A1JTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.44Å | |
| C06 | N05 | sing | 1.40Å | 1.45Å | |
| C07 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.34Å | Aromatic |
| O10 | S09 | doub | 1.42Å | 1.47Å | |
| N11 | S09 | sing | 1.66Å | 1.64Å | |
| O12 | S09 | doub | 1.42Å | 1.47Å | |
| S09 | C08 | sing | 1.76Å | 1.83Å | |
| C13 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| N05 | C04 | sing | 1.35Å | 1.50Å | |
| O16 | C04 | doub | 1.21Å | 1.22Å | |
| C04 | C03 | sing | 1.51Å | 1.48Å | |
| O17 | C03 | sing | 1.43Å | 1.50Å | |
| C18 | O17 | sing | 1.43Å | 1.47Å | |
| C20 | N19 | sing | 1.35Å | 1.33Å | Aromatic |
| C21 | C20 | doub | 1.35Å | 1.41Å | Aromatic |
| O23 | C22 | sing | 1.43Å | 1.44Å | |
| C24 | O23 | sing | 1.36Å | 1.44Å | |
| C25 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.43Å | Aromatic |
| C28 | O27 | sing | 1.34Å | 1.46Å | |
| C30 | C29 | doub | 1.36Å | 1.49Å | |
| C31 | C30 | sing | 1.51Å | 1.52Å | |
| C32 | C31 | sing | 1.54Å | 1.52Å | |
| C33 | C32 | sing | 1.54Å | 1.53Å | |
| C29 | C28 | sing | 1.41Å | 1.51Å | |
| O34 | C28 | doub | 1.22Å | 1.19Å | |
| O27 | C26 | sing | 1.35Å | 1.51Å | |
| C35 | C26 | doub | 1.41Å | 1.45Å | Aromatic |
| C36 | C35 | sing | 1.40Å | 1.42Å | Aromatic |
| C37 | C36 | doub | 1.36Å | 1.44Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.60Å | |
| N38 | C21 | sing | 1.34Å | 1.36Å | Aromatic |
| N39 | N38 | doub | 1.29Å | 1.37Å | Aromatic |
| N19 | C18 | sing | 1.46Å | 1.43Å | |
| C40 | C18 | sing | 1.53Å | 1.55Å | |
| O41 | C40 | sing | 1.43Å | 1.43Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C42 | C02 | sing | 1.53Å | 1.51Å | |
| O43 | C42 | sing | 1.43Å | 1.53Å | |
| C06 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| N19 | N39 | sing | 1.29Å | 1.37Å | Aromatic |
| C24 | C37 | sing | 1.39Å | 1.45Å | Aromatic |
| C29 | C33 | sing | 1.51Å | 1.58Å | |
| C30 | C35 | sing | 1.46Å | 1.52Å | |
| C40 | C42 | sing | 1.53Å | 1.51Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| O41 | H411 | sing | 0.97Å | 0.95Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| O43 | H431 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 107.9° | 109.5° |
| O01 | C02 | C42 | 106.2° | 109.6° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| O01 | C02 | H021 | 109.0° | 109.5° |
| N05 | C06 | C07 | 109.6° | 120.1° |
| C06 | N05 | C04 | 130.4° | 120.0° |
| N05 | C06 | C15 | 131.3° | 120.1° |
| C06 | N05 | H051 | 114.8° | 120.0° |
| C06 | C07 | C08 | 119.4° | 120.0° |
| C07 | C06 | C15 | 119.0° | 119.9° |
| C06 | C07 | H071 | 120.3° | 120.0° |
| C07 | C08 | S09 | 125.6° | 120.0° |
| C07 | C08 | C13 | 124.1° | 120.1° |
