# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:41:11 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-cyclohexylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC1CCCCC1
#
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
 CXP  CXP  '3-cyclohexylpropanoic acid'  ligand  26  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CXP
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
 CXP  C1   C  CH1    0  -0.215   0.1819   0.2859  -0.8142
 CXP  C2   C  CH2    0  -0.412   1.3112   0.0256  -1.8118
 CXP  C3   C  CH2    0  -0.430   0.9197   0.3964  -3.2383
 CXP  C4   C  CH2    0  -0.427  -0.3476  -0.3324  -3.6720
 CXP  C5   C  CH2    0  -0.427  -1.4863  -0.0841  -2.6887
 CXP  C6   C  CH2    0  -0.420  -1.0853  -0.4454  -1.2616
 CXP  C7   C  CH2    0  -0.390   0.6059  -0.0839   0.6070
 CXP  C8   C  CH2    0  -0.591  -0.3615   0.3843   1.6829
 CXP  C9   C  C      0   0.413   0.0551   0.1070   3.1382
 CXP  O1   O  OC    -1  -0.636  -0.7511   0.4837   4.0164
 CXP  O2   O  O      0  -0.610   1.1473  -0.4603   3.3385
 CXP  H1   H  HCH1   0   0.192  -0.0306   1.3649  -0.8354
 CXP  H21  H  HCH2   0   0.218   2.2032   0.5823  -1.5083
 CXP  H22  H  HCH2   0   0.200   1.5845  -1.0362  -1.7740
 CXP  H31  H  HCH2   0   0.204   0.7510   1.4778  -3.2980
 CXP  H32  H  HCH2   0   0.222   1.7398   0.1749  -3.9263
 CXP  H41  H  HCH2   0   0.222  -0.6398  -0.0220  -4.6785
 CXP  H42  H  HCH2   0   0.205  -0.1453  -1.4079  -3.7257
 CXP  H51  H  HCH2   0   0.205  -1.7719   0.9730  -2.7268
 CXP  H52  H  HCH2   0   0.222  -2.3720  -0.6522  -2.9856
 CXP  H61  H  HCH2   0   0.198  -0.9086  -1.5267  -1.1956
 CXP  H62  H  HCH2   0   0.226  -1.9127  -0.2291  -0.5805
 CXP  H71  H  HCH2   0   0.204   1.5923   0.3471   0.8037
 CXP  H72  H  HCH2   0   0.194   0.7385  -1.1695   0.6692
 CXP  H81  H  HCH2   0   0.221  -1.3511  -0.0588   1.5279
 CXP  H82  H  HCH2   0   0.214  -0.5214   1.4646   1.5784

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
 CXP  C1  C2   single  1.529  0.020  1.529
 CXP  C1  C6   single  1.530  0.020  1.530
 CXP  C1  C7   single  1.528  0.020  1.528
 CXP  C1  H1   single  0.970  0.020  1.090
 CXP  C2  C3   single  1.525  0.020  1.525
 CXP  C2  H21  single  0.970  0.020  1.090
 CXP  C2  H22  single  0.970  0.020  1.090
 CXP  C3  C4   single  1.525  0.020  1.525
 CXP  C3  H31  single  0.970  0.020  1.090
 CXP  C3  H32  single  0.970  0.020  1.090
 CXP  C4  C5   single  1.525  0.020  1.525
 CXP  C4  H41  single  0.970  0.020  1.090
 CXP  C4  H42  single  0.970  0.020  1.090
 CXP  C5  C6   single  1.526  0.020  1.526
 CXP  C5  H51  single  0.970  0.020  1.090
 CXP  C5  H52  single  0.970  0.020  1.090
 CXP  C6  H61  single  0.970  0.020  1.090
