.8° |
| C18 | C17 | O19 | 118.1° | 120.0° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| S20 | C22 | C21 | 127.5° | 125.9° |
| S20 | C22 | S23 | 123.9° | 125.9° |
| C22 | C21 | N25 | 115.2° | 115.6° |
| C22 | C21 | H21 | 122.4° | 122.2° |
| C21 | C22 | S23 | 108.5° | 108.2° |
| N25 | C21 | H21 | 122.4° | 122.2° |
| C21 | N25 | C24 | 117.0° | 117.0° |
| C22 | S23 | C24 | 90.0° | 90.0° |
| S23 | C24 | N26 | 125.0° | 125.4° |
| S23 | C24 | N25 | 109.3° | 109.2° |
| N26 | C24 | N25 | 125.6° | 125.3° |
| C24 | N26 | C27 | 122.6° | 120.0° |
| C24 | N26 | HN26 | 118.7° | 120.0° |
| C27 | N26 | HN26 | 118.7° | 120.0° |
| N26 | C27 | O34 | 120.8° | 120.0° |
| N26 | C27 | C28 | 120.0° | 120.0° |
| O34 | C27 | C28 | 119.1° | 120.0° |
| C27 | C28 | C33 | 119.9° | 120.1° |
| C27 | C28 | C29 | 120.7° | 120.2° |
| C33 | C28 | C29 | 119.4° | 119.7° |
| C28 | C33 | C32 | 120.2° | 119.8° |
| C28 | C33 | H33 | 119.9° | 120.1° |
| C28 | C29 | C30 | 120.0° | 119.9° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C30 | C29 | H29 | 120.0° | 120.1° |
| C29 | C30 | C31 | 120.2° | 120.1° |
| C29 | C30 | H30 | 119.9° | 119.9° |
| C31 | C30 | H30 | 119.9° | 119.9° |
| C30 | C31 | C32 | 120.2° | 120.3° |
| C30 | C31 | C35 | 120.4° | 119.9° |
| C32 | C31 | C35 | 119.4° | 119.9° |
| C31 | C32 | C33 | 120.1° | 120.2° |
| C31 | C32 | H32 | 120.0° | 119.9° |
| C31 | C35 | N36 | 113.1° | 109.5° |
| C31 | C35 | H35 | 108.3° | 109.5° |
| C31 | C35 | H35A | 108.3° | 109.5° |
| C33 | C32 | H32 | 120.0° | 119.9° |
| C32 | C33 | H33 | 119.9° | 120.1° |
| N36 | C35 | H35 | 108.3° | 109.5° |
| N36 | C35 | H35A | 108.3° | 109.4° |
| C35 | N36 | C37 | 116.0° | 111.0° |
| C35 | N36 | HN36 | 107.4° | 111.0° |
| H35 | C35 | H35A | 110.6° | 109.4° |
| C37 | N36 | HN36 | 107.3° | 111.0° |
| N36 | C37 | C38 | 112.4° | 109.5° |
| N36 | C37 | C43 | 110.6° | 109.5° |
| N36 | C37 | H37 | 108.1° | 109.4° |
| C38 | C37 | C43 | 113.4° | 109.5° |
| C38 | C37 | H37 | 105.0° | 109.5° |
| C37 | C38 | C40 | 110.8° | 109.5° |
| C37 | C38 | C41 | 113.6° | 109.5° |
| C37 | C38 | C39 | 108.8° | 109.5° |
| C43 | C37 | H37 | 106.9° | 109.5° |
| C37 | C43 | H43 | 109.5° | 109.5° |
| C37 | C43 | H43A | 109.5° | 109.5° |
| C37 | C43 | H43B | 109.5° | 109.5° |
| C40 | C38 | C41 | 108.1° | 109.5° |
| C40 | C38 | C39 | 108.2° | 109.4° |
| C38 | C40 | H40 | 109.5° | 109.5° |
| C38 | C40 | H40A | 109.5° | 109.5° |
| C38 | C40 | H40B | 109.5° | 109.5° |
| C41 | C38 | C39 | 107.3° | 109.5° |
| C38 | C41 | H41 | 109.5° | 109.4° |
| C38 | C41 | H41A | 109.4° | 109.5° |