| C08 | C07 | H071 | 120.3° | 120.0° |
| O10 | S09 | N11 | 110.6° | 106.4° |
| O10 | S09 | O12 | 118.9° | 123.1° |
| O10 | S09 | C08 | 103.3° | 106.4° |
| N11 | S09 | O12 | 108.8° | 106.4° |
| N11 | S09 | C08 | 108.4° | 107.2° |
| S09 | N11 | H111 | 109.5° | 120.0° |
| S09 | N11 | H112 | 109.5° | 120.0° |
| O12 | S09 | C08 | 106.2° | 106.4° |
| S09 | C08 | C13 | 109.9° | 120.0° |
| C08 | C13 | C14 | 115.5° | 120.1° |
| C08 | C13 | H131 | 122.2° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C14 | C13 | H131 | 122.3° | 119.9° |
| C14 | C15 | C06 | 121.5° | 119.9° |
| C15 | C14 | H141 | 120.0° | 119.9° |
| C14 | C15 | H151 | 119.2° | 120.1° |
| N05 | C04 | O16 | 122.0° | 120.0° |
| N05 | C04 | C03 | 119.8° | 120.0° |
| C04 | N05 | H051 | 114.8° | 120.0° |
| O16 | C04 | C03 | 118.2° | 120.0° |
| C04 | C03 | O17 | 110.5° | 109.4° |
| C04 | C03 | C02 | 106.6° | 109.5° |
| C04 | C03 | H031 | 108.1° | 109.5° |
| C03 | O17 | C18 | 103.1° | 114.0° |
| O17 | C03 | C02 | 116.1° | 109.4° |
| O17 | C03 | H031 | 107.9° | 109.5° |
| O17 | C18 | N19 | 114.0° | 109.5° |
| O17 | C18 | C40 | 108.1° | 109.4° |
| O17 | C18 | H181 | 106.9° | 109.5° |
| N19 | C20 | C21 | 107.9° | 106.2° |
| C20 | N19 | C18 | 126.7° | 125.9° |
| C20 | N19 | N39 | 108.7° | 108.3° |
| N19 | C20 | H201 | 126.0° | 126.9° |
| C20 | C21 | C22 | 125.7° | 126.7° |
| C20 | C21 | N38 | 107.6° | 106.5° |
| C21 | C20 | H201 | 126.0° | 126.9° |
| C22 | O23 | C24 | 118.8° | 117.0° |
| O23 | C22 | C21 | 111.3° | 109.5° |
| O23 | C22 | H221 | 109.0° | 109.5° |
| O23 | C22 | H222 | 109.0° | 109.5° |
| O23 | C24 | C25 | 119.1° | 119.7° |
| O23 | C24 | C37 | 121.8° | 119.7° |
| C24 | C25 | C26 | 120.6° | 119.8° |
| C25 | C24 | C37 | 119.0° | 120.5° |
| C24 | C25 | H251 | 119.7° | 120.1° |
| C25 | C26 | O27 | 119.6° | 120.8° |
| C25 | C26 | C35 | 119.2° | 119.4° |
| C26 | C25 | H251 | 119.7° | 120.1° |
| O27 | C28 | C29 | 114.1° | 121.9° |
| O27 | C28 | O34 | 122.5° | 119.1° |
| C28 | O27 | C26 | 116.3° | 121.5° |
| C29 | C30 | C31 | 106.5° | 110.4° |
| C30 | C29 | C28 | 116.0° | 119.5° |
| C30 | C29 | C33 | 104.1° | 110.0° |
| C29 | C30 | C35 | 114.3° | 118.4° |
| C30 | C31 | C32 | 105.5° | 105.0° |
| C31 | C30 | C35 | 122.1° | 131.2° |
| C30 | C31 | H311 | 110.4° | 110.4° |
| C30 | C31 | H312 | 110.5° | 110.3° |
| C31 | C32 | C33 | 106.5° | 102.0° |
| C32 | C31 | H311 | 110.4° | 110.3° |
| C32 | C31 | H312 | 110.4° | 110.4° |
| C31 | C32 | H321 | 110.2° | 110.9° |
| C31 | C32 | H322 | 110.2° | 110.9° |
| C32 | C33 | C29 | 106.3° | 105.1° |
| C33 | C32 | H321 | 110.2° | 110.9° |
| C33 | C32 | H322 | 110.2° | 111.0° |
| C32 | C33 | H331 | 110.3° | 110.3° |
