# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 06:46:57 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccccc1c2ccc(O[C@@H](Cc3ccccc3)C(O)=O)cc2
#
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
 RRG  RRG  '(2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid'  ligand  51  27  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RRG
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
 RRG  CAA  C  CH3   0  -0.646   4.8212   0.1559   2.6570
 RRG  CAZ  C  CH1   0  -0.347   4.3538   0.7552   1.3312
 RRG  CAB  C  CH3   0  -0.640   5.1109   2.0477   1.0209
 RRG  CAY  C  CR6   0   0.141   4.4809  -0.2326   0.1899
 RRG  CAM  C  CR16  0  -0.303   5.7504  -0.6954  -0.1612
 RRG  CAI  C  CR16  0  -0.250   5.9486  -1.5517  -1.2320
 RRG  CAH  C  CR16  0  -0.262   4.8617  -1.9633  -1.9915
 RRG  CAL  C  CR16  0  -0.283   3.5938  -1.5227  -1.6526
 RRG  CAX  C  CR6   0   0.010   3.3830  -0.6709  -0.5643
 RRG  CAW  C  CR6   0   0.013   1.9865  -0.2770  -0.2597
 RRG  CAQ  C  CR16  0  -0.283   1.2147   0.3912  -1.2024
 RRG  CAO  C  CR16  0  -0.361  -0.1140   0.7214  -0.9608
 RRG  CAP  C  CR16  0  -0.274   1.3804  -0.6157   0.9521
 RRG  CAN  C  CR16  0  -0.337   0.0595  -0.3011   1.2078
 RRG  CAV  C  CR6   0   0.388  -0.7000   0.3716   0.2508
 RRG  OAS  O  O2    0  -0.469  -1.9844   0.6220   0.5899
 RRG  CBA  C  CH1   0  -0.080  -2.8488   1.2065  -0.3428
 RRG  CAT  C  C     0   0.510  -2.5861   2.7039  -0.4274
 RRG  OAD  O  O     0  -0.417  -1.9435   3.3219   0.3781
 RRG  OAC  O  OH1   0  -0.588  -3.1807   3.2323  -1.4848
 RRG  CAR  C  CH2   0  -0.550  -4.2830   0.9467   0.1303
 RRG  CAU  C  CR6   0   0.138  -4.5757  -0.5254   0.2140
 RRG  CAJ  C  CR16  0  -0.296  -4.4209  -1.2212   1.4098
 RRG  CAF  C  CR16  0  -0.243  -4.6745  -2.5848   1.4739
 RRG  CAE  C  CR16  0  -0.270  -5.0807  -3.2735   0.3381
 RRG  CAG  C  CR16  0  -0.240  -5.2361  -2.5889  -0.8603
 RRG  CAK  C  CR16  0  -0.304  -4.9859  -1.2246  -0.9186
 RRG  H1   H  HCH3  0   0.230   4.2570  -0.7414   2.9151
 RRG  H2   H  HCH3  0   0.221   5.8778  -0.1158   2.6236
 RRG  H3   H  HCH3  0   0.231   4.6920   0.8757   3.4671
 RRG  H4   H  HCH1  0   0.245   3.3022   1.0229   1.4445
 RRG  H5   H  HCH3  0   0.220   6.1833   1.8740   0.9157
 RRG  H6   H  HCH3  0   0.230   4.7556   2.5043   0.0962
 RRG  H7   H  HCH3  0   0.229   4.9728   2.7711   1.8261
 RRG  H8   H  HCR6  0   0.248   6.6106  -0.3710   0.4133
 RRG  H9   H  HCR6  0   0.252   6.9475  -1.8905  -1.4752
 RRG  H10  H  HCR6  0   0.253   4.9985  -2.6268  -2.8355
