# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 23:34:23 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (3S)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(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
 068  068  '(3S)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid'  ligand  42  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_068
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
 068  C19   C  CH3    0  -0.802   7.7610   1.7100  -0.5261
 068  C1    C  C      0   0.367   7.1953   0.3220  -0.4056
 068  O2    O  O      0  -0.398   7.9064  -0.6581  -0.4998
 068  C14   C  CR6    0  -0.042   5.7337   0.1749  -0.1722
 068  C15   C  CR16   0  -0.248   5.1839  -1.1027  -0.0502
 068  C16   C  CR16   0  -0.300   3.8300  -1.2720   0.1660
 068  C13   C  CR16   0  -0.270   4.8839   1.2756  -0.0706
 068  C12   C  CR16   0  -0.294   3.5274   1.1050   0.1451
 068  C11   C  CR6    0   0.092   2.9741  -0.1708   0.2672
 068  C8    C  C      0   0.072   1.5276  -0.3487   0.4880
 068  C9    C  C1     0  -0.292   0.8056   0.5467   1.2794
 068  C10   C  C1     0  -0.294  -0.5559   0.3837   1.4755
 068  C7    C  C1     0  -0.292   0.8375  -1.4134  -0.0927
 068  C6    C  C1     0  -0.299  -0.5259  -1.5685   0.1033
 068  C5    C  C      0   0.127  -1.2485  -0.6736   0.8885
 068  C4    C  CH2    0  -0.502  -2.7355  -0.8055   1.0493
 068  C3    C  CH2    0  -0.436  -3.4841   0.0342   0.0122
 068  C2    C  CH1    0   0.038  -5.0023  -0.0310   0.1473
 068  O1    O  OH1    0  -0.673  -5.4783  -1.3651   0.0828
 068  C17   C  CH2    0  -0.585  -5.6901   0.8491  -0.8859
 068  C18   C  C      0   0.406  -7.2224   0.8638  -0.7461
 068  O19   O  OC    -1  -0.620  -7.8941   0.6996  -1.7845
 068  O20   O  O      0  -0.619  -7.6711   1.0659   0.4008
 068  H191  H  HCH3   0   0.271   8.8398   1.6682  -0.6560
 068  H192  H  HCH3   0   0.269   7.3261   2.2293  -1.3821
 068  H193  H  HCH3   0   0.267   7.5354   2.3081   0.3578
 068  H15   H  HCR6   0   0.265   5.8232  -1.9729  -0.1182
 068  H13   H  HCR6   0   0.264   5.2663   2.2828  -0.1704
 068  H16   H  HCR6   0   0.259   3.4360  -2.2742   0.2780
 068  H12   H  HCR6   0   0.261   2.8901   1.9783   0.1957
 068  H9    H  H      0   0.253   1.3130   1.3699   1.7669
 068  H7    H  H      0   0.254   1.3623  -2.1188  -0.7252
 068  H10   H  H      0   0.248  -1.0900   1.0902   2.1008
 068  H6    H  H      0   0.249  -1.0372  -2.3996  -0.3681
 068  H41C  H  HCH2   0   0.240  -3.0286  -1.8528   0.9553
 068  H42C  H  HCH2   0   0.237  -3.0297  -0.4824   2.0520
 068  H31C  H  HCH2   0   0.227  -3.1736   1.0794   0.1063
 068  H32C  H  HCH2   0   0.222  -3.1875  -0.2804  -0.9955
 068  H2    H  HCH1   0   0.212  -5.2803   0.3246   1.1438
 068  H1    H  HOH1   0   0.437  -5.3072  -1.6967  -0.8054
 068  H171  H  HCH2   0   0.226  -5.3249   1.8755  -0.7655
 068  H172  H  HCH2   0   0.202  -5.3932   0.5341  -1.8921

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
 068  C19  C1    single    1.504  0.020  1.504
 068  C1   O2    double    1.215  0.020  1.215
 068  C1   C14   single    1.487  0.020  1.487
 068  C14  C15   aromatic  1.396  0.020  1.396
 068  C14  C13   aromatic  1.394  0.020  1.394
 068  C15  C16   aromatic  1.381  0.020  1.381
 068  C16  C11   aromatic  1.398  0.020  1.398
 068  C13  C12   aromatic  1.384  0.020  1.384
 068  C12  C11   aromatic  1.396  0.020  1.396
 068  C11  C8    single    1.474  0.020  1.474
 068  C8   C9    aromatic  1.396  0.020  1.396