| C32 | C33 | H332 | 110.2° | 110.3° |
| C29 | C28 | O34 | 123.4° | 119.0° |
| C28 | C29 | C33 | 126.6° | 130.5° |
| O27 | C26 | C35 | 121.1° | 119.8° |
| C26 | C35 | C36 | 121.9° | 120.1° |
| C26 | C35 | C30 | 120.0° | 119.0° |
| C35 | C36 | C37 | 117.4° | 119.7° |
| C36 | C35 | C30 | 118.1° | 120.9° |
| C35 | C36 | H361 | 121.3° | 120.2° |
| C36 | C37 | C24 | 121.8° | 120.5° |
| C37 | C36 | H361 | 121.3° | 120.1° |
| C36 | C37 | H371 | 119.1° | 119.8° |
| C22 | C21 | N38 | 126.7° | 126.8° |
| C21 | C22 | H221 | 109.0° | 109.5° |
| C21 | C22 | H222 | 109.0° | 109.4° |
| C21 | N38 | N39 | 107.4° | 108.9° |
| N38 | N39 | N19 | 108.4° | 110.2° |
| N19 | C18 | C40 | 113.8° | 109.5° |
| C18 | N19 | N39 | 124.6° | 125.9° |
| N19 | C18 | H181 | 107.4° | 109.5° |
| C18 | C40 | O41 | 109.7° | 109.5° |
| C18 | C40 | C42 | 111.6° | 109.1° |
| C40 | C18 | H181 | 106.1° | 109.5° |
| C18 | C40 | H401 | 108.9° | 109.5° |
| O41 | C40 | C42 | 106.6° | 109.5° |
| O41 | C40 | H401 | 110.5° | 109.7° |
| C40 | O41 | H411 | 109.5° | 114.0° |
| C03 | C02 | C42 | 117.7° | 109.2° |
| C03 | C02 | H021 | 107.7° | 109.5° |
| C02 | C03 | H031 | 107.3° | 109.5° |
| C02 | C42 | O43 | 106.9° | 109.5° |
| C02 | C42 | C40 | 113.5° | 109.1° |
| C42 | C02 | H021 | 108.2° | 109.6° |
| C02 | C42 | H421 | 108.7° | 109.5° |
| O43 | C42 | C40 | 110.4° | 109.6° |
| O43 | C42 | H421 | 108.5° | 109.6° |
| C42 | O43 | H431 | 109.5° | 114.0° |
| C06 | C15 | H151 | 119.3° | 120.0° |
| C24 | C37 | H371 | 119.1° | 119.8° |
| C29 | C33 | H331 | 110.3° | 110.3° |
| C29 | C33 | H332 | 110.3° | 110.3° |
| C42 | C40 | H401 | 109.4° | 109.5° |
| C40 | C42 | H421 | 108.7° | 109.5° |
| H111 | N11 | H112 | 109.4° | 120.0° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H311 | C31 | H312 | 109.5° | 110.3° |
| H321 | C32 | H322 | 109.5° | 110.8° |
| H331 | C33 | H332 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 84.8° | 62.5° |
| O01 | C02 | C03 | O17 | 151.6° | 177.6° |
| O01 | C02 | C03 | C42 | 120.0° | 120.0° |
| O01 | C02 | C03 | H021 | 117.5° | 120.1° |
| O01 | C02 | C42 | H021 | 116.9° | 120.1° |
| O01 | C02 | C42 | O43 | 21.0° | 57.0° |
| O01 | C02 | C42 | C40 | 142.9° | 176.9° |
| O01 | C02 | C03 | H031 | 30.9° | 57.6° |
| O01 | C02 | C42 | H421 | 96.0° | 63.2° |
| N05 | C06 | C07 | C15 | 179.6° | 180.0° |
| N05 | C06 | C07 | C08 | 176.2° | 179.7° |
| N05 | C06 | C15 | C14 | 177.5° | 179.9° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | O16 | 178.6° | 4.9° |
| C06 | N05 | C04 | C03 | 3.1° | 175.1° |
| N05 | C06 | C15 | H151 | 2.5° | 0.0° |
| N05 | C06 | C07 | H071 | 3.8° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | S09 | 179.9° | 180.0° |
