Y4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C02 | sing | 1.81Å | 1.88Å | |
| C02 | C03 | sing | 1.53Å | 1.57Å | |
| C03 | N07 | sing | 1.48Å | 1.51Å | |
| C03 | S04 | sing | 1.84Å | 1.81Å | |
| N07 | C08 | sing | 1.40Å | 1.48Å | |
| N07 | C06 | sing | 1.46Å | 1.53Å | |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C06 | C05 | sing | 1.54Å | 1.55Å | |
| C06 | N14 | sing | 1.47Å | 1.46Å | |
| S04 | C05 | sing | 1.84Å | 1.78Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N14 | C13 | sing | 1.40Å | 1.39Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| S01 | H011 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S01 | C02 | C03 | 114.9° | 109.5° |
| S01 | C02 | H022 | 108.1° | 109.5° |
| S01 | C02 | H021 | 108.1° | 109.5° |
| C02 | S01 | H011 | 102.0° | 103.0° |
| C02 | C03 | N07 | 113.8° | 110.7° |
| C02 | C03 | S04 | 107.7° | 110.7° |
| C03 | C02 | H022 | 108.1° | 109.5° |
| C03 | C02 | H021 | 108.1° | 109.4° |
| C02 | C03 | H031 | 109.1° | 110.7° |
| N07 | C03 | S04 | 109.5° | 102.8° |
| C03 | N07 | C08 | 120.7° | 109.8° |
| C03 | N07 | C06 | 112.2° | 114.8° |
| N07 | C03 | H031 | 109.9° | 110.7° |
| C03 | S04 | C05 | 95.8° | 94.0° |
| S04 | C03 | H031 | 106.5° | 110.9° |
| C08 | N07 | C06 | 103.5° | 107.3° |
| N07 | C08 | C09 | 129.6° | 130.5° |
| N07 | C08 | C13 | 111.5° | 109.7° |
| N07 | C06 | C05 | 109.6° | 113.2° |
| N07 | C06 | N14 | 103.7° | 106.1° |
| N07 | C06 | H061 | 107.7° | 109.0° |
| C08 | C09 | C10 | 120.8° | 120.1° |
| C09 | C08 | C13 | 118.9° | 119.8° |
| C08 | C09 | H091 | 119.6° | 119.9° |
| C09 | C10 | C11 | 120.3° | 120.1° |
| C09 | C10 | H101 | 119.8° | 120.0° |
| C10 | C09 | H091 | 119.6° | 120.0° |
| C08 | C13 | N14 | 105.8° | 109.8° |
| C08 | C13 | C12 | 119.0° | 119.7° |
| C05 | C06 | N14 | 119.2° | 109.6° |
| C06 | C05 | S04 | 109.9° | 101.3° |
| C06 | C05 | H051 | 109.4° | 111.1° |
| C06 | C05 | H052 | 109.4° | 111.1° |
| C05 | C06 | H061 | 107.5° | 109.5° |
| C06 | N14 | C13 | 112.8° | 107.1° |
| N14 | C06 | H061 | 108.7° | 109.4° |
| C06 | N14 | H141 | 108.6° | 126.5° |
| S04 | C05 | H051 | 109.4° | 111.0° |
| S04 | C05 | H052 | 109.4° | 111.1° |
| C10 | C11 | C12 | 120.5° | 120.2° |
| C11 | C10 | H101 | 119.9° | 119.9° |
| C10 | C11 | H111 | 119.8° | 119.9° |
| N14 | C13 | C12 | 135.3° | 130.5° |
| C13 | N14 | H141 | 108.6° | 126.4° |
| C13 | C12 | C11 | 120.5° | 120.1° |
| C13 | C12 | H121 | 119.7° | 119.9° |
| C12 | C11 | H111 | 119.8° | 120.0° |
| C11 | C12 | H121 | 119.7° | 120.0° |
| H022 | C02 | H021 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | H022 | 120.8° | 120.0° |
| S01 | C02 | C03 | H021 | 120.8° | 120.0° |
| S01 | C02 | C03 | N07 | 63.7° | 60.0° |
| S01 | C02 | C03 | S04 | 174.7° | 53.4° |
| S01 | C02 | H022 | H021 | 117.5° | 120.0° |
| S01 | C02 | C03 | H031 | 59.5° | 176.8° |
| C02 | C03 | N07 | S04 | 120.6° | 118.3° |
| C02 | C03 | N07 | H031 | 122.7° | 123.2° |
| C02 | C03 | S04 | H031 | 116.9° | 123.3° |
| C02 | C03 | N07 | C08 | 129.5° | 96.8° |
| C02 | C03 | N07 | C06 | 108.2° | 142.3° |
| C02 | C03 | S04 | C05 | 122.3° | 151.6° |
| C03 | C02 | H022 | H021 | 117.6° | 119.9° |
| C03 | C02 | S01 | H011 | 180.0° | 180.0° |
| N07 | C03 | S04 | H031 | 118.9° | 118.4° |
| C03 | N07 | C08 | C06 | 126.4° | 125.3° |
| C03 | N07 | C08 | C09 | 43.2° | 55.8° |
| C03 | N07 | C08 | C13 | 136.5° | 123.9° |
| C03 | N07 | C06 | C05 | 18.7° | 0.1° |
| C03 | N07 | C06 | N14 | 146.9° | 120.2° |
