A1EKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL23 | C07 | sing | 1.74Å | 1.79Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.31Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| N09 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| O25 | C24 | doub | 1.22Å | 1.18Å | |
| C06 | C03 | sing | 1.48Å | 1.40Å | |
| C06 | N11 | doub | 1.33Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.35Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | N12 | sing | 1.39Å | 1.44Å | |
| C03 | C04 | doub | 1.36Å | 1.40Å | Aromatic |
| C24 | C01 | sing | 1.47Å | 1.51Å | |
| C24 | N26 | sing | 1.35Å | 1.45Å | |
| C01 | S05 | sing | 1.76Å | 1.71Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.45Å | |
| C04 | S05 | sing | 1.71Å | 1.74Å | Aromatic |
| N26 | N27 | sing | 1.37Å | 1.20Å | |
| C22 | N20 | sing | 1.47Å | 1.44Å | |
| C13 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N27 | C28 | sing | 1.47Å | 1.39Å | |
| N27 | C32 | sing | 1.47Å | 1.40Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N20 | C19 | sing | 1.47Å | 1.45Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C17 | C19 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | O30 | sing | 1.43Å | 1.39Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | O30 | sing | 1.43Å | 1.38Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| 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 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL23 | C07 | C08 | 114.8° | 120.8° |
| CL23 | C07 | C06 | 126.9° | 120.8° |
| C07 | C08 | N09 | 119.8° | 119.3° |
| C08 | C07 | C06 | 118.3° | 118.4° |
| C07 | C08 | H081 | 120.1° | 120.4° |
| C08 | N09 | C10 | 120.3° | 121.0° |
| N09 | C08 | H081 | 120.1° | 120.3° |
| C07 | C06 | C03 | 127.5° | 120.5° |
| C07 | C06 | N11 | 118.2° | 119.0° |
| N09 | C10 | N11 | 122.0° | 121.8° |
| N09 | C10 | N12 | 117.2° | 119.1° |
| O25 | C24 | C01 | 125.4° | 120.0° |
| O25 | C24 | N26 | 131.5° | 120.0° |
| C03 | C06 | N11 | 114.3° | 120.5° |
| C06 | C03 | C02 | 125.6° | 122.9° |
| C06 | C03 | C04 | 119.9° | 122.9° |
| C06 | N11 | C10 | 121.4° | 120.6° |
| C03 | C02 | C01 | 113.7° | 113.6° |
| C02 | C03 | C04 | 114.4° | 114.2° |
| C03 | C02 | H021 | 123.2° | 123.1° |
| C02 | C01 | C24 | 134.8° | 125.1° |
| C02 | C01 | S05 | 109.9° | 109.8° |
| C01 | C02 | H021 | 123.2° | 123.2° |
| N11 | C10 | N12 | 120.8° | 119.1° |
| C10 | N12 | C13 | 124.1° | 120.0° |
| C10 | N12 | H121 | 118.0° | 120.0° |
| C03 | C04 | S05 | 108.2° | 110.6° |
| C03 | C04 | H041 | 125.9° | 124.7° |
| C01 | C24 | N26 | 103.1° | 120.0° |
| C24 | C01 | S05 | 115.2° | 125.1° |
| C24 | N26 | N27 | 131.0° | 120.0° |