 RRG  H11  H  HCR6  0   0.247   2.7400  -1.8541  -2.2314
 RRG  H12  H  HCR6  0   0.257   1.6535   0.6732  -2.1516
 RRG  H13  H  HCR6  0   0.275  -0.6562   1.2470  -1.7356
 RRG  H14  H  HCR6  0   0.256   1.9452  -1.1527   1.7044
 RRG  H15  H  HCR6  0   0.265  -0.3972  -0.5847   2.1477
 RRG  H16  H  HCH1  0   0.283  -2.7256   0.7619  -1.3383
 RRG  H17  H  HOH1  0   0.489  -3.0463   4.1925  -1.5061
 RRG  H18  H  HCH2  0   0.275  -4.4364   1.4237   1.1012
 RRG  H19  H  HCH2  0   0.281  -4.9671   1.4244  -0.5729
 RRG  H20  H  HCR6  0   0.246  -4.1036  -0.6928   2.3003
 RRG  H21  H  HCR6  0   0.255  -4.5533  -3.1105   2.4125
 RRG  H22  H  HCR6  0   0.255  -5.2778  -4.3366   0.3884
 RRG  H23  H  HCR6  0   0.255  -5.5569  -3.1154  -1.7500
 RRG  H24  H  HCR6  0   0.249  -5.1160  -0.6957  -1.8562

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
 RRG  CAE  CAF  aromatic  1.389  0.020  1.389
 RRG  CAE  CAG  aromatic  1.389  0.020  1.389
 RRG  CAF  CAJ  aromatic  1.388  0.020  1.388
 RRG  CAG  CAK  aromatic  1.388  0.020  1.388
 RRG  CAJ  CAU  aromatic  1.392  0.020  1.392
 RRG  CAK  CAU  aromatic  1.393  0.020  1.393
 RRG  CAU  CAR  single    1.503  0.020  1.503
 RRG  CAR  CBA  single    1.532  0.020  1.532
 RRG  OAD  CAT  double    1.202  0.020  1.202
 RRG  CAT  OAC  single    1.323  0.020  1.323
 RRG  CAT  CBA  single    1.523  0.020  1.523
 RRG  CBA  OAS  single    1.400  0.020  1.400
 RRG  CAN  CAP  aromatic  1.382  0.020  1.382
 RRG  CAN  CAV  aromatic  1.395  0.020  1.395
 RRG  OAS  CAV  single    1.352  0.020  1.352
 RRG  CAP  CAW  aromatic  1.397  0.020  1.397
 RRG  CAV  CAO  aromatic  1.391  0.020  1.391
 RRG  CAW  CAQ  aromatic  1.390  0.020  1.390
 RRG  CAW  CAX  single    1.483  0.020  1.483
 RRG  CAO  CAQ  aromatic  1.390  0.020  1.390
 RRG  CAB  CAZ  single    1.530  0.020  1.530
 RRG  CAL  CAX  aromatic  1.398  0.020  1.398
 RRG  CAL  CAH  aromatic  1.384  0.020  1.384
 RRG  CAX  CAY  aromatic  1.402  0.020  1.402
 RRG  CAH  CAI  aromatic  1.388  0.020  1.388
 RRG  CAY  CAZ  single    1.515  0.020  1.515
 RRG  CAY  CAM  aromatic  1.396  0.020  1.396
 RRG  CAZ  CAA  single    1.528  0.020  1.528
 RRG  CAI  CAM  aromatic  1.385  0.020  1.385
 RRG  CAA  H1   single    0.970  0.020  1.090
 RRG  CAA  H2   single    0.970  0.020  1.090
 RRG  CAA  H3   single    0.970  0.020  1.090
 RRG  CAZ  H4   single    0.970  0.020  1.090
 RRG  CAB  H5   single    0.970  0.020  1.090
 RRG  CAB  H6   single    0.970  0.020  1.090
 RRG  CAB  H7   single    0.970  0.020  1.090
 RRG  CAM  H8   single    0.930  0.020  1.080