| C06 | C07 | C08 | C13 | 8.0° | 0.5° |
| C07 | C06 | C15 | C14 | 1.9° | 0.1° |
| C07 | C06 | N05 | C04 | 165.2° | 143.1° |
| C07 | C06 | C15 | H151 | 178.1° | 180.0° |
| C07 | C06 | N05 | H051 | 14.8° | 36.9° |
| C07 | C08 | S09 | O10 | 146.0° | 157.0° |
| C07 | C08 | S09 | N11 | 28.7° | 89.5° |
| C07 | C08 | S09 | O12 | 88.1° | 24.1° |
| C07 | C08 | S09 | C13 | 173.0° | 179.5° |
| C07 | C08 | C13 | C14 | 5.2° | 0.5° |
| C08 | C07 | C06 | C15 | 4.3° | 0.3° |
| C07 | C08 | C13 | H131 | 174.8° | 179.4° |
| O10 | S09 | N11 | O12 | 132.4° | 132.9° |
| O10 | S09 | N11 | C08 | 112.5° | 113.6° |
| O10 | S09 | O12 | C08 | 115.7° | 123.0° |
| O10 | S09 | C08 | C13 | 40.9° | 23.5° |
| O10 | S09 | N11 | H111 | 180.0° | 113.6° |
| O10 | S09 | N11 | H112 | 60.0° | 66.4° |
| N11 | S09 | O12 | C08 | 116.5° | 114.1° |
| N11 | S09 | C08 | C13 | 158.3° | 90.0° |
| S09 | N11 | H111 | H112 | 120.0° | 180.0° |
| O12 | S09 | C08 | C13 | 84.9° | 156.4° |
| O12 | S09 | N11 | H111 | 47.6° | 113.6° |
| O12 | S09 | N11 | H112 | 72.3° | 66.4° |
| S09 | C08 | C13 | C14 | 178.3° | 180.0° |
| S09 | C08 | C13 | H131 | 1.7° | 0.1° |
| S09 | C08 | C07 | H071 | 0.1° | 0.2° |
| C08 | S09 | N11 | H111 | 67.5° | 0.0° |
| C08 | S09 | N11 | H112 | 172.5° | 180.0° |
| C08 | C13 | C14 | H131 | 180.0° | 179.9° |
| C08 | C13 | C14 | C15 | 1.2° | 0.3° |
| C08 | C13 | C14 | H141 | 178.8° | 180.0° |
| C13 | C08 | C07 | H071 | 172.0° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C13 | C14 | C15 | C06 | 4.6° | 0.0° |
| C13 | C14 | C15 | H151 | 175.4° | 179.9° |
| C14 | C15 | C06 | H151 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 178.8° | 179.6° |
| N05 | C04 | O16 | C03 | 178.4° | 180.0° |
| N05 | C04 | C03 | O17 | 141.3° | 162.2° |
| N05 | C04 | C03 | C02 | 91.7° | 77.9° |
| C04 | N05 | C06 | C15 | 14.2° | 36.9° |
| N05 | C04 | C03 | H031 | 23.4° | 42.2° |
| O16 | C04 | C03 | O17 | 40.3° | 17.8° |
| O16 | C04 | C03 | C02 | 86.7° | 102.1° |
| O16 | C04 | C03 | H031 | 158.1° | 137.8° |
| O16 | C04 | N05 | H051 | 1.5° | 175.1° |
| C04 | C03 | O17 | C02 | 121.6° | 120.0° |
| C04 | C03 | O17 | H031 | 118.0° | 120.0° |
| C04 | C03 | O17 | C18 | 176.9° | 178.9° |
| C04 | C03 | C02 | H031 | 115.7° | 120.0° |
| C04 | C03 | C02 | C42 | 155.2° | 177.6° |
| C04 | C03 | C02 | H021 | 32.8° | 57.6° |
| C03 | C04 | N05 | H051 | 176.9° | 4.9° |
| C03 | O17 | C18 | N19 | 159.9° | 178.8° |
| C03 | O17 | C18 | C40 | 72.5° | 61.2° |
| O17 | C03 | C02 | H031 | 120.7° | 120.0° |
| O17 | C03 | C02 | C42 | 31.6° | 57.6° |
| C03 | O17 | C18 | H181 | 41.3° | 58.9° |
| O17 | C03 | C02 | H021 | 90.9° | 62.4° |
| O17 | C18 | N19 | C20 | 3.7° | 114.7° |