| C24 | N26 | H261 | 114.5° | 120.0° |
| C01 | S05 | C04 | 93.7° | 91.8° |
| N12 | C13 | C18 | 115.6° | 120.1° |
| N12 | C13 | C14 | 124.3° | 120.1° |
| C13 | N12 | H121 | 118.0° | 120.0° |
| S05 | C04 | H041 | 125.9° | 124.7° |
| N26 | N27 | C28 | 104.2° | 111.0° |
| N26 | N27 | C32 | 105.9° | 111.0° |
| N27 | N26 | H261 | 114.5° | 120.0° |
| C22 | N20 | C19 | 109.2° | 111.0° |
| C22 | N20 | C21 | 108.2° | 111.0° |
| N20 | C22 | H221 | 109.5° | 109.5° |
| N20 | C22 | H223 | 109.5° | 109.5° |
| N20 | C22 | H222 | 109.5° | 109.4° |
| C18 | C13 | C14 | 120.0° | 119.8° |
| C13 | C18 | C17 | 121.6° | 119.9° |
| C13 | C18 | H181 | 119.2° | 120.0° |
| C13 | C14 | C15 | 118.8° | 120.0° |
| C13 | C14 | H141 | 120.6° | 120.0° |
| C28 | N27 | C32 | 111.9° | 110.7° |
| N27 | C28 | C29 | 115.6° | 109.3° |
| N27 | C28 | H282 | 107.9° | 109.5° |
| N27 | C28 | H281 | 107.9° | 109.5° |
| N27 | C32 | C31 | 117.9° | 109.2° |
| N27 | C32 | H322 | 107.3° | 109.5° |
| N27 | C32 | H321 | 107.3° | 109.6° |
| C18 | C17 | C19 | 118.0° | 119.9° |
| C18 | C17 | C16 | 118.9° | 120.1° |
| C17 | C18 | H181 | 119.2° | 120.1° |
| C28 | C29 | O30 | 113.0° | 109.3° |
| C29 | C28 | H282 | 107.9° | 109.5° |
| C29 | C28 | H281 | 107.9° | 109.5° |
| C28 | C29 | H292 | 108.6° | 109.5° |
| C28 | C29 | H291 | 108.6° | 109.5° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | H151 | 119.6° | 120.0° |
| C15 | C14 | H141 | 120.6° | 120.0° |
| C19 | N20 | C21 | 110.1° | 111.0° |
| N20 | C19 | C17 | 113.5° | 109.5° |
| N20 | C19 | H191 | 108.5° | 109.5° |
| N20 | C19 | H192 | 108.5° | 109.5° |
| N20 | C21 | H213 | 109.5° | 109.4° |
| N20 | C21 | H212 | 109.5° | 109.5° |
| N20 | C21 | H211 | 109.4° | 109.5° |
| C19 | C17 | C16 | 123.1° | 119.9° |
| C17 | C19 | H191 | 108.5° | 109.4° |
| C17 | C19 | H192 | 108.4° | 109.4° |
| C17 | C16 | C15 | 119.9° | 120.2° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C29 | O30 | C31 | 109.1° | 113.7° |
| O30 | C29 | H292 | 108.6° | 109.5° |
| O30 | C29 | H291 | 108.6° | 109.5° |
| C32 | C31 | O30 | 113.1° | 109.3° |
| C32 | C31 | H312 | 108.5° | 109.5° |
| C32 | C31 | H311 | 108.6° | 109.6° |
| C31 | C32 | H322 | 107.3° | 109.5° |
| C31 | C32 | H321 | 107.3° | 109.5° |
| C16 | C15 | H151 | 119.6° | 120.0° |
| C15 | C16 | H161 | 120.1° | 119.9° |
| O30 | C31 | H312 | 108.5° | 109.5° |
| O30 | C31 | H311 | 108.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.6° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H322 | C32 | H321 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL23 | C07 | C08 | C06 | 179.0° | 179.4° |
| CL23 | C07 | C08 | N09 | 178.5° | 179.8° |
| CL23 | C07 | C06 | C03 | 2.3° | 0.1° |
