A1E4N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C25 | doub | 1.22Å | 1.26Å | |
| O16 | S15 | doub | 1.42Å | 1.46Å | |
| O26 | C25 | sing | 1.35Å | 1.26Å | |
| C25 | C11 | sing | 1.47Å | 1.52Å | |
| N14 | S15 | sing | 1.66Å | 1.70Å | |
| N14 | C10 | sing | 1.39Å | 1.45Å | |
| S15 | C18 | sing | 1.76Å | 1.80Å | |
| S15 | O17 | doub | 1.42Å | 1.46Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C24 | sing | 1.48Å | 1.52Å | |
| C21 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C24 | sing | 1.50Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C09 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C28 | doub | 1.32Å | 1.32Å | |
| C31 | O30 | sing | 1.43Å | 1.40Å | |
| C13 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.53Å | |
| C28 | C29 | sing | 1.50Å | 1.53Å | |
| O30 | C29 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | CL08 | sing | 1.74Å | 1.78Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C25 | O26 | 119.6° | 120.0° |
| O27 | C25 | C11 | 121.1° | 120.0° |
| O16 | S15 | N14 | 110.2° | 106.4° |
| O16 | S15 | C18 | 113.1° | 106.4° |
| O16 | S15 | O17 | 107.7° | 123.1° |
| O26 | C25 | C11 | 119.3° | 120.0° |
| C25 | O26 | H1 | 109.5° | 117.0° |
| C25 | C11 | C10 | 120.8° | 120.1° |
| C25 | C11 | C12 | 119.7° | 120.1° |
| S15 | N14 | C10 | 116.4° | 120.0° |
| N14 | S15 | C18 | 107.2° | 107.2° |
| N14 | S15 | O17 | 113.0° | 106.4° |
| S15 | N14 | H141 | 107.7° | 120.0° |
| N14 | C10 | C11 | 120.8° | 120.2° |
| N14 | C10 | C09 | 118.5° | 120.1° |
| C10 | N14 | H141 | 107.7° | 120.0° |
| C18 | S15 | O17 | 105.6° | 106.4° |
| S15 | C18 | C23 | 120.7° | 119.8° |
| S15 | C18 | C19 | 117.2° | 119.9° |
| C22 | C23 | C18 | 118.4° | 120.2° |
| C23 | C22 | C21 | 120.0° | 119.8° |
| C23 | C22 | H221 | 120.0° | 120.1° |
| C22 | C23 | H231 | 120.8° | 119.9° |
| C23 | C18 | C19 | 122.1° | 120.3° |
| C18 | C23 | H231 | 120.8° | 119.9° |
| C22 | C21 | C24 | 118.8° | 120.2° |
| C22 | C21 | C20 | 121.1° | 119.7° |
| C21 | C22 | H221 | 120.0° | 120.1° |
| C18 | C19 | C20 | 119.3° | 120.1° |
| C18 | C19 | H191 | 120.4° | 120.0° |
| C10 | C11 | C12 | 119.5° | 119.8° |
| C11 | C10 | C09 | 120.7° | 119.7° |
| C11 | C12 | C13 | 119.8° | 120.2° |
| C11 | C12 | H121 | 120.1° | 119.9° |
| C10 | C09 | C07 | 119.7° | 119.8° |
| C10 | C09 | H091 | 120.1° | 120.1° |
| C12 | C13 | C07 | 120.4° | 120.3° |
| C12 | C13 | H131 | 119.8° | 119.9° |
| C13 | C12 | H121 | 120.1° | 119.9° |
| C24 | C21 | C20 | 120.1° | 120.1° |
| C21 | C24 | C32 | 117.2° | 118.9° |
| C21 | C24 | C28 | 120.8° | 118.8° |
| C21 | C20 | C19 | 119.1° | 119.9° |
| C21 | C20 | H201 | 120.4° | 120.1° |
| C19 | C20 | H201 | 120.5° | 120.0° |
| C20 | C19 | H191 | 120.3° | 119.9° |
| C24 | C32 | C31 | 110.5° | 109.6° |
| C32 | C24 | C28 | 121.2° | 122.3° |
| C24 | C32 | H321 | 109.2° | 109.4° |
| C24 | C32 | H322 | 109.2° | 109.5° |
| C32 | C31 | O30 | 108.7° | 108.4° |
| C32 | C31 | H312 | 109.7° | 109.8° |