 068  C8   C7    aromatic  1.395  0.020  1.395
 068  C9   C10   aromatic  1.385  0.020  1.385
 068  C10  C5    aromatic  1.394  0.020  1.394
 068  C7   C6    aromatic  1.386  0.020  1.386
 068  C6   C5    aromatic  1.393  0.020  1.393
 068  C5   C4    single    1.501  0.020  1.501
 068  C4   C3    single    1.530  0.020  1.530
 068  C3   C2    single    1.526  0.020  1.526
 068  C2   O1    single    1.418  0.020  1.418
 068  C2   C17   single    1.522  0.020  1.522
 068  C17  C18   single    1.539  0.020  1.539
 068  C18  O19   deloc     1.248  0.020  1.248
 068  C18  O20   deloc     1.248  0.020  1.248
 068  C19  H191  single    0.970  0.020  1.090
 068  C19  H192  single    0.970  0.020  1.090
 068  C19  H193  single    0.970  0.020  1.090
 068  C15  H15   single    0.930  0.020  1.080
 068  C13  H13   single    0.930  0.020  1.080
 068  C16  H16   single    0.930  0.020  1.080
 068  C12  H12   single    0.930  0.020  1.080
 068  C9   H9    single    0.930  0.020  1.080
 068  C7   H7    single    0.930  0.020  1.080
 068  C10  H10   single    0.930  0.020  1.080
 068  C6   H6    single    0.930  0.020  1.080
 068  C4   H41C  single    0.970  0.020  1.090
 068  C4   H42C  single    0.970  0.020  1.090
 068  C3   H31C  single    0.970  0.020  1.090
 068  C3   H32C  single    0.970  0.020  1.090
 068  C2   H2    single    0.970  0.020  1.090
 068  O1   H1    single    0.850  0.020  0.980
 068  C17  H171  single    0.970  0.020  1.090
 068  C17  H172  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
 068  H193  C19  H192  106.99  3.000
 068  H193  C19  H191  108.85  3.000
 068  H192  C19  H191  108.66  3.000
 068  H193  C19  C1    111.30  3.000
 068  H192  C19  C1    110.62  3.000
 068  H191  C19  C1    110.33  3.000
 068  C14   C1   O2    120.51  3.000
 068  C14   C1   C19   118.27  3.000
 068  O2    C1   C19   121.22  3.000
 068  C13   C14  C15   118.42  3.000
 068  C13   C14  C1    122.16  3.000
 068  C15   C14  C1    119.42  3.000
 068  H15   C15  C16   119.36  3.000
 068  H15   C15  C14   119.85  3.000
 068  C16   C15  C14   120.78  3.000
 068  H16   C16  C11   119.92  3.000
 068  H16   C16  C15   119.09  3.000
 068  C11   C16  C15   120.98  3.000
 068  H13   C13  C12   118.40  3.000
 068  H13   C13  C14   120.84  3.000
 068  C12   C13  C14   120.76  3.000
 068  H12   C12  C11   120.00  3.000
 068  H12   C12  C13   119.01  3.000
 068  C11   C12  C13   120.98  3.000
 068  C8    C11  C12   120.82  3.000
 068  C8    C11  C16   121.09  3.000
 068  C12   C11  C16   118.09  3.000
 068  C7    C8   C9    118.00  3.000
 068  C7    C8   C11   121.01  3.000
 068  C9    C8   C11   121.00  3.000
 068  H9    C9   C10   119.10  3.000
 068  H9    C9   C8    120.02  3.000
 068  C10   C9   C8    120.87  3.000
 068  H10   C10  C5    119.50  3.000
 068  H10   C10  C9    119.29  3.000
 068  C5    C10  C9    121.21  3.000
 068  H7    C7   C6    119.10  3.000
 068  H7    C7   C8    120.02  3.000
 068  C6    C7   C8    120.87  3.000
 068  H6    C6   C5    119.56  3.000
 068  H6    C6   C7    119.24  3.000
 068  C5    C6   C7    121.21  3.000
 068  C4    C5   C6    121.18  3.000
 068  C4    C5   C10   120.92  3.000
 068  C6    C5   C10   117.85  3.000
 068  H42C  C4   H41C  106.86  3.000
 068  H42C  C4   C3    109.13  3.000
 068  H41C  C4   C3    109.68  3.000
 068  H42C  C4   C5    109.79  3.000
 068  H41C  C4   C5    109.94  3.000
 068  C3    C4   C5    111.33  3.000
 068  H32C  C3   H31C  106.04  3.000
 068  H32C  C3   C2    109.77  3.000
 068  H31C  C3   C2    108.39  3.000