 RRG  CAI  H9   single    0.930  0.020  1.080
 RRG  CAH  H10  single    0.930  0.020  1.080
 RRG  CAL  H11  single    0.930  0.020  1.080
 RRG  CAQ  H12  single    0.930  0.020  1.080
 RRG  CAO  H13  single    0.930  0.020  1.080
 RRG  CAP  H14  single    0.930  0.020  1.080
 RRG  CAN  H15  single    0.930  0.020  1.080
 RRG  CBA  H16  single    0.970  0.020  1.090
 RRG  OAC  H17  single    0.850  0.020  0.980
 RRG  CAR  H18  single    0.970  0.020  1.090
 RRG  CAR  H19  single    0.970  0.020  1.090
 RRG  CAJ  H20  single    0.930  0.020  1.080
 RRG  CAF  H21  single    0.930  0.020  1.080
 RRG  CAE  H22  single    0.930  0.020  1.080
 RRG  CAG  H23  single    0.930  0.020  1.080
 RRG  CAK  H24  single    0.930  0.020  1.080

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
 RRG  H3   CAA  H2   107.55  3.000
 RRG  H3   CAA  H1   107.79  3.000
 RRG  H2   CAA  H1   107.65  3.000
 RRG  H3   CAA  CAZ  110.43  3.000
 RRG  H2   CAA  CAZ  111.54  3.000
 RRG  H1   CAA  CAZ  111.69  3.000
 RRG  H4   CAZ  CAY  108.61  3.000
 RRG  H4   CAZ  CAB  106.91  3.000
 RRG  CAY  CAZ  CAB  110.89  3.000
 RRG  H4   CAZ  CAA  107.51  3.000
 RRG  CAY  CAZ  CAA  111.85  3.000
 RRG  CAB  CAZ  CAA  110.85  3.000
 RRG  H7   CAB  H6   107.87  3.000
 RRG  H7   CAB  H5   107.52  3.000
 RRG  H6   CAB  H5   107.76  3.000
 RRG  H7   CAB  CAZ  110.35  3.000
 RRG  H6   CAB  CAZ  111.37  3.000
 RRG  H5   CAB  CAZ  111.80  3.000
 RRG  CAX  CAY  CAM  118.24  3.000
 RRG  CAM  CAY  CAZ  118.81  3.000
 RRG  CAX  CAY  CAZ  122.91  3.000
 RRG  H8   CAM  CAI  118.76  3.000
 RRG  H8   CAM  CAY  119.28  3.000
 RRG  CAI  CAM  CAY  121.96  3.000
 RRG  H9   CAI  CAH  120.44  3.000
 RRG  H9   CAI  CAM  119.94  3.000
 RRG  CAH  CAI  CAM  119.61  3.000
 RRG  H10  CAH  CAL  120.12  3.000
 RRG  H10  CAH  CAI  120.63  3.000
 RRG  CAL  CAH  CAI  119.25  3.000
 RRG  H11  CAL  CAX  118.91  3.000
 RRG  H11  CAL  CAH  119.58  3.000
 RRG  CAX  CAL  CAH  121.51  3.000
 RRG  CAW  CAX  CAL  117.64  3.000
 RRG  CAL  CAX  CAY  119.41  3.000
 RRG  CAW  CAX  CAY  122.95  3.000
 RRG  CAP  CAW  CAQ  117.66  3.000
 RRG  CAQ  CAW  CAX  120.77  3.000
 RRG  CAP  CAW  CAX  121.50  3.000
 RRG  H12  CAQ  CAO  118.53  3.000
 RRG  H12  CAQ  CAW  119.65  3.000
 RRG  CAO  CAQ  CAW  121.81  3.000
 RRG  H13  CAO  CAV  122.35  3.000
 RRG  H13  CAO  CAQ  118.02  3.000
 RRG  CAV  CAO  CAQ  119.63  3.000
 RRG  H14  CAP  CAN  118.87  3.000
 RRG  H14  CAP  CAW  119.77  3.000
 RRG  CAN  CAP  CAW  121.35  3.000
 RRG  H15  CAN  CAV  119.49  3.000