| N07 | C03 | S04 | C05 | 2.0° | 33.3° |
| N07 | C03 | C02 | H022 | 175.5° | 180.0° |
| N07 | C03 | C02 | H021 | 57.1° | 60.0° |
| C03 | N07 | C06 | H061 | 98.0° | 122.1° |
| S04 | C03 | N07 | C08 | 110.0° | 144.9° |
| S04 | C03 | N07 | C06 | 12.4° | 24.0° |
| C03 | S04 | C05 | C06 | 8.6° | 32.7° |
| S04 | C03 | C02 | H022 | 53.9° | 66.6° |
| S04 | C03 | C02 | H021 | 64.5° | 173.4° |
| C03 | S04 | C05 | H051 | 128.7° | 150.7° |
| C03 | S04 | C05 | H052 | 111.4° | 85.3° |
| N07 | C08 | C09 | C13 | 179.7° | 179.6° |
| N07 | C08 | C09 | C10 | 179.8° | 180.0° |
| C08 | N07 | C06 | C05 | 113.0° | 122.2° |
| C08 | N07 | C06 | N14 | 15.3° | 2.0° |
| N07 | C08 | C13 | N14 | 0.3° | 0.3° |
| N07 | C08 | C13 | C12 | 179.8° | 179.7° |
| C08 | N07 | C03 | H031 | 6.7° | 26.4° |
| C08 | N07 | C06 | H061 | 130.3° | 115.7° |
| N07 | C08 | C09 | H091 | 0.2° | 0.4° |
| C06 | N07 | C08 | C09 | 169.7° | 178.9° |
| C06 | N07 | C08 | C13 | 10.1° | 1.5° |
| N07 | C06 | C05 | N14 | 119.1° | 118.1° |
| N07 | C06 | C05 | H061 | 116.8° | 121.8° |
| N07 | C06 | N14 | H061 | 114.4° | 117.4° |
| N07 | C06 | C05 | S04 | 16.7° | 24.0° |
| N07 | C06 | N14 | C13 | 16.7° | 1.9° |
| C06 | N07 | C03 | H031 | 129.1° | 94.5° |
| N07 | C06 | C05 | H051 | 136.8° | 141.9° |
| N07 | C06 | C05 | H052 | 103.3° | 94.1° |
| N07 | C06 | N14 | H141 | 137.1° | 178.1° |
| C08 | C09 | C10 | H091 | 180.0° | 179.6° |
| C08 | C09 | C10 | C11 | 0.1° | 0.5° |
| C09 | C08 | C13 | N14 | 179.5° | 180.0° |
| C09 | C08 | C13 | C12 | 0.0° | 0.0° |
| C08 | C09 | C10 | H101 | 179.9° | 179.8° |
| C10 | C09 | C08 | C13 | 0.1° | 0.3° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.2° | 0.3° |
| C09 | C10 | C11 | H111 | 179.8° | 179.7° |
| C08 | C13 | N14 | C06 | 10.6° | 1.0° |
| C08 | C13 | N14 | C12 | 179.4° | 180.0° |
| C08 | C13 | C12 | C11 | 0.1° | 0.2° |
| C08 | C13 | C12 | H121 | 179.9° | 179.9° |
| C13 | C08 | C09 | H091 | 179.9° | 179.9° |
| C08 | C13 | N14 | H141 | 131.1° | 179.0° |
| C05 | C06 | N14 | H061 | 123.5° | 120.1° |
| C06 | C05 | S04 | H051 | 120.1° | 118.0° |
| C06 | C05 | S04 | H052 | 120.1° | 118.0° |
| C05 | C06 | N14 | C13 | 105.4° | 124.4° |
| C06 | C05 | H051 | H052 | 119.8° | 124.0° |
| C05 | C06 | N14 | H141 | 15.1° | 55.6° |
| N14 | C06 | C05 | S04 | 135.8° | 142.1° |
| C06 | N14 | C13 | H141 | 120.5° | 180.0° |
| C06 | N14 | C13 | C12 | 168.7° | 179.0° |
| N14 | C06 | C05 | H051 | 104.1° | 99.9° |
| N14 | C06 | C05 | H052 | 15.8° | 24.1° |
| C05 | S04 | C03 | H031 | 120.8° | 85.0° |
| S04 | C05 | H051 | H052 | 119.8° | 124.0° |
| S04 | C05 | C06 | H061 | 100.1° | 97.8° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.7° | 180.0° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| N14 | C13 | C12 | C11 | 179.4° | 179.8° |
| N14 | C13 | C12 | H121 | 0.6° | 0.1° |
| C13 | N14 | C06 | H061 | 131.1° | 115.5° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 179.8° | 179.9° |
| C12 | C13 | N14 | H141 | 48.2° | 1.0° |
| C12 | C11 | C10 | H101 | 179.8° | 180.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.2° |
| H111 | C11 | C12 | H121 | 0.2° | 0.0° |
| H022 | C02 | C03 | H031 | 61.3° | 56.8° |
| H022 | C02 | S01 | H011 | 59.2° | 60.0° |
| H021 | C02 | C03 | H031 | 179.8° | 63.1° |
| H021 | C02 | S01 | H011 | 59.2° | 60.0° |
| H051 | C05 | C06 | H061 | 20.0° | 20.1° |
| H052 | C05 | C06 | H061 | 139.8° | 144.1° |
| H061 | C06 | N14 | H141 | 108.4° | 64.5° |
