# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:17:15 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2CCC[C@H](CCC(O)=O)c12
#
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
 70G  70G  '3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid'  ligand  34  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_70G
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
 70G  C10  C  CH2   0  -0.583  -1.6400  -0.5109  -0.6819
 70G  C11  C  C     0   0.557  -3.1117  -0.4314  -0.9739
 70G  C14  C  CR16  0  -0.332   2.5851   1.1260  -1.0455
 70G  C15  C  CR16  0  -0.248   2.3995   2.3901  -0.5149
 70G  C02  C  CR6   0   0.068   0.8283   1.4755   1.0847
 70G  C03  C  CR6   0   0.066   0.9840   0.1977   0.5162
 70G  C04  C  CR6   0   0.081   1.8939   0.0299  -0.5364
 70G  C05  C  CH2   0  -0.506   2.1932  -1.3424  -1.0778
 70G  C06  C  CH2   0  -0.443   2.0684  -2.3803   0.0256
 70G  C07  C  CH2   0  -0.438   0.6434  -2.3576   0.5439
 70G  C08  C  CH1   0  -0.317   0.1796  -0.9767   1.0485
 70G  C09  C  CH2   0  -0.438  -1.3286  -0.8187   0.7743
 70G  O12  O  OH1   0  -0.598  -3.3506  -0.2745  -2.2735
 70G  O13  O  O     0  -0.446  -3.9910  -0.4889  -0.1501
 70G  C16  C  CR16  0  -0.315   1.5354   2.5526   0.5557
 70G  H1   H  HCH2  0   0.271  -1.1990  -1.2547  -1.3522
 70G  H2   H  HCH2  0   0.283  -1.1916   0.4433  -0.9767
 70G  H4   H  HCR6  0   0.246   2.9448   3.2371  -0.9115
 70G  H5   H  HCH3  0   0.243  -0.1006   0.9064   2.9647
 70G  H6   H  HCH3  0   0.252   0.2781   2.6181   2.8119
 70G  H7   H  HCH3  0   0.247  -1.0941   1.9438   1.9577
 70G  H8   H  HCH2  0   0.236   1.5009  -1.5965  -1.8893
 70G  H9   H  HCH2  0   0.246   3.1923  -1.3487  -1.5183
 70G  H10  H  HCH2  0   0.234   2.3127  -3.3754  -0.3517
 70G  H11  H  HCH2  0   0.221   2.7822  -2.1594   0.8252
 70G  H12  H  HCH2  0   0.220  -0.0036  -2.6920  -0.2732
 70G  H13  H  HCH2  0   0.243   0.5060  -3.0833   1.3480
 70G  H14  H  HCH1  0   0.253   0.2979  -0.9777   2.1375
 70G  H15  H  HCH2  0   0.247  -1.7551  -0.0388   1.4040
 70G  H16  H  HCH2  0   0.242  -1.8228  -1.7480   1.0711
 70G  H17  H  HOH1  0   0.478  -4.3051  -0.2131  -2.4281
 70G  H18  H  HCR6  0   0.240   1.4124   3.5330   1.0017
 70G  H3   H  HCR6  0   0.241   3.2899   0.9780  -1.8558
 70G  C01  C  CH3   0  -0.749  -0.0667   1.7411   2.2653

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
 70G  C14  C15  aromatic  1.383  0.020  1.383
 70G  C14  C04  aromatic  1.392  0.020  1.392
 70G  C15  C16  aromatic  1.385  0.020  1.385
 70G  C05  C04  single    1.505  0.020  1.505
 70G  C05  C06  single    1.520  0.020  1.520
 70G  C04  C03  aromatic  1.401  0.020  1.401
 70G  C16  C02  aromatic  1.393  0.020  1.393
 70G  C06  C07  single    1.517  0.020  1.517
 70G  C03  C02  aromatic  1.407  0.020  1.407
 70G  C03  C08  single    1.520  0.020  1.520
 70G  C02  C01  single    1.505  0.020  1.505
 70G  C07  C08  single    1.542  0.020  1.542
 70G  C08  C09  single    1.541  0.020  1.541
 70G  C09  C10  single    1.521  0.020  1.521
 70G  O13  C11  double    1.206  0.020  1.206
 70G  C10  C11  single    1.503  0.020  1.503
 70G  C11  O12  single    1.331  0.020  1.331
 70G  C10  H1   single    0.970  0.020  1.090
 70G  C10  H2   single    0.970  0.020  1.090
 70G  C14  H3   single    0.930  0.020  1.080
 70G  C15  H4   single    0.930  0.020  1.080
 70G  C01  H5   single    0.970  0.020  1.090
 70G  C01  H6   single    0.970  0.020  1.090
 70G  C01  H7   single    0.970  0.020  1.090
 70G  C05  H8   single    0.970  0.020  1.090
 70G  C05  H9   single    0.970  0.020  1.090
 70G  C06  H10  single    0.970  0.020  1.090
 70G  C06  H11  single    0.970  0.020  1.090
 70G  C07  H12  single    0.970  0.020  1.090
 70G  C07  H13  single    0.970  0.020  1.090
 70G  C08  H14  single    0.970  0.020  1.090
 70G  C09  H15  single    0.970  0.020  1.090
 70G  C09  H16  single    0.970  0.020  1.090
 70G  O12  H17  single    0.850  0.020  0.980