| CL23 | C07 | C06 | N11 | 177.9° | 179.9° |
| CL23 | C07 | C08 | H081 | 1.5° | 0.6° |
| C07 | C08 | N09 | H081 | 180.0° | 179.2° |
| C07 | C08 | N09 | C10 | 0.0° | 0.5° |
| C08 | C07 | C06 | C03 | 178.9° | 179.5° |
| C08 | C07 | C06 | N11 | 0.9° | 0.5° |
| N09 | C08 | C07 | C06 | 0.5° | 0.8° |
| C08 | N09 | C10 | N11 | 0.2° | 0.0° |
| C08 | N09 | C10 | N12 | 179.8° | 179.7° |
| C07 | C06 | C03 | N11 | 179.8° | 180.0° |
| C07 | C06 | C03 | C02 | 8.6° | 145.1° |
| C07 | C06 | N11 | C10 | 0.8° | 0.0° |
| C07 | C06 | C03 | C04 | 174.6° | 35.0° |
| C06 | C07 | C08 | H081 | 179.5° | 180.0° |
| N09 | C10 | N11 | C06 | 0.3° | 0.3° |
| N09 | C10 | N11 | N12 | 179.6° | 179.7° |
| N09 | C10 | N12 | C13 | 179.8° | 5.8° |
| N09 | C10 | N12 | H121 | 0.2° | 174.2° |
| C10 | N09 | C08 | H081 | 180.0° | 179.8° |
| O25 | C24 | C01 | C02 | 11.2° | 0.3° |
| O25 | C24 | C01 | N26 | 178.0° | 180.0° |
| O25 | C24 | C01 | S05 | 172.2° | 180.0° |
| O25 | C24 | N26 | N27 | 2.8° | 0.0° |
| O25 | C24 | N26 | H261 | 177.2° | 180.0° |
| C06 | C03 | C02 | C04 | 176.9° | 179.9° |
| C06 | C03 | C02 | C01 | 179.4° | 180.0° |
| C03 | C06 | N11 | C10 | 179.0° | 180.0° |
| C06 | C03 | C04 | S05 | 177.5° | 179.8° |
| C06 | C03 | C02 | H021 | 0.6° | 0.0° |
| C06 | C03 | C04 | H041 | 2.5° | 0.0° |
| N11 | C06 | C03 | C02 | 171.2° | 34.9° |
| C06 | N11 | C10 | N12 | 179.4° | 180.0° |
| N11 | C06 | C03 | C04 | 5.5° | 145.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C24 | 179.8° | 180.0° |
| C03 | C02 | C01 | S05 | 3.4° | 0.2° |
| C02 | C03 | C04 | S05 | 0.4° | 0.3° |
| C02 | C03 | C04 | H041 | 179.6° | 179.9° |
| C01 | C02 | C03 | C04 | 2.5° | 0.1° |
| C02 | C01 | C24 | S05 | 176.7° | 179.8° |
| C02 | C01 | C24 | N26 | 170.8° | 179.8° |
| C02 | C01 | S05 | C04 | 2.7° | 0.3° |
| N11 | C10 | N12 | C13 | 0.2° | 174.5° |
| N11 | C10 | N12 | H121 | 179.8° | 5.6° |
| C10 | N12 | C13 | H121 | 180.0° | 180.0° |
| C10 | N12 | C13 | C18 | 151.5° | 141.3° |
| C10 | N12 | C13 | C14 | 30.7° | 39.0° |
| C03 | C04 | S05 | C01 | 1.3° | 0.3° |
| C03 | C04 | S05 | H041 | 180.0° | 179.8° |
| C04 | C03 | C02 | H021 | 177.5° | 179.9° |
| C24 | C01 | S05 | C04 | 179.8° | 179.9° |
| C01 | C24 | N26 | N27 | 179.4° | 180.0° |
| C24 | C01 | C02 | H021 | 0.2° | 0.0° |
| C01 | C24 | N26 | H261 | 0.6° | 0.0° |
| N26 | C24 | C01 | S05 | 5.8° | 0.0° |
| C24 | N26 | N27 | H261 | 180.0° | 180.0° |
| C24 | N26 | N27 | C28 | 126.2° | 120.0° |
| C24 | N26 | N27 | C32 | 115.6° | 116.4° |
| S05 | C01 | C02 | H021 | 176.6° | 179.8° |
| C01 | S05 | C04 | H041 | 178.7° | 179.9° |
| N12 | C13 | C18 | C14 | 177.8° | 179.7° |
| N12 | C13 | C18 | C17 | 179.1° | 180.0° |