| O17 | C18 | N19 | C40 | 124.6° | 120.0° |
| O17 | C18 | N19 | H181 | 118.3° | 120.0° |
| O17 | C18 | C40 | H181 | 114.4° | 120.0° |
| O17 | C18 | C40 | O41 | 50.2° | 62.2° |
| C18 | O17 | C03 | C02 | 55.4° | 61.1° |
| O17 | C18 | N19 | N39 | 173.9° | 65.0° |
| O17 | C18 | C40 | C42 | 67.8° | 57.6° |
| C18 | O17 | C03 | H031 | 65.0° | 58.9° |
| O17 | C18 | C40 | H401 | 171.2° | 177.5° |
| N19 | C20 | C21 | H201 | 180.0° | 180.0° |
| N19 | C20 | C21 | C22 | 179.1° | 180.0° |
| N19 | C20 | C21 | N38 | 1.4° | 0.0° |
| C20 | N19 | N39 | N38 | 0.6° | 0.5° |
| C20 | N19 | C18 | N39 | 177.6° | 179.7° |
| C20 | N19 | C18 | C40 | 120.9° | 125.3° |
| C20 | N19 | C18 | H181 | 121.9° | 5.3° |
| C20 | C21 | C22 | O23 | 67.7° | 0.0° |
| C20 | C21 | C22 | N38 | 179.4° | 179.9° |
| C20 | C21 | N38 | N39 | 1.0° | 0.3° |
| C21 | C20 | N19 | C18 | 179.1° | 180.0° |
| C21 | C20 | N19 | N39 | 1.2° | 0.3° |
| C20 | C21 | C22 | H221 | 52.6° | 120.0° |
| C20 | C21 | C22 | H222 | 172.0° | 120.0° |
| C22 | O23 | C24 | C25 | 78.3° | 179.8° |
| O23 | C22 | C21 | H221 | 120.3° | 120.0° |
| O23 | C22 | C21 | H222 | 120.3° | 120.0° |
| O23 | C22 | C21 | N38 | 112.9° | 179.9° |
| C22 | O23 | C24 | C37 | 102.5° | 0.1° |
| O23 | C22 | H221 | H222 | 119.1° | 120.0° |
| O23 | C24 | C25 | C37 | 179.2° | 179.7° |
| O23 | C24 | C25 | C26 | 179.2° | 180.0° |
| O23 | C24 | C37 | C36 | 179.8° | 179.8° |
| C24 | O23 | C22 | C21 | 72.2° | 179.9° |
| C24 | O23 | C22 | H221 | 48.1° | 60.1° |
| C24 | O23 | C22 | H222 | 167.5° | 60.0° |
| O23 | C24 | C25 | H251 | 0.8° | 0.1° |
| O23 | C24 | C37 | H371 | 0.2° | 0.0° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | O27 | 178.4° | 180.0° |
| C24 | C25 | C26 | C35 | 1.2° | 0.0° |
| C25 | C24 | C37 | C36 | 0.6° | 0.6° |
| C25 | C24 | C37 | H371 | 179.4° | 179.6° |
| C25 | C26 | O27 | C28 | 168.8° | 179.9° |
| C25 | C26 | O27 | C35 | 179.6° | 180.0° |
| C25 | C26 | C35 | C36 | 0.3° | 0.1° |
| C26 | C25 | C24 | C37 | 1.6° | 0.3° |
| C25 | C26 | C35 | C30 | 178.2° | 179.9° |
| O27 | C28 | C29 | C30 | 51.6° | 0.0° |
| O27 | C28 | C29 | O34 | 179.8° | 180.0° |
| C28 | O27 | C26 | C35 | 10.8° | 0.1° |
| O27 | C28 | C29 | C33 | 82.9° | 179.9° |
| C29 | C30 | C31 | C35 | 133.8° | 180.0° |
| C29 | C30 | C31 | C32 | 33.2° | 17.0° |
| C30 | C29 | C33 | C32 | 18.7° | 17.0° |
| C30 | C29 | C28 | C33 | 134.4° | 180.0° |
| C30 | C29 | C28 | O34 | 128.3° | 180.0° |
| C29 | C30 | C35 | C26 | 11.3° | 0.1° |
| C29 | C30 | C35 | C36 | 166.6° | 180.0° |
| C29 | C30 | C31 | H311 | 152.6° | 102.0° |
| C29 | C30 | C31 | H312 | 86.1° | 135.9° |
| C30 | C29 | C33 | H331 | 100.8° | 135.9° |