| C32 | C31 | H311 | 109.7° | 109.6° |
| C31 | C32 | H321 | 109.2° | 109.4° |
| C31 | C32 | H322 | 109.2° | 109.5° |
| C09 | C07 | C13 | 119.9° | 120.2° |
| C09 | C07 | C06 | 119.9° | 119.9° |
| C07 | C09 | H091 | 120.2° | 120.1° |
| C24 | C28 | C29 | 119.2° | 122.7° |
| C24 | C28 | H281 | 120.4° | 118.7° |
| C31 | O30 | C29 | 110.1° | 113.2° |
| O30 | C31 | H312 | 109.7° | 109.6° |
| O30 | C31 | H311 | 109.7° | 109.7° |
| C13 | C07 | C06 | 120.2° | 119.9° |
| C07 | C13 | H131 | 119.8° | 119.8° |
| C07 | C06 | C05 | 120.7° | 120.1° |
| C07 | C06 | C01 | 119.6° | 120.1° |
| C28 | C29 | O30 | 111.4° | 110.0° |
| C29 | C28 | H281 | 120.4° | 118.6° |
| C28 | C29 | H292 | 109.0° | 109.4° |
| C28 | C29 | H291 | 109.0° | 109.4° |
| O30 | C29 | H292 | 109.0° | 109.4° |
| O30 | C29 | H291 | 109.0° | 109.3° |
| C05 | C06 | C01 | 119.6° | 119.8° |
| C06 | C05 | C04 | 120.3° | 119.9° |
| C06 | C05 | H051 | 119.8° | 120.1° |
| C06 | C01 | C02 | 119.9° | 119.8° |
| C06 | C01 | H011 | 120.0° | 120.1° |
| C05 | C04 | C03 | 119.8° | 120.1° |
| C05 | C04 | H041 | 120.1° | 119.9° |
| C04 | C05 | H051 | 119.8° | 120.1° |
| C01 | C02 | C03 | 120.5° | 120.1° |
| C02 | C01 | H011 | 120.1° | 120.1° |
| C01 | C02 | H021 | 119.7° | 119.9° |
| C04 | C03 | C02 | 119.8° | 120.2° |
| C04 | C03 | CL08 | 120.0° | 119.9° |
| C03 | C04 | H041 | 120.1° | 119.9° |
| C02 | C03 | CL08 | 120.2° | 119.9° |
| C03 | C02 | H021 | 119.8° | 119.9° |
| H292 | C29 | H291 | 109.5° | 109.4° |
| H312 | C31 | H311 | 109.5° | 109.7° |
| H321 | C32 | H322 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C25 | O26 | C11 | 177.7° | 180.0° |
| O27 | C25 | C11 | C10 | 13.4° | 0.0° |
| O27 | C25 | C11 | C12 | 167.3° | 179.9° |
| O27 | C25 | O26 | H1 | 0.0° | 0.0° |
| O16 | S15 | N14 | C18 | 123.5° | 113.6° |
| O16 | S15 | N14 | O17 | 120.6° | 132.9° |
| O16 | S15 | N14 | C10 | 164.8° | 53.1° |
| O16 | S15 | C18 | O17 | 117.6° | 132.9° |
| O16 | S15 | C18 | C23 | 53.1° | 23.6° |
| O16 | S15 | C18 | C19 | 128.0° | 156.5° |
| O16 | S15 | N14 | H141 | 43.8° | 126.9° |
| O26 | C25 | C11 | C10 | 164.2° | 180.0° |
| O26 | C25 | C11 | C12 | 15.0° | 0.0° |
| C25 | C11 | C10 | N14 | 0.3° | 0.3° |
| C25 | C11 | C10 | C12 | 179.3° | 180.0° |
| C25 | C11 | C10 | C09 | 179.2° | 180.0° |
| C25 | C11 | C12 | C13 | 179.4° | 180.0° |
| C25 | C11 | C12 | H121 | 0.6° | 0.1° |
| C11 | C25 | O26 | H1 | 177.7° | 180.0° |
| S15 | N14 | C10 | H141 | 121.0° | 180.0° |
| N14 | S15 | C18 | O17 | 120.7° | 113.5° |
| N14 | S15 | C18 | C23 | 68.6° | 90.0° |
| N14 | S15 | C18 | C19 | 110.3° | 90.0° |
| S15 | N14 | C10 | C11 | 117.8° | 144.6° |
| S15 | N14 | C10 | C09 | 61.8° | 35.8° |
| C10 | N14 | S15 | C18 | 41.3° | 60.5° |
| C10 | N14 | S15 | O17 | 74.6° | 174.0° |
| N14 | C10 | C11 | C09 | 179.5° | 179.7° |
| N14 | C10 | C11 | C12 | 179.6° | 179.7° |
| N14 | C10 | C09 | C07 | 179.5° | 179.7° |
| N14 | C10 | C09 | H091 | 0.5° | 0.3° |
| S15 | C18 | C23 | C22 | 179.5° | 179.7° |