 CXP  C6  H62  single  0.970  0.020  1.090
 CXP  C7  C8   single  1.521  0.020  1.521
 CXP  C7  H71  single  0.970  0.020  1.090
 CXP  C7  H72  single  0.970  0.020  1.090
 CXP  C8  C9   single  1.539  0.020  1.539
 CXP  C8  H81  single  0.970  0.020  1.090
 CXP  C8  H82  single  0.970  0.020  1.090
 CXP  C9  O1   deloc   1.250  0.020  1.250
 CXP  C9  O2   deloc   1.247  0.020  1.247

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
 CXP  H1   C1  C7   107.99  3.000
 CXP  H1   C1  C6   107.65  3.000
 CXP  C7   C1  C6   112.70  3.000
 CXP  H1   C1  C2   107.28  3.000
 CXP  C7   C1  C2   111.14  3.000
 CXP  C6   C1  C2   109.85  3.000
 CXP  H22  C2  H21  106.25  3.000
 CXP  H22  C2  C3   109.36  3.000
 CXP  H21  C2  C3   110.17  3.000
 CXP  H22  C2  C1   109.04  3.000
 CXP  H21  C2  C1   109.54  3.000
 CXP  C3   C2  C1   112.29  3.000
 CXP  H32  C3  H31  106.33  3.000
 CXP  H32  C3  C4   110.34  3.000
 CXP  H31  C3  C4   109.16  3.000
 CXP  H32  C3  C2   110.30  3.000
 CXP  H31  C3  C2   109.29  3.000
 CXP  C4   C3  C2   111.29  3.000
 CXP  H42  C4  H41  106.44  3.000
 CXP  H42  C4  C5   109.23  3.000
 CXP  H41  C4  C5   110.36  3.000
 CXP  H42  C4  C3   109.25  3.000
 CXP  H41  C4  C3   110.38  3.000
 CXP  C5   C4  C3   111.06  3.000
 CXP  H52  C5  H51  106.30  3.000
 CXP  H52  C5  C6   110.11  3.000
 CXP  H51  C5  C6   109.24  3.000
 CXP  H52  C5  C4   110.20  3.000
 CXP  H51  C5  C4   109.23  3.000
 CXP  C6   C5  C4   111.61  3.000
 CXP  H62  C6  H61  106.22  3.000
 CXP  H62  C6  C5   109.69  3.000
 CXP  H61  C6  C5   109.38  3.000
 CXP  H62  C6  C1   110.49  3.000
 CXP  H61  C6  C1   108.66  3.000
 CXP  C5   C6  C1   112.21  3.000
 CXP  H72  C7  H71  105.73  3.000
 CXP  H72  C7  C8   109.99  3.000
 CXP  H71  C7  C8   108.96  3.000
 CXP  H72  C7  C1   109.04  3.000
 CXP  H71  C7  C1   108.78  3.000
 CXP  C8   C7  C1   114.01  3.000
 CXP  H82  C8  H81  104.67  3.000
 CXP  H82  C8  C9   107.88  3.000
 CXP  H81  C8  C9   107.79  3.000
 CXP  H82  C8  C7   109.17  3.000
 CXP  H81  C8  C7   110.49  3.000
 CXP  C9   C8  C7   116.20  3.000
 CXP  O2   C9  O1   126.09  3.000
 CXP  O2   C9  C8   118.09  3.000
 CXP  O1   C9  C8   115.81  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
 CXP  Var_01  C4  C3  C2  C1   -55.80  30.0  1
 CXP  Var_02  C4  C5  C6  C1    55.19  30.0  1
 CXP  Var_03  C5  C4  C3  C2    54.71  30.0  1
 CXP  Var_04  C6  C5  C4  C3   -54.52  30.0  1
 CXP  Var_05  C9  C8  C7  C1  -176.73  30.0  3
 CXP  Var_06  O1  C9  C8  C7  -179.36  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
 CXP  chir_01  C1  C2  C6  C7  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
 CXP  plan-1  C8  0.020
 CXP  plan-1  C9  0.020
 CXP  plan-1  O1  0.020
 CXP  plan-1  O2  0.020

