# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:35:15 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (3-chloro-4-propoxyphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(CC(O)=O)cc1Cl
#
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
 34C  34C  '(3-chloro-4-propoxyphenyl)acetic acid'  ligand  28  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_34C
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
 34C  CL1   CL  CL    0  -0.116  -2.5003  -0.1436   0.9904
 34C  C1    C   CR6   0  -0.149  -0.9825   0.1892   0.2291
 34C  C2    C   CR16  0  -0.244  -0.9315   0.4104  -1.1332
 34C  C3    C   CR6   0   0.113   0.2810   0.6816  -1.7597
 34C  C4    C   CR16  0  -0.278   1.4272   0.7278  -0.9804
 34C  C5    C   CR16  0  -0.382   1.3815   0.5068   0.3898
 34C  C6    C   CR6   0   0.452   0.1715   0.2286   1.0191
 34C  C7    C   CH2   0  -0.689   0.3375   0.8989  -3.2408
 34C  C8    C   C     0   0.557   0.5173  -0.3872  -4.0108
 34C  C9    C   CH2   0  -0.170   1.1636   0.0310   3.1721
 34C  C10   C   CH2   0  -0.460   0.7208  -0.3074   4.5794
 34C  C11   C   CH3   0  -0.672   1.8939  -0.2775   5.5491
 34C  O1    O   O2    0  -0.458   0.0199  -0.0026   2.3277
 34C  O2    O   O     0  -0.434   0.5911  -1.4843  -3.5210
 34C  O3    O   OH1   0  -0.593   0.5849  -0.1612  -5.3178
 34C  HC21  H   HCR6  0   0.274  -1.8462   0.3752  -1.7121
 34C  HC41  H   HCR6  0   0.262   2.3834   0.9453  -1.4400
 34C  HC51  H   HCR6  0   0.290   2.2997   0.5573   0.9593
 34C  HC71  H   HCH2  0   0.305  -0.5727   1.3859  -3.6022
 34C  HC72  H   HCH2  0   0.306   1.1577   1.5722  -3.5045
 34C  HC91  H   HCH2  0   0.225   1.6246   1.0253   3.1446
 34C  HC92  H   HCH2  0   0.225   1.9119  -0.6910   2.8257
 34C  H101  H   HCH2  0   0.233   0.2587  -1.2975   4.5855
 34C  H102  H   HCH2  0   0.233  -0.0440   0.4039   4.9006
 34C  H111  H   HCH3  0   0.239   1.5666  -0.5191   6.5597
 34C  H112  H   HCH3  0   0.225   2.6634  -0.9990   5.2703
 34C  H113  H   HCH3  0   0.224   2.3607   0.7083   5.5811
 34C  HXT   H   HOH1  0   0.482   0.7061  -0.9961  -5.7944

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
 34C  CL1  C1    single    1.730  0.020  1.730
 34C  C1   C2    aromatic  1.381  0.020  1.381
 34C  C1   C6    aromatic  1.399  0.020  1.399
 34C  C2   C3    aromatic  1.391  0.020  1.391
 34C  C2   HC21  single    0.930  0.020  1.080
 34C  C3   C4    aromatic  1.387  0.020  1.387
 34C  C3   C7    single    1.498  0.020  1.498
 34C  C4   C5    aromatic  1.389  0.020  1.389
 34C  C4   HC41  single    0.930  0.020  1.080
 34C  C5   C6    aromatic  1.392  0.020  1.392
 34C  C5   HC51  single    0.930  0.020  1.080
 34C  C6   O1    single    1.338  0.020  1.338
 34C  C7   C8    single    1.510  0.020  1.510
 34C  C7   HC71  single    0.970  0.020  1.090
 34C  C7   HC72  single    0.970  0.020  1.090
 34C  C8   O2    double    1.204  0.020  1.204
 34C  C8   O3    single    1.328  0.020  1.328
 34C  C9   C10   single    1.514  0.020  1.514
 34C  C9   O1    single    1.422  0.020  1.422
 34C  C9   HC91  single    0.970  0.020  1.090
 34C  C9   HC92  single    0.970  0.020  1.090
 34C  C10  C11   single    1.522  0.020  1.522
 34C  C10  H101  single    0.970  0.020  1.090
 34C  C10  H102  single    0.970  0.020  1.090
 34C  C11  H111  single    0.970  0.020  1.090
 34C  C11  H112  single    0.970  0.020  1.090
 34C  C11  H113  single    0.970  0.020  1.090
 34C  O3   HXT   single    0.850  0.020  0.980