| S15 | C18 | C23 | C19 | 178.9° | 180.0° |
| S15 | C18 | C19 | C20 | 179.6° | 180.0° |
| S15 | C18 | C19 | H191 | 0.4° | 0.0° |
| S15 | C18 | C23 | H231 | 0.5° | 0.0° |
| C18 | S15 | N14 | H141 | 79.8° | 119.5° |
| O17 | S15 | C18 | C23 | 170.7° | 156.5° |
| O17 | S15 | C18 | C19 | 10.4° | 23.6° |
| O17 | S15 | N14 | H141 | 164.3° | 6.0° |
| C22 | C23 | C18 | H231 | 180.0° | 179.7° |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 0.6° | 0.3° |
| C23 | C22 | C21 | C24 | 179.5° | 179.9° |
| C23 | C22 | C21 | C20 | 0.3° | 0.1° |
| C18 | C23 | C22 | C21 | 0.4° | 0.2° |
| C23 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C23 | C22 | H221 | 179.6° | 179.7° |
| C23 | C18 | C19 | H191 | 179.3° | 180.0° |
| C22 | C21 | C24 | C20 | 179.8° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C22 | C21 | C24 | C32 | 28.7° | 64.6° |
| C22 | C21 | C24 | C28 | 161.4° | 115.1° |
| C22 | C21 | C20 | H201 | 179.7° | 180.0° |
| C21 | C22 | C23 | H231 | 179.6° | 179.9° |
| C18 | C19 | C20 | C21 | 0.5° | 0.3° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | H201 | 179.5° | 180.0° |
| C19 | C18 | C23 | H231 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C09 | C07 | 0.9° | 0.1° |
| C11 | C10 | C09 | H091 | 179.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.9° | 179.9° |
| C11 | C10 | N14 | H141 | 3.2° | 35.4° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C07 | 0.6° | 0.1° |
| C11 | C12 | C13 | H131 | 179.5° | 180.0° |
| C10 | C09 | C07 | H091 | 180.0° | 179.9° |
| C10 | C09 | C07 | C13 | 1.6° | 0.0° |
| C10 | C09 | C07 | C06 | 179.9° | 180.0° |
| C09 | C10 | N14 | H141 | 177.2° | 144.2° |
| C12 | C13 | C07 | C09 | 1.4° | 0.0° |
| C12 | C13 | C07 | H131 | 180.0° | 180.0° |
| C12 | C13 | C07 | C06 | 179.7° | 179.9° |
| C24 | C21 | C20 | C19 | 179.5° | 179.8° |
| C21 | C24 | C32 | C28 | 169.8° | 179.7° |
| C21 | C24 | C32 | C31 | 172.0° | 163.4° |
| C21 | C24 | C28 | C29 | 177.7° | 179.6° |
| C24 | C21 | C20 | H201 | 0.5° | 0.1° |
| C24 | C21 | C22 | H221 | 0.5° | 0.1° |
| C21 | C24 | C28 | H281 | 2.3° | 0.3° |
| C21 | C24 | C32 | H321 | 51.9° | 76.6° |
| C21 | C24 | C32 | H322 | 67.8° | 43.3° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C20 | C21 | C24 | C32 | 151.1° | 115.2° |
| C20 | C21 | C24 | C28 | 18.8° | 65.1° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C20 | C19 | H191 | 179.5° | 179.7° |
| C24 | C32 | C31 | H321 | 120.2° | 120.0° |
| C24 | C32 | C31 | H322 | 120.1° | 120.1° |
| C24 | C32 | C31 | O30 | 47.8° | 48.1° |
| C32 | C24 | C28 | C29 | 8.2° | 0.7° |
| C32 | C24 | C28 | H281 | 171.8° | 179.4° |
| C24 | C32 | C31 | H312 | 72.1° | 167.8° |
| C24 | C32 | C31 | H311 | 167.7° | 71.6° |
| C24 | C32 | H321 | H322 | 119.5° | 119.9° |
| C31 | C32 | C24 | C28 | 18.1° | 16.9° |
| C32 | C31 | O30 | H312 | 119.9° | 119.8° |
| C32 | C31 | O30 | H311 | 119.9° | 119.7° |
| C32 | C31 | O30 | C29 | 70.9° | 68.6° |
| C32 | C31 | H312 | H311 | 120.4° | 120.5° |
| C31 | C32 | H321 | H322 | 119.6° | 119.9° |