| C38 | C41 | H41B | 109.5° | 109.4° |
| C38 | C39 | H39 | 109.5° | 109.5° |
| C38 | C39 | H39A | 109.4° | 109.5° |
| C38 | C39 | H39B | 109.5° | 109.4° |
| H39 | C39 | H39A | 109.4° | 109.5° |
| H39 | C39 | H39B | 109.5° | 109.5° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| H40 | C40 | H40A | 109.5° | 109.5° |
| H40 | C40 | H40B | 109.4° | 109.4° |
| H40A | C40 | H40B | 109.5° | 109.5° |
| H41 | C41 | H41A | 109.5° | 109.5° |
| H41 | C41 | H41B | 109.4° | 109.5° |
| H41A | C41 | H41B | 109.5° | 109.5° |
| H42 | C42 | H42A | 109.4° | 109.5° |
| H42 | C42 | H42B | 109.4° | 109.5° |
| H42A | C42 | H42B | 109.5° | 109.5° |
| H43 | C43 | H43A | 109.5° | 109.4° |
| H43 | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 179.8° | 179.7° |
| C1 | C2 | C3 | C9 | 178.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C2 | C1 | C6 | H6 | 179.5° | 179.7° |
| C2 | C1 | O7 | C8 | 142.8° | 179.7° |
| C1 | C2 | C9 | O11 | 80.3° | 61.4° |
| C1 | C2 | C9 | N10 | 100.0° | 118.5° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | C9 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C1 | C6 | C5 | C42 | 179.9° | 179.9° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C1 | O7 | C8 | 37.3° | 0.0° |
| O7 | C1 | C2 | C3 | 179.6° | 179.7° |
| O7 | C1 | C2 | C9 | 0.8° | 0.4° |
| O7 | C1 | C6 | C5 | 179.7° | 179.7° |
| O7 | C1 | C6 | H6 | 0.4° | 0.1° |
| C1 | O7 | C8 | H8 | 180.0° | 180.0° |
| C1 | O7 | C8 | H8A | 60.0° | 60.0° |
| C1 | O7 | C8 | H8B | 60.0° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | S20 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C9 | O11 | 98.4° | 118.5° |
| C3 | C2 | C9 | N10 | 81.3° | 61.6° |
| C9 | C2 | C3 | C4 | 179.5° | 180.0° |
| C9 | C2 | C3 | H3 | 0.5° | 0.1° |
| C2 | C9 | O11 | N10 | 179.7° | 180.0° |
| C2 | C9 | N10 | C12 | 179.4° | 4.9° |
| C2 | C9 | N10 | C16 | 0.9° | 175.3° |
| C3 | C4 | S20 | C5 | 179.8° | 179.9° |
| C3 | C4 | C5 | C42 | 179.6° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | S20 | C22 | 73.8° | 102.3° |
| H3 | C3 | C4 | S20 | 0.7° | 0.1° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| S20 | C4 | C5 | C42 | 0.6° | 0.0° |
| S20 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | S20 | C22 | C21 | 127.8° | 175.6° |
| C4 | S20 | C22 | S23 | 52.9° | 4.4° |
| C4 | C5 | C42 | C6 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.2° | 179.7° |
| C5 | C4 | S20 | C22 | 105.9° | 77.8° |
| C4 | C5 | C42 | H42 | 89.6° | 90.0° |
| C4 | C5 | C42 | H42A | 150.4° | 150.0° |
| C4 | C5 | C42 | H42B | 30.4° | 30.0° |
| C42 | C5 | C6 | H6 | 0.1° | 0.3° |