 RRG  H15  CAN  CAP  120.28  3.000
 RRG  CAV  CAN  CAP  120.23  3.000
 RRG  OAS  CAV  CAN  115.77  3.000
 RRG  OAS  CAV  CAO  124.91  3.000
 RRG  CAN  CAV  CAO  119.32  3.000
 RRG  CBA  OAS  CAV  119.80  3.000
 RRG  H16  CBA  CAR  108.45  3.000
 RRG  H16  CBA  CAT  109.19  3.000
 RRG  CAR  CBA  CAT  110.20  3.000
 RRG  H16  CBA  OAS  111.48  3.000
 RRG  CAT  CBA  OAS  109.95  3.000
 RRG  CAR  CBA  OAS  107.55  3.000
 RRG  OAC  CAT  OAD  124.79  3.000
 RRG  OAC  CAT  CBA  111.08  3.000
 RRG  OAD  CAT  CBA  124.12  3.000
 RRG  H17  OAC  CAT  110.53  3.000
 RRG  H19  CAR  H18  107.07  3.000
 RRG  H19  CAR  CAU  110.03  3.000
 RRG  H18  CAR  CAU  110.53  3.000
 RRG  H19  CAR  CBA  108.27  3.000
 RRG  H18  CAR  CBA  109.37  3.000
 RRG  CAU  CAR  CBA  111.43  3.000
 RRG  CAK  CAU  CAJ  118.71  3.000
 RRG  CAK  CAU  CAR  120.24  3.000
 RRG  CAJ  CAU  CAR  121.04  3.000
 RRG  H20  CAJ  CAF  119.65  3.000
 RRG  H20  CAJ  CAU  119.67  3.000
 RRG  CAF  CAJ  CAU  120.68  3.000
 RRG  H21  CAF  CAE  120.06  3.000
 RRG  H21  CAF  CAJ  119.77  3.000
 RRG  CAE  CAF  CAJ  120.17  3.000
 RRG  H22  CAE  CAG  120.25  3.000
 RRG  H22  CAE  CAF  120.15  3.000
 RRG  CAG  CAE  CAF  119.59  3.000
 RRG  H23  CAG  CAK  119.79  3.000
 RRG  H23  CAG  CAE  120.17  3.000
 RRG  CAK  CAG  CAE  120.03  3.000
 RRG  H24  CAK  CAG  119.61  3.000
 RRG  H24  CAK  CAU  119.58  3.000
 RRG  CAG  CAK  CAU  120.81  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
 RRG  CONST_03  CAH  CAL  CAX  CAY    0.00   0.0  0
 RRG  CONST_04  CAH  CAI  CAM  CAY    0.00   0.0  0
 RRG  CONST_05  CAW  CAX  CAY  CAM  180.00   0.0  0
 RRG  CONST_06  CAL  CAX  CAY  CAM    0.00   0.0  0
 RRG  CONST_07  CAL  CAH  CAI  CAM    0.00   0.0  0
 RRG  CONST_08  CAX  CAL  CAH  CAI    0.00   0.0  0
 RRG  CONST_09  CAX  CAY  CAM  CAI    0.00   0.0  0
 RRG  CONST_10  CAW  CAX  CAL  CAH  180.00   0.0  0
 RRG  CONST_13  CAN  CAP  CAW  CAX  180.00   0.0  0
 RRG  CONST_14  CAO  CAQ  CAW  CAX  180.00   0.0  0
 RRG  CONST_15  CAV  CAN  CAP  CAW    0.00   0.0  0
 RRG  CONST_16  CAV  CAO  CAQ  CAW    0.00   0.0  0
 RRG  CONST_17  CAN  CAP  CAW  CAQ    0.00   0.0  0
 RRG  CONST_18  CAN  CAV  CAO  CAQ    0.00   0.0  0
 RRG  CONST_19  CAP  CAN  CAV  CAO    0.00   0.0  0
 RRG  CONST_20  CAP  CAW  CAQ  CAO    0.00   0.0  0
 RRG  CONST_21  CAE  CAF  CAJ  CAU    0.00   0.0  0
 RRG  CONST_22  CAE  CAG  CAK  CAU    0.00   0.0  0
 RRG  CONST_23  CAG  CAE  CAF  CAJ    0.00   0.0  0
 RRG  CONST_24  CAG  CAK  CAU  CAJ    0.00   0.0  0
 RRG  CONST_25  CAK  CAG  CAE  CAF    0.00   0.0  0