 70G  C16  H18  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
 70G  H2   C10  H1   105.22  3.000
 70G  H2   C10  C09  110.52  3.000
 70G  H1   C10  C09  111.51  3.000
 70G  H2   C10  C11  107.62  3.000
 70G  H1   C10  C11  108.16  3.000
 70G  C09  C10  C11  113.41  3.000
 70G  O13  C11  O12  122.80  3.000
 70G  O12  C11  C10  111.83  3.000
 70G  O13  C11  C10  125.36  3.000
 70G  H3   C14  C04  119.25  3.000
 70G  H3   C14  C15  119.91  3.000
 70G  C04  C14  C15  120.83  3.000
 70G  H4   C15  C16  120.36  3.000
 70G  H4   C15  C14  120.45  3.000
 70G  C16  C15  C14  119.16  3.000
 70G  C16  C02  C03  119.51  3.000
 70G  C03  C02  C01  122.88  3.000
 70G  C16  C02  C01  117.60  3.000
 70G  C08  C03  C04  120.94  3.000
 70G  C08  C03  C02  120.11  3.000
 70G  C04  C03  C02  118.95  3.000
 70G  C05  C04  C03  120.56  3.000
 70G  C03  C04  C14  120.18  3.000
 70G  C05  C04  C14  119.18  3.000
 70G  H9   C05  H8   106.13  3.000
 70G  H9   C05  C06  111.35  3.000
 70G  H8   C05  C06  109.10  3.000
 70G  H9   C05  C04  109.40  3.000
 70G  H8   C05  C04  110.61  3.000
 70G  C06  C05  C04  110.18  3.000
 70G  H11  C06  H10  106.89  3.000
 70G  H11  C06  C07  111.11  3.000
 70G  H10  C06  C07  109.99  3.000
 70G  H11  C06  C05  109.82  3.000
 70G  H10  C06  C05  110.68  3.000
 70G  C07  C06  C05  108.36  3.000
 70G  H13  C07  H12  105.80  3.000
 70G  H13  C07  C08  108.45  3.000
 70G  H12  C07  C08  109.88  3.000
 70G  H13  C07  C06  111.10  3.000
 70G  H12  C07  C06  107.20  3.000
 70G  C08  C07  C06  114.08  3.000
 70G  H14  C08  C09  106.42  3.000
 70G  H14  C08  C07  106.99  3.000
 70G  C09  C08  C07  109.15  3.000
 70G  H14  C08  C03  106.96  3.000
 70G  C09  C08  C03  112.11  3.000
 70G  C07  C08  C03  114.73  3.000
 70G  H16  C09  H15  105.94  3.000
 70G  H16  C09  C08  107.87  3.000
 70G  H15  C09  C08  110.72  3.000
 70G  H16  C09  C10  109.84  3.000
 70G  H15  C09  C10  109.18  3.000
 70G  C08  C09  C10  113.05  3.000
 70G  H17  O12  C11  109.89  3.000
 70G  H18  C16  C02  119.05  3.000
 70G  H18  C16  C15  119.66  3.000
 70G  C02  C16  C15  121.29  3.000
 70G  H7   C01  H6   106.85  3.000
 70G  H7   C01  H5   107.10  3.000
 70G  H6   C01  H5   107.73  3.000
 70G  H7   C01  C02  111.80  3.000
 70G  H6   C01  C02  110.33  3.000
 70G  H5   C01  C02  112.76  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
 70G  CONST_01  C02  C16  C15  C14    0.00   0.0  0
 70G  CONST_02  C02  C03  C04  C14    0.00   0.0  0
 70G  CONST_03  C03  C04  C14  C15    0.00   0.0  0
 70G  CONST_04  C03  C02  C16  C15    0.00   0.0  0
 70G  CONST_05  C16  C15  C14  C04    0.00   0.0  0
 70G  CONST_06  C16  C02  C03  C04    0.00   0.0  0
 70G  CONST_07  C01  C02  C16  C15  180.00   0.0  0
 70G  CONST_08  C04  C03  C02  C01  180.00   0.0  0
 70G  CONST_09  C08  C03  C02  C01    0.00   0.0  0
 70G  CONST_10  H18  C16  C15  C14  180.00   0.0  0
 70G  CONST_11  H4   C15  C16  C02  180.00   0.0  0
 70G  CONST_12  H3   C14  C04  C03  180.00   0.0  0
 70G  CONST_13  H17  O12  C11  C10  180.00   0.0  0
 70G  Var_01    C06  C05  C04  C14  145.52  30.0  1
 70G  Var_02    C07  C06  C05  C04   60.98  30.0  1
 70G  Var_03    C08  C07  C06  C05  -56.53  30.0  1
 70G  Var_04    H5   C01  C02  C03   33.88  30.0  2
 70G  Var_05    C08  C09  C10  C11  176.76  30.0  2
 70G  Var_06    O13  C11  C10  C09    5.90  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
 70G  chir_01  C08  C03  C07  C09  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
 70G  plan-1  C10  0.020
 70G  plan-1  C11  0.020
 70G  plan-1  O12  0.020
 70G  plan-1  O13  0.020
 70G  plan-1  H17  0.020
 70G  plan-2  C14  0.020
 70G  plan-2  C15  0.020
 70G  plan-2  C02  0.020
 70G  plan-2  C03  0.020
 70G  plan-2  C04  0.020
 70G  plan-2  C05  0.020
 70G  plan-2  C08  0.020
 70G  plan-2  C16  0.020
 70G  plan-2  H4   0.020
 70G  plan-2  H18  0.020
 70G  plan-2  H3   0.020
 70G  plan-2  C01  0.020

