# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:33:10 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 4QO  4QO  2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide  ligand  54  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4QO
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 4QO  C18  C   CR16  0  -0.311  -2.3224   1.7142   0.1194
 4QO  C17  C   CR6   0   0.399  -1.5932   0.5241   0.0827
 4QO  C19  C   CR16  0  -0.199  -3.7005   1.6877  -0.0122
 4QO  C11  C   CH3   0  -0.671   3.1148   3.1696   0.6908
 4QO  C12  C   CH3   0  -0.643   3.2569   2.2692  -1.6447
 4QO  C1   C   CR16  0  -0.367   4.4247  -0.2736  -0.3476
 4QO  C2   C   CR6   0   0.130   4.3641   1.0187   0.1692
 4QO  C3   C   CR16  0  -0.341   5.4308   1.4743   0.9373
 4QO  C4   C   CR16  0  -0.215   6.5202   0.6487   1.1811
 4QO  C5   C   CR16  0  -0.330   6.5639  -0.6354   0.6648
 4QO  C6   C   CR6   0   0.122   5.5155  -1.1138  -0.1242
 4QO  C7   C   C     0   0.103   5.5561  -2.4790  -0.6985
 4QO  C8   C   CH3   0  -0.733   6.3237  -3.5252   0.0582
 4QO  C9   C   C2    0  -0.581   4.9464  -2.7725  -1.8492
 4QO  C10  C   CT    0   0.075   3.1571   1.8984  -0.1584
 4QO  C14  C   C     0   0.749   0.6962   1.4092  -0.1813
 4QO  O1   O   O     0  -0.511   0.3586   2.4185  -0.7778
 4QO  N2   N   NH1   0  -0.790  -0.2139   0.4672   0.2584
 4QO  C22  C   CR16  0  -0.368  -2.2785  -0.6785  -0.0856
 4QO  C21  C   CR6   0  -0.000  -3.6609  -0.7127  -0.1873
 4QO  C23  C   C     0   0.492  -4.3426  -2.0226  -0.4645
 4QO  O2   O   O     0  -0.480  -4.2655  -2.4950  -1.5908
 4QO  N3   N   NT    0  -0.421  -4.9923  -2.6029   0.5541
 4QO  C26  C   CH3   0  -0.523  -5.7472  -3.8213   0.3504
 4QO  C27  C   CH3   0  -0.520  -5.0548  -2.0679   1.8968
 4QO  C20  C   CR6   0  -0.079  -4.3653   0.4821  -0.1606
 4QO  CL1  CL  CL    0  -0.120  -6.0939   0.4674  -0.2926
 4QO  N1   N   NH1   0  -0.706   1.9757   1.0717   0.1109
 4QO  H1   H   HCR6  0   0.280  -1.8321   2.6632   0.2679
 4QO  H2   H   HCR6  0   0.283  -4.2570   2.6146   0.0178
 4QO  H3   H   HCH3  0   0.233   3.9743   3.8115   0.4965
 4QO  H4   H   HCH3  0   0.254   2.2208   3.7433   0.4550
 4QO  H5   H   HCH3  0   0.235   3.0981   2.9353   1.7561
 4QO  H6   H   HCH3  0   0.234   3.1839   1.3832  -2.2755
 4QO  H7   H   HCH3  0   0.246   2.4808   2.9704  -1.9402
 4QO  H8   H   HCH3  0   0.234   4.2241   2.7351  -1.8354
 4QO  H10  H   HCR6  0   0.256   5.4236   2.4679   1.3632
 4QO  H11  H   HCR6  0   0.257   7.3415   1.0121   1.7853
 4QO  H12  H   HCR6  0   0.253   7.4244  -1.2583   0.8715
 4QO  H13  H   HCH3  0   0.242   6.0124  -3.5700   1.1034
 4QO  H14  H   HCH3  0   0.249   6.1814  -4.5099  -0.3844
 4QO  H15  H   HCH3  0   0.245   7.3960  -3.3180   0.0554
 4QO  H16  H   H     0   0.239   4.4249  -2.0301  -2.4393
 4QO  H17  H   H     0   0.242   4.9635  -3.7784  -2.2485
 4QO  H18  H   HNH1  0   0.408   0.1482  -0.4388   0.5139
 4QO  H19  H   HCR6  0   0.281  -1.7215  -1.6075  -0.1244
 4QO  H20  H   HCH3  0   0.246  -5.3236  -4.6351   0.9412
 4QO  H21  H   HCH3  0   0.245  -6.7817  -3.6733   0.6649
 4QO  H22  H   HCH3  0   0.261  -5.7376  -4.1070  -0.6959
 4QO  H23  H   HCH3  0   0.265  -4.3332  -1.2708   2.0460
 4QO  H24  H   HCH3  0   0.245  -6.0523  -1.6835   2.1166