 068  H32C  C3   C4    109.46  3.000
 068  H31C  C3   C4    109.09  3.000
 068  C2    C3   C4    113.79  3.000
 068  H2    C2   C17   108.40  3.000
 068  H2    C2   O1    105.19  3.000
 068  C17   C2   O1    111.19  3.000
 068  H2    C2   C3    108.65  3.000
 068  C17   C2   C3    111.41  3.000
 068  O1    C2   C3    111.73  3.000
 068  H1    O1   C2    107.83  3.000
 068  H172  C17  H171  106.25  3.000
 068  H172  C17  C18   110.86  3.000
 068  H171  C17  C18   108.23  3.000
 068  H172  C17  C2    109.57  3.000
 068  H171  C17  C2    108.44  3.000
 068  C18   C17  C2    113.20  3.000
 068  O20   C18  O19   126.34  3.000
 068  O20   C18  C17   116.30  3.000
 068  O19   C18  C17   117.34  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
 068  CONST_01  C11   C16  C15  C14     0.00   0.0  0
 068  CONST_02  C11   C12  C13  C14     0.00   0.0  0
 068  CONST_03  C12   C13  C14  C15     0.00   0.0  0
 068  CONST_04  C12   C11  C16  C15     0.00   0.0  0
 068  CONST_05  C8    C11  C16  C15   180.00   0.0  0
 068  CONST_06  C13   C14  C15  C16     0.00   0.0  0
 068  CONST_07  C13   C12  C11  C16     0.00   0.0  0
 068  CONST_10  C8    C11  C12  C13   180.00   0.0  0
 068  CONST_13  C10   C9   C8   C11   180.00   0.0  0
 068  CONST_14  C6    C7   C8   C11   180.00   0.0  0
 068  CONST_15  C5    C10  C9   C8      0.00   0.0  0
 068  CONST_16  C5    C6   C7   C8      0.00   0.0  0
 068  CONST_17  C6    C7   C8   C9      0.00   0.0  0
 068  CONST_18  C6    C5   C10  C9      0.00   0.0  0
 068  CONST_19  C7    C8   C9   C10     0.00   0.0  0
 068  CONST_20  C7    C6   C5   C10     0.00   0.0  0
 068  CONST_21  C16   C15  C14  C1    180.00   0.0  0
 068  CONST_22  C12   C13  C14  C1    180.00   0.0  0
 068  CONST_23  C4    C5   C10  C9    180.00   0.0  0
 068  CONST_24  C4    C5   C6   C7    180.00   0.0  0
 068  CONST_25  H16   C16  C15  C14   180.00   0.0  0
 068  CONST_26  H12   C12  C13  C14   180.00   0.0  0
 068  CONST_27  H13   C13  C14  C15   180.00   0.0  0
 068  CONST_28  H15   C15  C14  C13   180.00   0.0  0
 068  CONST_29  H9    C9   C8   C11     0.00   0.0  0
 068  CONST_30  H7    C7   C8   C11     0.00   0.0  0
 068  CONST_31  H10   C10  C9   C8    180.00   0.0  0
 068  CONST_32  H6    C6   C7   C8    180.00   0.0  0
 068  Var_01    C15   C14  C1   C19  -179.70  30.0  2
 068  Var_02    C3    C4   C5   C10    84.65  30.0  2
 068  Var_03    C2    C3   C4   C5   -178.53  30.0  3
 068  Var_04    H191  C19  C1   C14   177.84  30.0  3
 068  Var_05    O19   C18  C17  C2   -132.50  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
 068  chir_01  C2  C3  O1  C17  positiv

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
 068  plan-1  C1   0.020
 068  plan-1  C14  0.020
 068  plan-1  C15  0.020
 068  plan-1  C16  0.020
 068  plan-1  C13  0.020
 068  plan-1  C12  0.020
 068  plan-1  C11  0.020
 068  plan-1  C8   0.020
 068  plan-1  H15  0.020
 068  plan-1  H13  0.020
 068  plan-1  H16  0.020
 068  plan-1  H12  0.020
 068  plan-2  C11  0.020
 068  plan-2  C8   0.020
 068  plan-2  C9   0.020
 068  plan-2  C10  0.020
 068  plan-2  C7   0.020
 068  plan-2  C6   0.020
 068  plan-2  C5   0.020
 068  plan-2  C4   0.020
 068  plan-2  H9   0.020
 068  plan-2  H7   0.020
 068  plan-2  H10  0.020
 068  plan-2  H6   0.020
 068  plan-3  C19  0.020
 068  plan-3  C1   0.020
 068  plan-3  O2   0.020
 068  plan-3  C14  0.020
 068  plan-4  C17  0.020
 068  plan-4  C18  0.020
 068  plan-4  O19  0.020
 068  plan-4  O20  0.020