| C5 | C42 | H42 | H42A | 120.0° | 120.0° |
| C5 | C42 | H42 | H42B | 120.0° | 120.0° |
| C5 | C42 | H42A | H42B | 120.0° | 120.0° |
| C6 | C5 | C42 | H42 | 89.7° | 90.0° |
| C6 | C5 | C42 | H42A | 30.3° | 30.0° |
| C6 | C5 | C42 | H42B | 150.4° | 150.0° |
| O7 | C8 | H8 | H8A | 120.0° | 120.0° |
| O7 | C8 | H8 | H8B | 120.0° | 120.1° |
| O7 | C8 | H8A | H8B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
| O11 | C9 | N10 | C12 | 0.9° | 175.1° |
| O11 | C9 | N10 | C16 | 179.4° | 4.6° |
| C9 | N10 | C12 | C16 | 178.6° | 179.7° |
| C9 | N10 | C12 | C13 | 127.5° | 124.8° |
| C9 | N10 | C12 | H12 | 112.5° | 5.0° |
| C9 | N10 | C12 | H12A | 7.5° | 115.3° |
| C9 | N10 | C16 | C15 | 137.5° | 124.8° |
| C9 | N10 | C16 | H16 | 17.5° | 115.4° |
| C9 | N10 | C16 | H16A | 102.5° | 5.1° |
| N10 | C12 | C13 | H12 | 120.0° | 119.8° |
| N10 | C12 | C13 | H12A | 120.0° | 119.8° |
| N10 | C12 | H12 | H12A | 120.2° | 120.3° |
| N10 | C12 | C13 | N14 | 53.6° | 49.4° |
| N10 | C12 | C13 | H13 | 173.6° | 70.3° |
| N10 | C12 | C13 | H13A | 66.4° | 169.2° |
| C12 | N10 | C16 | C15 | 44.0° | 55.5° |
| C12 | N10 | C16 | H16 | 164.0° | 64.3° |
| C12 | N10 | C16 | H16A | 76.1° | 175.2° |
| C16 | N10 | C12 | C13 | 53.9° | 55.4° |
| C16 | N10 | C12 | H12 | 66.1° | 175.2° |
| C16 | N10 | C12 | H12A | 173.9° | 64.5° |
| N10 | C16 | C15 | N14 | 34.3° | 49.6° |
| N10 | C16 | C15 | H16 | 120.0° | 119.7° |
| N10 | C16 | C15 | H16A | 120.0° | 119.7° |
| N10 | C16 | C15 | H15 | 154.3° | 70.1° |
| N10 | C16 | C15 | H15A | 85.7° | 169.3° |
| N10 | C16 | H16 | H16A | 118.6° | 120.4° |
| C13 | C12 | H12 | H12A | 120.2° | 120.5° |
| C12 | C13 | N14 | H13 | 120.0° | 119.7° |
| C12 | C13 | N14 | H13A | 120.0° | 119.8° |
| C12 | C13 | H13 | H13A | 119.9° | 120.4° |
| C12 | C13 | N14 | C17 | 130.5° | 124.8° |
| C12 | C13 | N14 | C15 | 51.4° | 55.2° |
| H12 | C12 | C13 | N14 | 66.4° | 169.2° |
| H12 | C12 | C13 | H13 | 53.6° | 49.4° |
| H12 | C12 | C13 | H13A | 173.6° | 71.1° |
| H12A | C12 | C13 | N14 | 173.6° | 70.4° |
| H12A | C12 | C13 | H13 | 66.4° | 169.8° |
| H12A | C12 | C13 | H13A | 53.6° | 49.3° |
| N14 | C13 | H13 | H13A | 119.9° | 120.4° |
| C13 | N14 | C17 | C15 | 178.1° | 180.0° |
| C13 | N14 | C15 | C16 | 41.5° | 55.3° |
| C13 | N14 | C15 | H15 | 161.5° | 64.5° |
| C13 | N14 | C15 | H15A | 78.4° | 175.0° |
| C13 | N14 | C17 | C18 | 1.1° | 4.6° |
| C13 | N14 | C17 | O19 | 179.3° | 175.4° |
| H13 | C13 | N14 | C17 | 10.5° | 115.5° |
| H13 | C13 | N14 | C15 | 171.4° | 64.5° |
| H13A | C13 | N14 | C17 | 109.5° | 5.1° |