 4QO  H25  H   HCH3  0   0.253  -4.8289  -2.8591   2.6125
 4QO  H26  H   HNH1  0   0.399   2.1106   0.3441   0.7962
 4QO  H9   H   HCR6  0   0.253   3.5881  -0.6503  -0.9240

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 4QO  CL1  C20  single    1.734  0.020  1.734
 4QO  C27  N3   single    1.447  0.020  1.447
 4QO  C26  N3   single    1.448  0.020  1.448
 4QO  N3   C23  single    1.340  0.020  1.340
 4QO  C20  C19  aromatic  1.385  0.020  1.385
 4QO  C20  C21  aromatic  1.387  0.020  1.387
 4QO  C19  C18  aromatic  1.385  0.020  1.385
 4QO  C23  C21  single    1.502  0.020  1.502
 4QO  C23  O2   double    1.224  0.020  1.224
 4QO  C21  C22  aromatic  1.387  0.020  1.387
 4QO  C18  C17  aromatic  1.396  0.020  1.396
 4QO  C22  C17  aromatic  1.394  0.020  1.394
 4QO  C17  N2   single    1.392  0.020  1.392
 4QO  N2   C14  single    1.382  0.020  1.382
 4QO  O1   C14  double    1.220  0.020  1.220
 4QO  C14  N1   single    1.355  0.020  1.355
 4QO  C8   C7   single    1.502  0.020  1.502
 4QO  C9   C7   double    1.335  0.020  1.335
 4QO  C7   C6   single    1.482  0.020  1.482
 4QO  N1   C10  single    1.467  0.020  1.467
 4QO  C6   C1   aromatic  1.395  0.020  1.395
 4QO  C6   C5   aromatic  1.397  0.020  1.397
 4QO  C1   C2   aromatic  1.393  0.020  1.393
 4QO  C5   C4   aromatic  1.385  0.020  1.385
 4QO  C2   C10  single    1.529  0.020  1.529
 4QO  C2   C3   aromatic  1.391  0.020  1.391
 4QO  C10  C12  single    1.535  0.020  1.535
 4QO  C10  C11  single    1.529  0.020  1.529
 4QO  C4   C3   aromatic  1.389  0.020  1.389
 4QO  C18  H1   single    0.930  0.020  1.080
 4QO  C19  H2   single    0.930  0.020  1.080
 4QO  C11  H3   single    0.970  0.020  1.090
 4QO  C11  H4   single    0.970  0.020  1.090
 4QO  C11  H5   single    0.970  0.020  1.090
 4QO  C12  H6   single    0.970  0.020  1.090
 4QO  C12  H7   single    0.970  0.020  1.090
 4QO  C12  H8   single    0.970  0.020  1.090
 4QO  C1   H9   single    0.930  0.020  1.080
 4QO  C3   H10  single    0.930  0.020  1.080
 4QO  C4   H11  single    0.930  0.020  1.080
 4QO  C5   H12  single    0.930  0.020  1.080
 4QO  C8   H13  single    0.970  0.020  1.090
 4QO  C8   H14  single    0.970  0.020  1.090
 4QO  C8   H15  single    0.970  0.020  1.090
 4QO  C9   H16  single    0.930  0.020  1.080
 4QO  C9   H17  single    0.930  0.020  1.080
 4QO  N2   H18  single    0.860  0.020  1.020
 4QO  C22  H19  single    0.930  0.020  1.080
 4QO  C26  H20  single    0.970  0.020  1.090
 4QO  C26  H21  single    0.970  0.020  1.090
 4QO  C26  H22  single    0.970  0.020  1.090
 4QO  C27  H23  single    0.970  0.020  1.090
 4QO  C27  H24  single    0.970  0.020  1.090
 4QO  C27  H25  single    0.970  0.020  1.090
 4QO  N1   H26  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 4QO  H1   C18  C19  118.85  3.000
 4QO  H1   C18  C17  121.07  3.000
 4QO  C19  C18  C17  120.07  3.000
 4QO  C22  C17  N2   117.84  3.000
 4QO  N2   C17  C18  123.32  3.000
 4QO  C22  C17  C18  118.79  3.000
 4QO  H2   C19  C20  120.14  3.000
 4QO  H2   C19  C18  119.54  3.000
 4QO  C20  C19  C18  120.31  3.000
 4QO  H5   C11  H4   108.20  3.000
 4QO  H5   C11  H3   108.21  3.000
 4QO  H4   C11  H3   107.38  3.000
 4QO  H5   C11  C10  111.35  3.000
 4QO  H4   C11  C10  109.92  3.000