| C09 | C07 | C13 | C06 | 178.2° | 180.0° |
| C09 | C07 | C06 | C05 | 8.5° | 180.0° |
| C09 | C07 | C06 | C01 | 170.9° | 0.5° |
| C09 | C07 | C13 | H131 | 178.6° | 180.0° |
| C24 | C28 | C29 | H281 | 180.0° | 180.0° |
| C24 | C28 | C29 | O30 | 27.3° | 15.7° |
| C24 | C28 | C29 | H292 | 147.5° | 104.5° |
| C24 | C28 | C29 | H291 | 93.0° | 135.7° |
| C28 | C24 | C32 | H321 | 138.3° | 103.1° |
| C28 | C24 | C32 | H322 | 102.0° | 137.0° |
| C31 | O30 | C29 | C28 | 59.4° | 50.3° |
| C31 | O30 | C29 | H292 | 179.7° | 69.9° |
| C31 | O30 | C29 | H291 | 60.9° | 170.4° |
| O30 | C31 | H312 | H311 | 120.4° | 120.5° |
| O30 | C31 | C32 | H321 | 167.9° | 71.9° |
| O30 | C31 | C32 | H322 | 72.4° | 168.2° |
| C13 | C07 | C06 | C05 | 173.3° | 0.0° |
| C13 | C07 | C06 | C01 | 7.4° | 179.5° |
| C13 | C07 | C09 | H091 | 178.4° | 180.0° |
| C07 | C13 | C12 | H121 | 179.4° | 179.9° |
| C07 | C06 | C05 | C01 | 179.4° | 179.5° |
| C07 | C06 | C05 | C04 | 179.5° | 180.0° |
| C07 | C06 | C01 | C02 | 179.8° | 180.0° |
| C06 | C07 | C13 | H131 | 0.3° | 0.0° |
| C07 | C06 | C01 | H011 | 0.1° | 0.3° |
| C07 | C06 | C05 | H051 | 0.5° | 0.2° |
| C06 | C07 | C09 | H091 | 0.1° | 0.0° |
| C28 | C29 | O30 | H292 | 120.3° | 120.2° |
| C28 | C29 | O30 | H291 | 120.3° | 120.1° |
| C28 | C29 | H292 | H291 | 119.1° | 119.8° |
| O30 | C29 | C28 | H281 | 152.7° | 164.4° |
| O30 | C29 | H292 | H291 | 119.1° | 119.6° |
| C29 | O30 | C31 | H312 | 49.0° | 171.6° |
| C29 | O30 | C31 | H311 | 169.2° | 51.1° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C01 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.2° |
| C05 | C06 | C01 | H011 | 179.5° | 179.8° |
| C06 | C05 | C04 | H041 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.2° | 0.5° |
| C06 | C01 | C02 | H011 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.6° | 0.2° |
| C06 | C01 | C02 | H021 | 179.4° | 179.7° |
| C01 | C06 | C05 | H051 | 179.8° | 179.7° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.1° |
| C05 | C04 | C03 | CL08 | 179.1° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.1° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | CL08 | 178.9° | 180.0° |
| C04 | C03 | C02 | CL08 | 179.4° | 179.9° |
| C04 | C03 | C02 | H021 | 179.5° | 180.0° |
| C03 | C04 | C05 | H051 | 179.9° | 180.0° |
| C03 | C02 | C01 | H011 | 179.3° | 180.0° |
| C02 | C03 | C04 | H041 | 179.8° | 179.9° |
| CL08 | C03 | C02 | H021 | 1.1° | 0.1° |
| CL08 | C03 | C04 | H041 | 0.8° | 0.0° |
| H131 | C13 | C12 | H121 | 0.5° | 0.1° |
| H201 | C20 | C19 | H191 | 0.5° | 0.0° |
| H221 | C22 | C23 | H231 | 0.4° | 0.0° |
| H281 | C28 | C29 | H292 | 32.5° | 75.5° |
| H281 | C28 | C29 | H291 | 87.0° | 44.3° |
| H011 | C01 | C02 | H021 | 0.6° | 0.0° |
| H041 | C04 | C05 | H051 | 0.0° | 0.1° |
| H312 | C31 | C32 | H321 | 48.1° | 47.8° |
| H312 | C31 | C32 | H322 | 167.8° | 72.1° |
| H311 | C31 | C32 | H321 | 72.2° | 168.4° |
| H311 | C31 | C32 | H322 | 47.5° | 48.4° |
