# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 14:47:51 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
#
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
 RQ3  RQ3  '2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid'  ligand  48  25  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQ3
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
 RQ3  C1    C  C     0   0.557   0.5226   0.6213  -5.7183
 RQ3  O2    O  OH1   0  -0.589   1.7178   0.8548  -6.2405
 RQ3  O3    O  O     0  -0.431  -0.4364   1.3222  -5.9085
 RQ3  C4    C  CT    0   0.081   0.5144  -0.6604  -4.8817
 RQ3  C5    C  CH3   0  -0.698   1.6067  -0.6285  -3.8157
 RQ3  C6    C  CH3   0  -0.654   0.7178  -1.8565  -5.8125
 RQ3  O7    O  O2    0  -0.507  -0.7931  -0.8223  -4.3411
 RQ3  C8    C  CR6   0   0.326  -1.0733  -0.4264  -3.0662
 RQ3  C9    C  CR16  0  -0.305  -1.3161  -1.4134  -2.1179
 RQ3  C10   C  CR16  0  -0.289  -1.6597  -1.0645  -0.8209
 RQ3  C11   C  CR6   0   0.141  -1.7547   0.2703  -0.4405
 RQ3  C12   C  CR16  0  -0.314  -1.1776   0.9121  -2.7033
 RQ3  C13   C  CR16  0  -0.297  -1.5088   1.2475  -1.3981
 RQ3  C14   C  CH2   0  -0.694  -2.0924   0.6374   0.9743
 RQ3  C15   C  C     0   0.555  -0.8468   0.7426   1.8408
 RQ3  O16   O  O     0  -0.458   0.2009   1.1821   1.4059
 RQ3  N17   N  NH1   0  -0.748  -1.0335   0.3321   3.1191
 RQ3  C18   C  CR6   0   0.408  -0.1327   0.3121   4.1911
 RQ3  C19   C  CR16  0  -0.421  -0.5632  -0.3463   5.3465
 RQ3  C20   C  CR6   0   0.128   0.2395  -0.4115   6.4745
 RQ3  C21   C  CR16  0  -0.372   1.4989   0.1853   6.4365
 RQ3  C22   C  CR16  0  -0.380   1.1262   0.9063   4.1702
 RQ3  C23   C  CR6   0   0.127   1.9458   0.8400   5.2965
 RQ3  C24   C  CH3   0  -0.724  -0.2506  -1.0862   7.7227
 RQ3  C25   C  CH3   0  -0.724   3.3097   1.4677   5.2546
 RQ3  HO2   H  HOH1  0   0.486   1.6936   1.6561  -6.7855
 RQ3  H51   H  HCH3  0   0.256   1.5509   0.2515  -3.1757
 RQ3  H52   H  HCH3  0   0.257   1.5321  -1.5141  -3.1841
 RQ3  H53   H  HCH3  0   0.264   2.5882  -0.6403  -4.2852
 RQ3  H61   H  HCH3  0   0.250  -0.0673  -1.9123  -6.5675
 RQ3  H62   H  HCH3  0   0.243   1.6788  -1.8070  -6.3207
 RQ3  H63   H  HCH3  0   0.251   0.6964  -2.7748  -5.2250
 RQ3  H91   H  HCR6  0   0.261  -1.2409  -2.4559  -2.4011
 RQ3  H101  H  HCR6  0   0.253  -1.8503  -1.8466  -0.0952
 RQ3  H121  H  HCR6  0   0.268  -1.0181   1.6947  -3.4320
 RQ3  H131  H  HCR6  0   0.253  -1.5906   2.2937  -1.1293
 RQ3  H141  H  HCH2  0   0.282  -2.8044  -0.0738   1.3975
 RQ3  H142  H  HCH2  0   0.303  -2.5816   1.6159   1.0053
 RQ3  H171  H  HNH1  0   0.416  -1.9464  -0.0386   3.3346
 RQ3  H191  H  HCR6  0   0.258  -1.5422  -0.8148   5.3596
 RQ3  H211  H  HCR6  0   0.239   2.1387   0.1376   7.3107
 RQ3  H221  H  HCR6  0   0.268   1.4808   1.4214   3.2916
 RQ3  H241  H  HCH3  0   0.250  -0.7391  -0.3682   8.3847
 RQ3  H242  H  HCH3  0   0.244  -0.9771  -1.8670   7.5003
 RQ3  H243  H  HCH3  0   0.244   0.5691  -1.5348   8.2829