 4QO  H3   C11  C10  111.63  3.000
 4QO  H8   C12  H7   108.07  3.000
 4QO  H8   C12  H6   107.79  3.000
 4QO  H7   C12  H6   108.62  3.000
 4QO  H8   C12  C10  109.28  3.000
 4QO  H7   C12  C10  111.88  3.000
 4QO  H6   C12  C10  111.07  3.000
 4QO  H9   C1   C6   118.66  3.000
 4QO  H9   C1   C2   119.09  3.000
 4QO  C6   C1   C2   122.23  3.000
 4QO  C10  C2   C3   122.35  3.000
 4QO  C3   C2   C1   118.37  3.000
 4QO  C10  C2   C1   119.25  3.000
 4QO  H10  C3   C4   118.85  3.000
 4QO  H10  C3   C2   120.89  3.000
 4QO  C4   C3   C2   120.26  3.000
 4QO  H11  C4   C5   119.71  3.000
 4QO  H11  C4   C3   119.58  3.000
 4QO  C5   C4   C3   120.71  3.000
 4QO  H12  C5   C6   120.51  3.000
 4QO  H12  C5   C4   119.18  3.000
 4QO  C6   C5   C4   120.30  3.000
 4QO  C7   C6   C5   120.93  3.000
 4QO  C5   C6   C1   118.12  3.000
 4QO  C7   C6   C1   120.95  3.000
 4QO  C9   C7   C8   120.96  3.000
 4QO  C9   C7   C6   121.61  3.000
 4QO  C8   C7   C6   117.42  3.000
 4QO  H15  C8   H14  107.39  3.000
 4QO  H15  C8   H13  106.88  3.000
 4QO  H14  C8   H13  108.35  3.000
 4QO  H15  C8   C7   111.61  3.000
 4QO  H14  C8   C7   111.00  3.000
 4QO  H13  C8   C7   111.42  3.000
 4QO  H17  C9   H16  116.36  3.000
 4QO  H17  C9   C7   121.00  3.000
 4QO  H16  C9   C7   122.63  3.000
 4QO  N1   C10  C2   105.80  3.000
 4QO  C2   C10  C12  107.16  3.000
 4QO  N1   C10  C12  111.48  3.000
 4QO  C12  C10  C11  109.79  3.000
 4QO  C2   C10  C11  112.40  3.000
 4QO  N1   C10  C11  110.13  3.000
 4QO  N1   C14  N2   112.55  3.000
 4QO  N1   C14  O1   124.94  3.000
 4QO  N2   C14  O1   122.50  3.000
 4QO  H18  N2   C14  117.17  3.000
 4QO  H18  N2   C17  115.12  3.000
 4QO  C14  N2   C17  125.79  3.000
 4QO  H19  C22  C21  119.25  3.000
 4QO  H19  C22  C17  119.41  3.000
 4QO  C21  C22  C17  121.34  3.000
 4QO  C20  C21  C23  121.60  3.000
 4QO  C23  C21  C22  119.17  3.000
 4QO  C20  C21  C22  118.93  3.000
 4QO  N3   C23  O2   124.25  3.000
 4QO  O2   C23  C21  118.54  3.000
 4QO  N3   C23  C21  117.21  3.000
 4QO  C27  N3   C26  114.79  3.000
 4QO  C26  N3   C23  120.68  3.000
 4QO  C27  N3   C23  124.48  3.000
 4QO  H22  C26  H21  108.79  3.000
 4QO  H22  C26  H20  108.81  3.000
 4QO  H21  C26  H20  108.25  3.000
 4QO  H22  C26  N3   110.66  3.000
 4QO  H21  C26  N3   109.85  3.000
 4QO  H20  C26  N3   110.43  3.000
 4QO  H25  C27  H24  108.22  3.000
 4QO  H25  C27  H23  107.75  3.000
 4QO  H24  C27  H23  108.74  3.000
 4QO  H25  C27  N3   109.38  3.000
 4QO  H24  C27  N3   110.90  3.000
 4QO  H23  C27  N3   111.74  3.000
 4QO  CL1  C20  C21  119.84  3.000
 4QO  C21  C20  C19  120.54  3.000
 4QO  CL1  C20  C19  119.62  3.000
 4QO  H26  N1   C14  116.91  3.000
 4QO  H26  N1   C10  115.06  3.000
 4QO  C14  N1   C10  125.49  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 4QO  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 4QO  CONST_02  C21  C22  C17  C18     0.00   0.0  0
 4QO  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 4QO  CONST_04  C20  C21  C22  C17     0.00   0.0  0
 4QO  CONST_05  C22  C21  C20  C19     0.00   0.0  0
 4QO  CONST_06  C22  C17  C18  C19     0.00   0.0  0
 4QO  CONST_07  C4   C5   C6   C1      0.00   0.0  0