| H13A | C13 | N14 | C15 | 68.6° | 175.0° |
| C17 | N14 | C15 | C16 | 140.3° | 124.7° |
| C17 | N14 | C15 | H15 | 20.3° | 115.5° |
| C17 | N14 | C15 | H15A | 99.7° | 5.0° |
| N14 | C17 | C18 | O19 | 179.6° | 180.0° |
| N14 | C17 | C18 | H18 | 179.6° | 93.9° |
| N14 | C17 | C18 | H18A | 59.6° | 146.1° |
| N14 | C17 | C18 | H18B | 60.4° | 26.2° |
| N14 | C15 | C16 | H15 | 120.0° | 119.7° |
| N14 | C15 | C16 | H15A | 120.0° | 119.7° |
| N14 | C15 | H15 | H15A | 118.3° | 120.5° |
| N14 | C15 | C16 | H16 | 154.3° | 70.1° |
| N14 | C15 | C16 | H16A | 85.7° | 169.3° |
| C15 | N14 | C17 | C18 | 179.2° | 175.4° |
| C15 | N14 | C17 | O19 | 1.2° | 4.6° |
| C16 | C15 | H15 | H15A | 118.3° | 120.4° |
| C15 | C16 | H16 | H16A | 118.7° | 120.6° |
| H15 | C15 | C16 | H16 | 85.7° | 170.2° |
| H15 | C15 | C16 | H16A | 34.3° | 49.5° |
| H15A | C15 | C16 | H16 | 34.3° | 49.7° |
| H15A | C15 | C16 | H16A | 154.4° | 71.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| O19 | C17 | C18 | H18 | 0.0° | 86.1° |
| O19 | C17 | C18 | H18A | 120.0° | 33.9° |
| O19 | C17 | C18 | H18B | 120.0° | 153.9° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| S20 | C22 | C21 | S23 | 179.4° | 179.9° |
| S20 | C22 | C21 | N25 | 179.4° | 180.0° |
| S20 | C22 | C21 | H21 | 0.6° | 0.2° |
| S20 | C22 | S23 | C24 | 179.9° | 180.0° |
| C22 | C21 | N25 | H21 | 180.0° | 179.7° |
| C21 | C22 | S23 | C24 | 0.7° | 0.0° |
| C22 | C21 | N25 | C24 | 1.0° | 0.0° |
| N25 | C21 | C22 | S23 | 0.0° | 0.0° |
| C21 | N25 | C24 | S23 | 1.5° | 0.1° |
| C21 | N25 | C24 | N26 | 178.0° | 180.0° |
| H21 | C21 | C22 | S23 | 180.0° | 179.7° |
| H21 | C21 | N25 | C24 | 179.0° | 179.8° |
| C22 | S23 | C24 | N26 | 177.7° | 180.0° |
| C22 | S23 | C24 | N25 | 1.2° | 0.1° |
| S23 | C24 | N26 | N25 | 175.9° | 179.9° |
| S23 | C24 | N26 | C27 | 4.4° | 174.9° |
| S23 | C24 | N26 | HN26 | 175.6° | 5.1° |
| C24 | N26 | C27 | HN26 | 180.0° | 180.0° |
| C24 | N26 | C27 | O34 | 1.1° | 5.0° |
| C24 | N26 | C27 | C28 | 176.7° | 175.0° |
| N25 | C24 | N26 | C27 | 179.7° | 5.2° |
| N25 | C24 | N26 | HN26 | 0.3° | 174.8° |
| N26 | C27 | O34 | C28 | 177.8° | 180.0° |
| N26 | C27 | C28 | C33 | 14.6° | 4.9° |
| N26 | C27 | C28 | C29 | 168.4° | 174.8° |
| HN26 | N26 | C27 | O34 | 178.9° | 174.9° |
| HN26 | N26 | C27 | C28 | 3.3° | 5.0° |
| O34 | C27 | C28 | C33 | 163.2° | 175.1° |
| O34 | C27 | C28 | C29 | 13.7° | 5.2° |
| C27 | C28 | C33 | C29 | 177.0° | 179.7° |
| C27 | C28 | C29 | C30 | 178.6° | 180.0° |
| C27 | C28 | C29 | H29 | 1.4° | 0.0° |
| C27 | C28 | C33 | C32 | 178.7° | 179.7° |
| C27 | C28 | C33 | H33 | 1.3° | 0.0° |