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
 34C  C6    C1   C2    121.47  3.000
 34C  C6    C1   CL1   118.71  3.000
 34C  C2    C1   CL1   119.82  3.000
 34C  HC21  C2   C3    120.10  3.000
 34C  HC21  C2   C1    119.40  3.000
 34C  C3    C2   C1    120.50  3.000
 34C  C7    C3   C4    121.31  3.000
 34C  C7    C3   C2    120.42  3.000
 34C  C4    C3   C2    118.27  3.000
 34C  HC41  C4   C5    118.67  3.000
 34C  HC41  C4   C3    119.86  3.000
 34C  C5    C4   C3    121.47  3.000
 34C  HC51  C5   C6    120.62  3.000
 34C  HC51  C5   C4    118.96  3.000
 34C  C6    C5   C4    120.43  3.000
 34C  O1    C6   C5    125.13  3.000
 34C  O1    C6   C1    117.01  3.000
 34C  C5    C6   C1    117.86  3.000
 34C  HC72  C7   HC71  105.69  3.000
 34C  HC72  C7   C8    108.19  3.000
 34C  HC71  C7   C8    108.05  3.000
 34C  HC72  C7   C3    110.86  3.000
 34C  HC71  C7   C3    111.09  3.000
 34C  C8    C7   C3    112.65  3.000
 34C  O3    C8   O2    123.53  3.000
 34C  O3    C8   C7    111.29  3.000
 34C  O2    C8   C7    125.18  3.000
 34C  HC92  C9   HC91  107.60  3.000
 34C  HC92  C9   O1    110.24  3.000
 34C  HC91  C9   O1    110.16  3.000
 34C  HC92  C9   C10   110.26  3.000
 34C  HC91  C9   C10   110.43  3.000
 34C  O1    C9   C10   108.15  3.000
 34C  H102  C10  H101  106.99  3.000
 34C  H102  C10  C11   109.83  3.000
 34C  H101  C10  C11   109.88  3.000
 34C  H102  C10  C9    109.43  3.000
 34C  H101  C10  C9    109.36  3.000
 34C  C11   C10  C9    111.25  3.000
 34C  H113  C11  H112  107.64  3.000
 34C  H113  C11  H111  107.56  3.000
 34C  H112  C11  H111  107.59  3.000
 34C  H113  C11  C10   111.48  3.000
 34C  H112  C11  C10   111.57  3.000
 34C  H111  C11  C10   110.80  3.000
 34C  C9    O1   C6    119.06  3.000
 34C  HXT   O3   C8    110.10  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
 34C  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 34C  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 34C  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 34C  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 34C  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 34C  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 34C  CONST_07  C3    C2   C1   CL1   180.00   0.0  0
 34C  CONST_08  C5    C6   C1   CL1   180.00   0.0  0
 34C  CONST_09  C7    C3   C2   C1    180.00   0.0  0
 34C  CONST_10  O1    C6   C1   C2    180.00   0.0  0
 34C  CONST_11  O1    C6   C5   C4    180.00   0.0  0
 34C  CONST_12  C7    C3   C4   C5    180.00   0.0  0
 34C  CONST_13  HC51  C5   C6   C1    180.00   0.0  0
 34C  CONST_14  HC41  C4   C3   C2    180.00   0.0  0
 34C  CONST_15  HC21  C2   C3   C4    180.00   0.0  0
 34C  CONST_16  HXT   O3   C8   C7    180.00   0.0  0
 34C  Var_01    C8    C7   C3   C2    -88.01  30.0  2
 34C  Var_02    O2    C8   C7   C3      1.02  30.0  3
 34C  Var_03    C10   C9   O1   C6   -178.11  30.0  1
 34C  Var_04    O1    C9   C10  C11  -179.41  30.0  1
 34C  Var_05    H111  C11  C10  C9    179.84  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
 34C  plan-1  CL1   0.020
 34C  plan-1  C1    0.020
 34C  plan-1  C2    0.020
 34C  plan-1  C3    0.020
 34C  plan-1  C4    0.020
 34C  plan-1  C5    0.020
 34C  plan-1  C6    0.020
 34C  plan-1  C7    0.020
 34C  plan-1  O1    0.020
 34C  plan-1  HC21  0.020
 34C  plan-1  HC41  0.020
 34C  plan-1  HC51  0.020
 34C  plan-2  C7    0.020
 34C  plan-2  C8    0.020
 34C  plan-2  O2    0.020
 34C  plan-2  O3    0.020
 34C  plan-2  HXT   0.020