 RQ3  H251  H  HCH3  0   0.247   3.9868   0.8925   4.6203
 RQ3  H252  H  HCH3  0   0.244   3.2700   2.4777   4.8454
 RQ3  H253  H  HCH3  0   0.243   3.7557   1.5243   6.2467

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
 RQ3  C1   O2    single    1.325  0.020  1.325
 RQ3  C1   O3    double    1.203  0.020  1.203
 RQ3  C1   C4    single    1.531  0.020  1.531
 RQ3  O2   HO2   single    0.850  0.020  0.980
 RQ3  C4   C5    single    1.527  0.020  1.527
 RQ3  C4   C6    single    1.529  0.020  1.529
 RQ3  C4   O7    single    1.424  0.020  1.424
 RQ3  C5   H51   single    0.970  0.020  1.090
 RQ3  C5   H52   single    0.970  0.020  1.090
 RQ3  C5   H53   single    0.970  0.020  1.090
 RQ3  C6   H61   single    0.970  0.020  1.090
 RQ3  C6   H62   single    0.970  0.020  1.090
 RQ3  C6   H63   single    0.970  0.020  1.090
 RQ3  O7   C8    single    1.364  0.020  1.364
 RQ3  C8   C9    aromatic  1.390  0.020  1.390
 RQ3  C8   C12   aromatic  1.391  0.020  1.391
 RQ3  C9   C10   aromatic  1.386  0.020  1.386
 RQ3  C9   H91   single    0.930  0.020  1.080
 RQ3  C10  C11   aromatic  1.391  0.020  1.391
 RQ3  C10  H101  single    0.930  0.020  1.080
 RQ3  C11  C13   aromatic  1.390  0.020  1.390
 RQ3  C11  C14   single    1.500  0.020  1.500
 RQ3  C12  C13   aromatic  1.388  0.020  1.388
 RQ3  C12  H121  single    0.930  0.020  1.080
 RQ3  C13  H131  single    0.930  0.020  1.080
 RQ3  C14  C15   single    1.521  0.020  1.521
 RQ3  C14  H141  single    0.970  0.020  1.090
 RQ3  C14  H142  single    0.970  0.020  1.090
 RQ3  C15  O16   double    1.217  0.020  1.217
 RQ3  C15  N17   single    1.356  0.020  1.356
 RQ3  N17  C18   single    1.400  0.020  1.400
 RQ3  N17  H171  single    0.860  0.020  1.020
 RQ3  C18  C19   aromatic  1.398  0.020  1.398
 RQ3  C18  C22   aromatic  1.392  0.020  1.392
 RQ3  C19  C20   aromatic  1.386  0.020  1.386
 RQ3  C19  H191  single    0.930  0.020  1.080
 RQ3  C20  C21   aromatic  1.394  0.020  1.394
 RQ3  C20  C24   single    1.501  0.020  1.501
 RQ3  C21  C23   aromatic  1.388  0.020  1.388
 RQ3  C21  H211  single    0.930  0.020  1.080
 RQ3  C22  C23   aromatic  1.395  0.020  1.395
 RQ3  C22  H221  single    0.930  0.020  1.080
 RQ3  C23  C25   single    1.502  0.020  1.502
 RQ3  C24  H241  single    0.970  0.020  1.090
 RQ3  C24  H242  single    0.970  0.020  1.090
 RQ3  C24  H243  single    0.970  0.020  1.090
 RQ3  C25  H251  single    0.970  0.020  1.090
 RQ3  C25  H252  single    0.970  0.020  1.090
 RQ3  C25  H253  single    0.970  0.020  1.090

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
 RQ3  C4    C1   O3    124.75  3.000
 RQ3  C4    C1   O2    111.58  3.000
 RQ3  O3    C1   O2    123.65  3.000
 RQ3  HO2   O2   C1    110.16  3.000
 RQ3  O7    C4   C6    105.32  3.000
 RQ3  O7    C4   C5    113.22  3.000
 RQ3  C6    C4   C5    110.25  3.000
 RQ3  O7    C4   C1    107.91  3.000
 RQ3  C6    C4   C1    108.76  3.000
 RQ3  C5    C4   C1    111.12  3.000
 RQ3  H53   C5   H52   107.64  3.000