| C30 | C29 | C33 | H332 | 138.2° | 101.9° |
| C30 | C31 | C32 | H311 | 119.4° | 118.9° |
| C30 | C31 | C32 | H312 | 119.4° | 118.9° |
| C30 | C31 | C32 | C33 | 20.5° | 25.8° |
| C31 | C30 | C29 | C28 | 175.6° | 180.0° |
| C31 | C30 | C35 | C26 | 141.9° | 179.9° |
| C31 | C30 | C35 | C36 | 36.1° | 0.0° |
| C31 | C30 | C29 | C33 | 31.8° | 0.0° |
| C30 | C31 | H311 | H312 | 121.8° | 122.2° |
| C30 | C31 | C32 | H321 | 99.0° | 143.9° |
| C30 | C31 | C32 | H322 | 140.1° | 92.4° |
| C31 | C32 | C33 | H321 | 119.5° | 118.2° |
| C31 | C32 | C33 | H322 | 119.5° | 118.2° |
| C31 | C32 | C33 | C29 | 1.2° | 25.8° |
| C32 | C31 | C30 | C35 | 100.6° | 163.0° |
| C32 | C31 | H311 | H312 | 121.8° | 122.2° |
| C31 | C32 | H321 | H322 | 121.3° | 123.7° |
| C31 | C32 | C33 | H331 | 120.7° | 144.7° |
| C31 | C32 | C33 | H332 | 118.3° | 93.1° |
| C32 | C33 | C29 | C28 | 157.2° | 163.0° |
| C32 | C33 | C29 | H331 | 119.5° | 118.9° |
| C32 | C33 | C29 | H332 | 119.5° | 118.9° |
| C33 | C32 | C31 | H311 | 139.9° | 93.2° |
| C33 | C32 | C31 | H312 | 98.9° | 144.7° |
| C33 | C32 | H321 | H322 | 121.4° | 123.7° |
| C32 | C33 | H331 | H332 | 121.4° | 122.1° |
| C29 | C28 | O27 | C26 | 36.5° | 0.0° |
| C28 | C29 | C30 | C35 | 37.8° | 0.0° |
| C28 | C29 | C33 | H331 | 37.7° | 44.1° |
| C28 | C29 | C33 | H332 | 83.2° | 78.1° |
| O34 | C28 | O27 | C26 | 143.3° | 180.0° |
| O34 | C28 | C29 | C33 | 97.3° | 0.0° |
| O27 | C26 | C35 | C36 | 179.9° | 180.0° |
| O27 | C26 | C35 | C30 | 2.2° | 0.1° |
| O27 | C26 | C25 | H251 | 1.6° | 0.0° |
| C26 | C35 | C36 | C30 | 177.9° | 179.9° |
| C26 | C35 | C36 | C37 | 1.2° | 0.2° |
| C35 | C26 | C25 | H251 | 178.8° | 179.9° |
| C26 | C35 | C36 | H361 | 178.7° | 180.0° |
| C35 | C36 | C37 | H361 | 180.0° | 179.8° |
| C35 | C36 | C37 | C24 | 0.8° | 0.5° |
| C35 | C36 | C37 | H371 | 179.2° | 179.7° |
| C36 | C37 | C24 | H371 | 180.0° | 179.8° |
| C37 | C36 | C35 | C30 | 179.2° | 179.9° |
| C22 | C21 | N38 | N39 | 179.5° | 179.7° |
| C22 | C21 | C20 | H201 | 0.9° | 0.1° |
| C21 | C22 | H221 | H222 | 119.2° | 120.0° |
| C21 | N38 | N39 | N19 | 0.3° | 0.5° |
| N38 | C21 | C20 | H201 | 178.6° | 180.0° |
| N38 | C21 | C22 | H221 | 126.8° | 59.9° |
| N38 | C21 | C22 | H222 | 7.4° | 60.1° |
| N38 | N39 | N19 | C18 | 178.6° | 179.8° |
| N19 | C18 | C40 | H181 | 117.9° | 120.0° |
| N19 | C18 | C40 | O41 | 77.5° | 57.7° |
| N19 | C18 | C40 | C42 | 164.5° | 177.6° |
| C18 | N19 | C20 | H201 | 0.9° | 0.0° |
| N19 | C18 | C40 | H401 | 43.5° | 62.5° |
| C18 | C40 | O41 | C42 | 121.0° | 119.6° |
| C18 | C40 | O41 | H401 | 120.1° | 120.2° |
| C18 | C40 | C42 | C02 | 38.7° | 57.0° |
| C18 | C40 | C42 | O43 | 81.3° | 62.9° |