| C33 | C28 | C29 | C30 | 1.7° | 0.3° |
| C33 | C28 | C29 | H29 | 178.4° | 179.7° |
| C28 | C33 | C32 | C31 | 0.9° | 0.6° |
| C28 | C33 | C32 | H33 | 180.0° | 179.7° |
| C28 | C33 | C32 | H32 | 179.0° | 179.7° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.9° | 0.0° |
| C28 | C29 | C30 | H30 | 179.1° | 179.9° |
| C29 | C28 | C33 | C32 | 1.7° | 0.6° |
| C29 | C28 | C33 | H33 | 178.3° | 179.7° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.2° | 0.0° |
| C29 | C30 | C31 | C35 | 179.5° | 180.0° |
| H29 | C29 | C30 | C31 | 179.1° | 180.0° |
| H29 | C29 | C30 | H30 | 0.9° | 0.1° |
| C30 | C31 | C32 | C35 | 179.7° | 179.9° |
| C30 | C31 | C32 | C33 | 0.2° | 0.3° |
| C30 | C31 | C32 | H32 | 179.8° | 180.0° |
| C30 | C31 | C35 | N36 | 76.1° | 90.0° |
| C30 | C31 | C35 | H35 | 163.9° | 150.0° |
| C30 | C31 | C35 | H35A | 43.9° | 30.0° |
| H30 | C30 | C31 | C32 | 179.9° | 179.9° |
| H30 | C30 | C31 | C35 | 0.5° | 0.1° |
| C31 | C32 | C33 | H32 | 180.0° | 179.7° |
| C31 | C32 | C33 | H33 | 179.1° | 179.6° |
| C32 | C31 | C35 | N36 | 103.6° | 90.1° |
| C32 | C31 | C35 | H35 | 16.4° | 30.0° |
| C32 | C31 | C35 | H35A | 136.4° | 150.0° |
| C35 | C31 | C32 | C33 | 179.5° | 179.7° |
| C35 | C31 | C32 | H32 | 0.5° | 0.0° |
| C31 | C35 | N36 | H35 | 120.0° | 120.0° |
| C31 | C35 | N36 | H35A | 120.0° | 120.0° |
| C31 | C35 | H35 | H35A | 118.6° | 120.0° |
| C31 | C35 | N36 | C37 | 41.0° | 180.0° |
| C31 | C35 | N36 | HN36 | 161.0° | 56.0° |
| H32 | C32 | C33 | H33 | 1.0° | 0.0° |
| N36 | C35 | H35 | H35A | 118.5° | 120.0° |
| C35 | N36 | C37 | HN36 | 120.0° | 124.0° |
| C35 | N36 | C37 | C38 | 142.4° | 155.0° |
| C35 | N36 | C37 | C43 | 89.7° | 85.1° |
| C35 | N36 | C37 | H37 | 27.0° | 35.0° |
| H35 | C35 | N36 | C37 | 79.0° | 60.0° |
| H35 | C35 | N36 | HN36 | 41.0° | 176.1° |
| H35A | C35 | N36 | C37 | 161.1° | 60.0° |
| H35A | C35 | N36 | HN36 | 79.0° | 63.9° |
| N36 | C37 | C38 | C43 | 126.4° | 120.0° |
| N36 | C37 | C38 | H37 | 117.2° | 120.0° |
| N36 | C37 | C43 | H37 | 117.5° | 120.0° |
| N36 | C37 | C38 | C40 | 172.2° | 180.0° |
| N36 | C37 | C38 | C41 | 50.3° | 60.0° |
| N36 | C37 | C38 | C39 | 69.1° | 60.0° |
| N36 | C37 | C43 | H43 | 180.0° | 179.9° |
| N36 | C37 | C43 | H43A | 60.0° | 60.0° |
| N36 | C37 | C43 | H43B | 60.0° | 60.0° |
| HN36 | N36 | C37 | C38 | 97.6° | 81.0° |
| HN36 | N36 | C37 | C43 | 30.3° | 38.9° |
| HN36 | N36 | C37 | H37 | 147.0° | 159.0° |
| C38 | C37 | C43 | H37 | 115.2° | 120.0° |
| C37 | C38 | C40 | C41 | 125.0° | 120.0° |
| C37 | C38 | C40 | C39 | 119.2° | 120.0° |