 RQ3  H53   C5   H51   107.97  3.000
 RQ3  H52   C5   H51   108.19  3.000
 RQ3  H53   C5   C4    110.12  3.000
 RQ3  H52   C5   C4    109.79  3.000
 RQ3  H51   C5   C4    112.98  3.000
 RQ3  H63   C6   H62   107.90  3.000
 RQ3  H63   C6   H61   108.41  3.000
 RQ3  H62   C6   H61   108.34  3.000
 RQ3  H63   C6   C4    109.16  3.000
 RQ3  H62   C6   C4    111.47  3.000
 RQ3  H61   C6   C4    111.45  3.000
 RQ3  C8    O7   C4    120.69  3.000
 RQ3  C12   C8   C9    119.49  3.000
 RQ3  C12   C8   O7    122.59  3.000
 RQ3  C9    C8   O7    117.86  3.000
 RQ3  H91   C9   C10   120.28  3.000
 RQ3  H91   C9   C8    119.54  3.000
 RQ3  C10   C9   C8    120.18  3.000
 RQ3  H101  C10  C11   119.82  3.000
 RQ3  H101  C10  C9    119.23  3.000
 RQ3  C11   C10  C9    120.95  3.000
 RQ3  C14   C11  C13   121.16  3.000
 RQ3  C14   C11  C10   120.53  3.000
 RQ3  C13   C11  C10   118.30  3.000
 RQ3  H121  C12  C13   119.61  3.000
 RQ3  H121  C12  C8    120.65  3.000
 RQ3  C13   C12  C8    119.73  3.000
 RQ3  H131  C13  C12   119.00  3.000
 RQ3  H131  C13  C11   119.65  3.000
 RQ3  C12   C13  C11   121.35  3.000
 RQ3  H142  C14  H141  106.26  3.000
 RQ3  H142  C14  C15   106.74  3.000
 RQ3  H141  C14  C15   111.00  3.000
 RQ3  H142  C14  C11   110.25  3.000
 RQ3  H141  C14  C11   110.67  3.000
 RQ3  C15   C14  C11   111.71  3.000
 RQ3  N17   C15  O16   124.41  3.000
 RQ3  N17   C15  C14   113.79  3.000
 RQ3  O16   C15  C14   121.78  3.000
 RQ3  H171  N17  C18   114.42  3.000
 RQ3  H171  N17  C15   115.94  3.000
 RQ3  C18   N17  C15   129.62  3.000
 RQ3  C22   C18  C19   119.47  3.000
 RQ3  C22   C18  N17   124.33  3.000
 RQ3  C19   C18  N17   116.19  3.000
 RQ3  H191  C19  C20   119.49  3.000
 RQ3  H191  C19  C18   119.41  3.000
 RQ3  C20   C19  C18   121.10  3.000
 RQ3  C24   C20  C21   120.67  3.000
 RQ3  C24   C20  C19   120.58  3.000
 RQ3  C21   C20  C19   118.74  3.000
 RQ3  H211  C21  C23   119.52  3.000
 RQ3  H211  C21  C20   119.48  3.000
 RQ3  C23   C21  C20   121.00  3.000
 RQ3  H221  C22  C23   119.18  3.000
 RQ3  H221  C22  C18   120.89  3.000
 RQ3  C23   C22  C18   119.93  3.000
 RQ3  C25   C23  C22   119.42  3.000
 RQ3  C25   C23  C21   120.82  3.000
 RQ3  C22   C23  C21   119.76  3.000
 RQ3  H243  C24  H242  108.15  3.000
 RQ3  H243  C24  H241  107.19  3.000
 RQ3  H242  C24  H241  107.25  3.000
 RQ3  H243  C24  C20   111.53  3.000
 RQ3  H242  C24  C20   111.72  3.000
 RQ3  H241  C24  C20   110.77  3.000
 RQ3  H253  C25  H252  107.97  3.000
 RQ3  H253  C25  H251  107.61  3.000
 RQ3  H252  C25  H251  107.02  3.000
 RQ3  H253  C25  C23   111.60  3.000
 RQ3  H252  C25  C23   111.38  3.000
 RQ3  H251  C25  C23   111.05  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
 RQ3  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 RQ3  CONST_02  C11   C13  C12  C8      0.00   0.0  0
 RQ3  CONST_03  C13   C12  C8   C9      0.00   0.0  0
 RQ3  CONST_04  C13   C11  C10  C9      0.00   0.0  0
 RQ3  CONST_05  C12   C8   C9   C10     0.00   0.0  0