 4QO  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 4QO  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 4QO  CONST_10  C5   C4   C3   C2      0.00   0.0  0
 4QO  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 4QO  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 4QO  CONST_13  CL1  C20  C19  C18   180.00   0.0  0
 4QO  CONST_14  C23  C21  C22  C17   180.00   0.0  0
 4QO  CONST_15  C23  C21  C20  C19   180.00   0.0  0
 4QO  CONST_16  N2   C17  C18  C19   180.00   0.0  0
 4QO  CONST_17  C7   C6   C1   C2    180.00   0.0  0
 4QO  CONST_18  C7   C6   C5   C4    180.00   0.0  0
 4QO  CONST_19  C10  C2   C3   C4    180.00   0.0  0
 4QO  CONST_20  C10  C2   C1   C6    180.00   0.0  0
 4QO  CONST_21  C21  C22  C17  N2    180.00   0.0  0
 4QO  CONST_22  CL1  C20  C21  C22   180.00   0.0  0
 4QO  CONST_23  H19  C22  C17  C18   180.00   0.0  0
 4QO  CONST_24  H2   C19  C18  C17   180.00   0.0  0
 4QO  CONST_25  H12  C5   C6   C1    180.00   0.0  0
 4QO  CONST_26  H10  C3   C2   C1    180.00   0.0  0
 4QO  CONST_27  H11  C4   C3   C2    180.00   0.0  0
 4QO  CONST_28  H9   C1   C2   C3    180.00   0.0  0
 4QO  CONST_29  H1   C18  C17  C22   180.00   0.0  0
 4QO  CONST_33  O1   C14  N2   C17     0.00   0.0  0
 4QO  CONST_34  C27  N3   C23  C21     0.00   0.0  0
 4QO  CONST_35  C26  N3   C23  C21   180.00   0.0  0
 4QO  CONST_36  N1   C14  N2   C17   180.00   0.0  0
 4QO  CONST_37  O1   C14  N1   C10     0.00   0.0  0
 4QO  CONST_38  C27  N3   C23  O2    180.00   0.0  0
 4QO  CONST_39  C26  N3   C23  O2      0.00   0.0  0
 4QO  CONST_40  N2   C14  N1   C10   180.00   0.0  0
 4QO  CONST_41  H26  N1   C14  O1    180.00   0.0  0
 4QO  Var_01    C1   C2   C10  C11   169.07  30.0  2
 4QO  Var_02    C8   C7   C6   C1   -150.57  30.0  2
 4QO  Var_03    N3   C23  C21  C22   106.10  30.0  2
 4QO  Var_04    C14  N1   C10  C2   -172.48  30.0  2
 4QO  Var_05    H16  C9   C7   C6      2.28   0.0  2
 4QO  Var_06    H6   C12  C10  C2     63.57  30.0  3
 4QO  Var_07    H3   C11  C10  C2     63.32  30.0  3
 4QO  Var_08    H13  C8   C7   C6     51.96  30.0  3
 4QO  Var_09    H23  C27  N3   C23   -13.21  30.0  3
 4QO  Var_10    H20  C26  N3   C23   117.18  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 4QO  plan-1  C1   0.020
 4QO  plan-1  C2   0.020
 4QO  plan-1  C3   0.020
 4QO  plan-1  C4   0.020
 4QO  plan-1  C5   0.020
 4QO  plan-1  C6   0.020
 4QO  plan-1  C7   0.020
 4QO  plan-1  C10  0.020
 4QO  plan-1  H10  0.020
 4QO  plan-1  H11  0.020
 4QO  plan-1  H12  0.020
 4QO  plan-1  H9   0.020
 4QO  plan-2  C6   0.020
 4QO  plan-2  C7   0.020
 4QO  plan-2  C8   0.020
 4QO  plan-2  C9   0.020
 4QO  plan-2  H16  0.020
 4QO  plan-2  H17  0.020
 4QO  plan-3  C18  0.020
 4QO  plan-3  C17  0.020
 4QO  plan-3  C19  0.020
 4QO  plan-3  N2   0.020
 4QO  plan-3  C22  0.020
 4QO  plan-3  C21  0.020
 4QO  plan-3  C23  0.020
 4QO  plan-3  C20  0.020
 4QO  plan-3  CL1  0.020
 4QO  plan-3  H1   0.020
 4QO  plan-3  H2   0.020
 4QO  plan-3  H19  0.020
 4QO  plan-4  C17  0.020
 4QO  plan-4  C10  0.020
 4QO  plan-4  C14  0.020
 4QO  plan-4  O1   0.020
 4QO  plan-4  N2   0.020
 4QO  plan-4  N1   0.020
 4QO  plan-4  H18  0.020
 4QO  plan-4  H26  0.020
 4QO  plan-5  C21  0.020
 4QO  plan-5  C23  0.020
 4QO  plan-5  O2   0.020
 4QO  plan-5  N3   0.020
 4QO  plan-5  C26  0.020
 4QO  plan-5  C27  0.020