| C37 | C38 | C41 | C39 | 120.3° | 120.0° |
| C37 | C38 | C39 | H39 | 180.0° | 60.0° |
| C37 | C38 | C39 | H39A | 60.0° | 180.0° |
| C37 | C38 | C39 | H39B | 60.0° | 60.0° |
| C37 | C38 | C40 | H40 | 180.0° | 60.0° |
| C37 | C38 | C40 | H40A | 60.0° | 180.0° |
| C37 | C38 | C40 | H40B | 60.0° | 60.0° |
| C37 | C38 | C41 | H41 | 180.0° | 60.0° |
| C37 | C38 | C41 | H41A | 60.0° | 180.0° |
| C37 | C38 | C41 | H41B | 60.0° | 60.0° |
| C38 | C37 | C43 | H43 | 52.7° | 60.1° |
| C38 | C37 | C43 | H43A | 172.7° | 180.0° |
| C38 | C37 | C43 | H43B | 67.3° | 60.0° |
| C43 | C37 | C38 | C40 | 45.8° | 60.0° |
| C43 | C37 | C38 | C41 | 76.1° | 60.0° |
| C43 | C37 | C38 | C39 | 164.5° | 180.0° |
| C37 | C43 | H43 | H43A | 120.0° | 120.0° |
| C37 | C43 | H43 | H43B | 120.0° | 120.1° |
| C37 | C43 | H43A | H43B | 120.0° | 120.0° |
| H37 | C37 | C38 | C40 | 70.6° | 60.0° |
| H37 | C37 | C38 | C41 | 167.5° | 180.0° |
| H37 | C37 | C38 | C39 | 48.1° | 59.9° |
| H37 | C37 | C43 | H43 | 62.5° | 60.0° |
| H37 | C37 | C43 | H43A | 57.5° | 60.0° |
| H37 | C37 | C43 | H43B | 177.4° | 179.9° |
| C40 | C38 | C41 | C39 | 116.4° | 119.9° |
| C40 | C38 | C39 | H39 | 59.6° | 60.0° |
| C40 | C38 | C39 | H39A | 179.6° | 60.0° |
| C40 | C38 | C39 | H39B | 60.4° | 180.0° |
| C38 | C40 | H40 | H40A | 120.0° | 120.0° |
| C38 | C40 | H40 | H40B | 120.0° | 120.0° |
| C38 | C40 | H40A | H40B | 120.0° | 120.0° |
| C40 | C38 | C41 | H41 | 56.7° | 180.0° |
| C40 | C38 | C41 | H41A | 63.3° | 60.0° |
| C40 | C38 | C41 | H41B | 176.6° | 60.0° |
| C41 | C38 | C39 | H39 | 56.7° | 180.0° |
| C41 | C38 | C39 | H39A | 63.3° | 60.0° |
| C41 | C38 | C39 | H39B | 176.7° | 60.0° |
| C41 | C38 | C40 | H40 | 54.9° | 60.0° |
| C41 | C38 | C40 | H40A | 175.0° | 60.0° |
| C41 | C38 | C40 | H40B | 65.0° | 180.0° |
| C38 | C41 | H41 | H41A | 120.0° | 120.0° |
| C38 | C41 | H41 | H41B | 120.0° | 120.0° |
| C38 | C41 | H41A | H41B | 120.0° | 120.0° |
| C38 | C39 | H39 | H39A | 120.0° | 120.0° |
| C38 | C39 | H39 | H39B | 120.0° | 119.9° |
| C38 | C39 | H39A | H39B | 120.0° | 120.0° |
| C39 | C38 | C40 | H40 | 60.9° | 180.0° |
| C39 | C38 | C40 | H40A | 59.1° | 60.0° |
| C39 | C38 | C40 | H40B | 179.2° | 60.0° |
| C39 | C38 | C41 | H41 | 59.7° | 60.0° |
| C39 | C38 | C41 | H41A | 179.7° | 60.0° |
| C39 | C38 | C41 | H41B | 60.2° | 180.0° |
| H39 | C39 | H39A | H39B | 120.0° | 120.0° |
| H40 | C40 | H40A | H40B | 119.9° | 120.0° |
| H41 | C41 | H41A | H41B | 120.0° | 120.0° |
| H42 | C42 | H42A | H42B | 119.9° | 120.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