 RQ3  CONST_06  C12   C13  C11  C10     0.00   0.0  0
 RQ3  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 RQ3  CONST_08  C21   C23  C22  C18     0.00   0.0  0
 RQ3  CONST_09  C23   C22  C18  C19     0.00   0.0  0
 RQ3  CONST_10  C23   C21  C20  C19     0.00   0.0  0
 RQ3  CONST_11  C22   C18  C19  C20     0.00   0.0  0
 RQ3  CONST_12  C22   C23  C21  C20     0.00   0.0  0
 RQ3  CONST_13  C10   C9   C8   O7    180.00   0.0  0
 RQ3  CONST_14  C13   C12  C8   O7    180.00   0.0  0
 RQ3  CONST_15  C14   C11  C10  C9    180.00   0.0  0
 RQ3  CONST_16  C14   C11  C13  C12   180.00   0.0  0
 RQ3  CONST_17  C20   C19  C18  N17   180.00   0.0  0
 RQ3  CONST_18  C23   C22  C18  N17   180.00   0.0  0
 RQ3  CONST_19  C24   C20  C19  C18   180.00   0.0  0
 RQ3  CONST_20  C25   C23  C22  C18   180.00   0.0  0
 RQ3  CONST_21  C25   C23  C21  C20   180.00   0.0  0
 RQ3  CONST_22  C24   C20  C21  C23   180.00   0.0  0
 RQ3  CONST_23  H101  C10  C9   C8    180.00   0.0  0
 RQ3  CONST_24  H131  C13  C12  C8    180.00   0.0  0
 RQ3  CONST_25  H121  C12  C8   C9    180.00   0.0  0
 RQ3  CONST_26  H91   C9   C10  C11   180.00   0.0  0
 RQ3  CONST_27  H221  C22  C18  C19   180.00   0.0  0
 RQ3  CONST_28  H211  C21  C20  C19   180.00   0.0  0
 RQ3  CONST_29  H191  C19  C20  C21   180.00   0.0  0
 RQ3  CONST_30  C19   C18  N17  C15   180.00   0.0  0
 RQ3  CONST_31  C22   C18  N17  C15     0.00   0.0  0
 RQ3  CONST_32  H171  N17  C18  C19     0.00   0.0  0
 RQ3  CONST_33  C18   N17  C15  C14   180.00   0.0  0
 RQ3  CONST_34  C18   N17  C15  O16     0.00   0.0  0
 RQ3  CONST_35  HO2   O2   C1   O3      0.00   0.0  0
 RQ3  Var_01    C9    C8   O7   C4   -110.11  30.0  2
 RQ3  Var_02    C15   C14  C11  C10    88.45  30.0  2
 RQ3  Var_03    H241  C24  C20  C19   -91.63  30.0  2
 RQ3  Var_04    H251  C25  C23  C21   107.74  30.0  2
 RQ3  Var_05    O16   C15  C14  C11    36.20  30.0  3
 RQ3  Var_06    C5    C4   C1   O2     54.28  30.0  3
 RQ3  Var_07    H51   C5   C4   C1     54.75  30.0  3
 RQ3  Var_08    H61   C6   C4   C1    -59.35  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
 RQ3  plan-1  O7    0.020
 RQ3  plan-1  C8    0.020
 RQ3  plan-1  C9    0.020
 RQ3  plan-1  C10   0.020
 RQ3  plan-1  C11   0.020
 RQ3  plan-1  C12   0.020
 RQ3  plan-1  C13   0.020
 RQ3  plan-1  C14   0.020
 RQ3  plan-1  H91   0.020
 RQ3  plan-1  H101  0.020
 RQ3  plan-1  H121  0.020
 RQ3  plan-1  H131  0.020
 RQ3  plan-2  N17   0.020
 RQ3  plan-2  C18   0.020
 RQ3  plan-2  C19   0.020
 RQ3  plan-2  C20   0.020
 RQ3  plan-2  C21   0.020
 RQ3  plan-2  C22   0.020
 RQ3  plan-2  C23   0.020
 RQ3  plan-2  C24   0.020
 RQ3  plan-2  C25   0.020
 RQ3  plan-2  H191  0.020
 RQ3  plan-2  H211  0.020
 RQ3  plan-2  H221  0.020
 RQ3  plan-3  C14   0.020
 RQ3  plan-3  C15   0.020
 RQ3  plan-3  O16   0.020
 RQ3  plan-3  N17   0.020
 RQ3  plan-3  C18   0.020
 RQ3  plan-3  H171  0.020
 RQ3  plan-4  C1    0.020
 RQ3  plan-4  O2    0.020
 RQ3  plan-4  O3    0.020
 RQ3  plan-4  C4    0.020
 RQ3  plan-4  HO2   0.020