| N12 | C13 | C14 | C15 | 179.2° | 180.0° |
| N12 | C13 | C14 | H141 | 0.8° | 0.1° |
| N12 | C13 | C18 | H181 | 0.9° | 0.0° |
| N26 | N27 | C28 | C32 | 114.0° | 123.7° |
| N26 | N27 | C28 | C29 | 74.1° | 177.6° |
| N26 | N27 | C32 | C31 | 75.9° | 177.6° |
| N26 | N27 | C28 | H282 | 165.0° | 62.4° |
| N26 | N27 | C28 | H281 | 46.8° | 57.7° |
| N26 | N27 | C32 | H322 | 45.3° | 57.7° |
| N26 | N27 | C32 | H321 | 162.9° | 62.4° |
| C22 | N20 | C19 | C21 | 118.6° | 124.0° |
| C22 | N20 | C19 | C17 | 31.1° | 66.0° |
| C22 | N20 | C21 | H213 | 180.0° | 56.0° |
| C22 | N20 | C21 | H212 | 60.0° | 176.0° |
| C22 | N20 | C21 | H211 | 60.0° | 64.0° |
| N20 | C22 | H221 | H223 | 120.0° | 120.0° |
| N20 | C22 | H221 | H222 | 120.0° | 120.0° |
| N20 | C22 | H223 | H222 | 120.0° | 119.9° |
| C22 | N20 | C19 | H191 | 151.8° | 174.0° |
| C22 | N20 | C19 | H192 | 89.5° | 53.9° |
| C13 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 1.6° | 0.3° |
| C13 | C18 | C17 | C19 | 179.9° | 179.7° |
| C13 | C18 | C17 | C16 | 0.9° | 0.0° |
| C18 | C13 | N12 | H121 | 28.4° | 38.7° |
| C18 | C13 | C14 | H141 | 178.4° | 179.8° |
| C14 | C13 | C18 | C17 | 1.2° | 0.3° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.6° | 0.1° |
| C14 | C13 | N12 | H121 | 149.3° | 141.0° |
| C13 | C14 | C15 | H151 | 178.5° | 179.7° |
| C14 | C13 | C18 | H181 | 178.7° | 179.7° |
| N27 | C28 | C29 | H282 | 120.9° | 120.0° |
| N27 | C28 | C29 | H281 | 120.9° | 120.0° |
| N27 | C28 | C29 | O30 | 52.4° | 56.9° |
| C28 | N27 | C32 | C31 | 37.1° | 58.7° |
| N27 | C28 | H282 | H281 | 117.2° | 120.2° |
| N27 | C28 | C29 | H292 | 173.0° | 63.0° |
| N27 | C28 | C29 | H291 | 68.1° | 176.8° |
| C28 | N27 | C32 | H322 | 158.3° | 178.5° |
| C28 | N27 | C32 | H321 | 84.1° | 61.3° |
| C28 | N27 | N26 | H261 | 53.8° | 60.0° |
| C32 | N27 | C28 | C29 | 39.9° | 58.7° |
| N27 | C32 | C31 | H322 | 121.2° | 119.9° |
| N27 | C32 | C31 | H321 | 121.2° | 120.0° |
| N27 | C32 | C31 | O30 | 45.3° | 56.9° |
| C32 | N27 | C28 | H282 | 81.0° | 61.3° |
| C32 | N27 | C28 | H281 | 160.8° | 178.6° |
| N27 | C32 | C31 | H312 | 75.2° | 176.8° |
| N27 | C32 | C31 | H311 | 165.9° | 63.1° |
| N27 | C32 | H322 | H321 | 116.2° | 120.2° |
| C32 | N27 | N26 | H261 | 64.4° | 63.6° |
| C18 | C17 | C19 | N20 | 102.9° | 90.3° |
| C18 | C17 | C19 | C16 | 179.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.8° | 0.2° |
| C18 | C17 | C16 | H161 | 179.2° | 179.7° |
| C18 | C17 | C19 | H191 | 136.4° | 29.7° |
| C18 | C17 | C19 | H192 | 17.6° | 149.7° |
| C28 | C29 | O30 | H292 | 120.5° | 119.9° |
| C28 | C29 | O30 | H291 | 120.5° | 120.0° |
| C28 | C29 | O30 | C31 | 57.4° | 58.6° |
| C29 | C28 | H282 | H281 | 117.2° | 120.0° |