 RRG  CONST_26  CAK  CAU  CAJ  CAF    0.00   0.0  0
 RRG  CONST_27  CAW  CAX  CAY  CAZ    0.00   0.0  0
 RRG  CONST_28  CAL  CAX  CAY  CAZ  180.00   0.0  0
 RRG  CONST_29  CAI  CAM  CAY  CAZ  180.00   0.0  0
 RRG  CONST_30  OAS  CAV  CAO  CAQ  180.00   0.0  0
 RRG  CONST_31  OAS  CAV  CAN  CAP  180.00   0.0  0
 RRG  CONST_32  CAF  CAJ  CAU  CAR  180.00   0.0  0
 RRG  CONST_33  CAG  CAK  CAU  CAR  180.00   0.0  0
 RRG  CONST_34  H11  CAL  CAX  CAY  180.00   0.0  0
 RRG  CONST_35  H9   CAI  CAM  CAY  180.00   0.0  0
 RRG  CONST_36  H10  CAH  CAI  CAM  180.00   0.0  0
 RRG  CONST_37  H8   CAM  CAI  CAH  180.00   0.0  0
 RRG  CONST_38  H14  CAP  CAW  CAX    0.00   0.0  0
 RRG  CONST_39  H12  CAQ  CAW  CAX    0.00   0.0  0
 RRG  CONST_40  H15  CAN  CAP  CAW  180.00   0.0  0
 RRG  CONST_41  H13  CAO  CAQ  CAW  180.00   0.0  0
 RRG  CONST_42  H21  CAF  CAJ  CAU  180.00   0.0  0
 RRG  CONST_43  H23  CAG  CAK  CAU  180.00   0.0  0
 RRG  CONST_44  H22  CAE  CAF  CAJ  180.00   0.0  0
 RRG  CONST_45  H24  CAK  CAU  CAJ  180.00   0.0  0
 RRG  CONST_46  H20  CAJ  CAF  CAE  180.00   0.0  0
 RRG  CONST_47  H17  OAC  CAT  CBA  180.00   0.0  0
 RRG  Var_01    CAX  CAY  CAZ  CAA  119.29  30.0  2
 RRG  Var_02    CAJ  CAU  CAR  CBA   94.13  30.0  2
 RRG  Var_03    H5   CAB  CAZ  CAY  -63.19  30.0  3
 RRG  Var_04    H1   CAA  CAZ  CAY  -58.37  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 RRG  chir_01  CBA  CAR  CAT  OAS  negativ

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
 RRG  plan-1  CAZ  0.020
 RRG  plan-1  CAY  0.020
 RRG  plan-1  CAM  0.020
 RRG  plan-1  CAI  0.020
 RRG  plan-1  CAH  0.020
 RRG  plan-1  CAL  0.020
 RRG  plan-1  CAX  0.020
 RRG  plan-1  CAW  0.020
 RRG  plan-1  H8   0.020
 RRG  plan-1  H9   0.020
 RRG  plan-1  H10  0.020
 RRG  plan-1  H11  0.020
 RRG  plan-2  CAX  0.020
 RRG  plan-2  CAW  0.020
 RRG  plan-2  CAQ  0.020
 RRG  plan-2  CAO  0.020
 RRG  plan-2  CAP  0.020
 RRG  plan-2  CAN  0.020
 RRG  plan-2  CAV  0.020
 RRG  plan-2  OAS  0.020
 RRG  plan-2  H12  0.020
 RRG  plan-2  H13  0.020
 RRG  plan-2  H14  0.020
 RRG  plan-2  H15  0.020
 RRG  plan-3  CAR  0.020
 RRG  plan-3  CAU  0.020
 RRG  plan-3  CAJ  0.020
 RRG  plan-3  CAF  0.020
 RRG  plan-3  CAE  0.020
 RRG  plan-3  CAG  0.020
 RRG  plan-3  CAK  0.020
 RRG  plan-3  H20  0.020
 RRG  plan-3  H21  0.020
 RRG  plan-3  H22  0.020
 RRG  plan-3  H23  0.020
 RRG  plan-3  H24  0.020
 RRG  plan-4  CBA  0.020
 RRG  plan-4  CAT  0.020
 RRG  plan-4  OAD  0.020
 RRG  plan-4  OAC  0.020
 RRG  plan-4  H17  0.020