| C40 | C18 | N19 | N39 | 61.5° | 55.0° |
| C18 | C40 | C42 | H401 | 120.7° | 119.8° |
| C18 | C40 | O41 | H411 | 180.0° | 179.9° |
| C18 | C40 | C42 | H421 | 159.9° | 176.9° |
| O41 | C40 | C42 | C02 | 81.0° | 62.9° |
| O41 | C40 | C42 | O43 | 158.9° | 177.2° |
| O41 | C40 | C42 | H401 | 119.6° | 120.3° |
| O41 | C40 | C18 | H181 | 164.6° | 177.7° |
| O41 | C40 | C42 | H421 | 40.1° | 57.0° |
| C03 | C02 | C42 | H021 | 122.2° | 119.9° |
| C03 | C02 | C42 | O43 | 99.9° | 62.9° |
| C03 | C02 | C42 | C40 | 22.1° | 57.0° |
| C03 | C02 | O01 | H011 | 180.0° | 67.7° |
| C03 | C02 | C42 | H421 | 143.2° | 176.8° |
| C02 | C42 | O43 | C40 | 123.9° | 119.6° |
| C02 | C42 | O43 | H421 | 117.1° | 120.2° |
| C02 | C42 | C40 | H421 | 121.1° | 119.9° |
| C42 | C02 | O01 | H011 | 53.0° | 172.5° |
| C42 | C02 | C03 | H031 | 89.1° | 62.4° |
| C02 | C42 | C40 | H401 | 159.4° | 176.8° |
| C02 | C42 | O43 | H431 | 180.0° | 60.4° |
| O43 | C42 | C40 | H421 | 118.8° | 120.2° |
| O43 | C42 | C02 | H021 | 137.9° | 177.2° |
| O43 | C42 | C40 | H401 | 39.4° | 56.9° |
| C06 | C15 | C14 | H141 | 175.4° | 179.7° |
| C15 | C06 | N05 | H051 | 165.8° | 143.1° |
| C15 | C06 | C07 | H071 | 175.7° | 179.9° |
| N39 | N19 | C18 | H181 | 55.6° | 175.0° |
| N39 | N19 | C20 | H201 | 178.7° | 179.7° |
| C37 | C24 | C25 | H251 | 178.4° | 179.7° |
| C24 | C37 | C36 | H361 | 179.2° | 179.7° |
| C33 | C29 | C30 | C35 | 106.0° | 180.0° |
| C29 | C33 | C32 | H321 | 118.3° | 144.0° |
| C29 | C33 | C32 | H322 | 120.7° | 92.4° |
| C29 | C33 | H331 | H332 | 121.5° | 122.2° |
| C35 | C30 | C31 | H311 | 18.8° | 78.1° |
| C35 | C30 | C31 | H312 | 140.1° | 44.1° |
| C30 | C35 | C36 | H361 | 0.8° | 0.1° |
| C42 | C40 | C18 | H181 | 46.6° | 62.4° |
| C40 | C42 | C02 | H021 | 100.2° | 62.9° |
| C42 | C40 | O41 | H411 | 59.0° | 60.4° |
| C40 | C42 | O43 | H431 | 56.1° | 180.0° |
| H141 | C14 | C13 | H131 | 1.2° | 0.0° |
| H141 | C14 | C15 | H151 | 4.6° | 0.4° |
| H181 | C18 | C40 | H401 | 74.4° | 57.5° |
| H011 | O01 | C02 | H021 | 63.3° | 52.3° |
| H021 | C02 | C03 | H031 | 148.4° | 177.6° |
| H021 | C02 | C42 | H421 | 20.9° | 56.9° |
| H311 | C31 | C32 | H321 | 20.3° | 25.0° |
| H311 | C31 | C32 | H322 | 100.6° | 148.6° |
| H312 | C31 | C32 | H321 | 141.6° | 97.1° |
| H312 | C31 | C32 | H322 | 20.7° | 26.5° |
| H321 | C32 | C33 | H331 | 1.2° | 97.1° |
| H321 | C32 | C33 | H332 | 122.1° | 25.1° |
| H322 | C32 | C33 | H331 | 119.7° | 26.5° |
| H322 | C32 | C33 | H332 | 1.2° | 148.7° |
| H361 | C36 | C37 | H371 | 0.8° | 0.1° |
| H401 | C40 | O41 | H411 | 59.9° | 59.8° |
| H401 | C40 | C42 | H421 | 79.5° | 63.3° |
| H421 | C42 | O43 | H431 | 62.9° | 59.8° |