| C28 | C29 | H292 | H291 | 118.4° | 120.2° |
| C14 | C15 | C16 | C17 | 1.2° | 0.2° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | H161 | 178.8° | 179.7° |
| N20 | C19 | C17 | H191 | 120.6° | 120.0° |
| N20 | C19 | C17 | H192 | 120.6° | 120.0° |
| N20 | C19 | C17 | C16 | 78.0° | 90.0° |
| C19 | N20 | C21 | H213 | 60.7° | 180.0° |
| C19 | N20 | C21 | H212 | 59.3° | 60.0° |
| C19 | N20 | C21 | H211 | 179.3° | 60.0° |
| C19 | N20 | C22 | H221 | 180.0° | 60.0° |
| C19 | N20 | C22 | H223 | 60.0° | 180.0° |
| C19 | N20 | C22 | H222 | 60.0° | 60.0° |
| N20 | C19 | H191 | H192 | 118.2° | 120.1° |
| C21 | N20 | C19 | C17 | 87.5° | 170.0° |
| N20 | C21 | H213 | H212 | 120.0° | 120.0° |
| N20 | C21 | H213 | H211 | 120.0° | 120.0° |
| N20 | C21 | H212 | H211 | 120.0° | 120.0° |
| C21 | N20 | C22 | H221 | 60.1° | 176.1° |
| C21 | N20 | C22 | H223 | 59.9° | 56.0° |
| C21 | N20 | C22 | H222 | 179.9° | 63.9° |
| C21 | N20 | C19 | H191 | 33.1° | 50.1° |
| C21 | N20 | C19 | H192 | 151.9° | 70.0° |
| C19 | C17 | C16 | C15 | 179.9° | 180.0° |
| C19 | C17 | C16 | H161 | 0.2° | 0.0° |
| C19 | C17 | C18 | H181 | 0.0° | 0.3° |
| C17 | C19 | H191 | H192 | 118.2° | 120.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | H151 | 178.8° | 180.0° |
| C16 | C17 | C18 | H181 | 179.1° | 179.9° |
| C16 | C17 | C19 | H191 | 42.6° | 150.0° |
| C16 | C17 | C19 | H192 | 161.4° | 30.0° |
| C29 | O30 | C31 | C32 | 53.5° | 58.7° |
| O30 | C29 | C28 | H282 | 68.5° | 63.1° |
| O30 | C29 | C28 | H281 | 173.4° | 176.8° |
| O30 | C29 | H292 | H291 | 118.4° | 120.1° |
| C29 | O30 | C31 | H312 | 67.0° | 178.6° |
| C29 | O30 | C31 | H311 | 174.0° | 61.4° |
| C32 | C31 | O30 | H312 | 120.5° | 119.9° |
| C32 | C31 | O30 | H311 | 120.5° | 120.0° |
| C32 | C31 | H312 | H311 | 118.3° | 120.2° |
| C31 | C32 | H322 | H321 | 116.1° | 120.1° |
| C16 | C15 | C14 | H141 | 178.4° | 180.0° |
| C31 | O30 | C29 | H292 | 177.9° | 61.3° |
| C31 | O30 | C29 | H291 | 63.2° | 178.6° |
| O30 | C31 | H312 | H311 | 118.3° | 120.0° |
| O30 | C31 | C32 | H322 | 166.6° | 176.8° |
| O30 | C31 | C32 | H321 | 75.9° | 63.1° |
| H151 | C15 | C14 | H141 | 1.6° | 0.2° |
| H151 | C15 | C16 | H161 | 1.2° | 0.1° |
| H213 | C21 | H212 | H211 | 120.0° | 120.0° |
| H221 | C22 | H223 | H222 | 119.9° | 120.0° |
| H282 | C28 | C29 | H292 | 52.0° | 177.0° |
| H282 | C28 | C29 | H291 | 171.0° | 56.8° |
| H281 | C28 | C29 | H292 | 66.1° | 56.9° |
| H281 | C28 | C29 | H291 | 52.8° | 63.3° |
| H312 | C31 | C32 | H322 | 46.0° | 63.4° |
| H312 | C31 | C32 | H321 | 163.6° | 56.8° |
| H311 | C31 | C32 | H322 | 72.9° | 56.8° |
| H311 | C31 | C32 | H321 | 44.7° | 176.9° |
