# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 10:03:11 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccc(O)c(C(C)=O)c1O
#
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
 JNM  JNM  1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one  ligand  28  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JNM
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
 JNM  C10   C  C     0   0.448   2.0960  -1.1768   0.1383
 JNM  C13   C  CR6   0   0.350  -0.2391  -0.4010  -0.2099
 JNM  C01   C  CH3   0  -0.667  -4.8506  -0.5034   0.4997
 JNM  C02   C  CH2   0  -0.418  -3.3863  -0.1623   0.7366
 JNM  C03   C  CH2   0  -0.478  -2.6658   0.2238  -0.5577
 JNM  C04   C  CR6   0   0.006  -1.2224   0.5871  -0.3479
 JNM  C05   C  CR16  0  -0.280  -0.8211   1.9065  -0.2461
 JNM  C06   C  CR16  0  -0.409   0.4971   2.2728  -0.0180
 JNM  C07   C  CR6   0   0.335   1.4700   1.2957   0.1159
 JNM  O08   O  OH1   0  -0.615   2.7451   1.6353   0.3413
 JNM  C09   C  CR6   0  -0.269   1.1304  -0.0755   0.0193
 JNM  O11   O  O     0  -0.481   1.7022  -2.3454   0.0575
 JNM  C12   C  CH3   0  -0.757   3.5648  -0.9592   0.3512
 JNM  O14   O  OH1   0  -0.623  -0.6377  -1.6628  -0.3057
 JNM  H011  H  HCH3  0   0.229  -5.3506  -0.7823   1.4278
 JNM  H012  H  HCH3  0   0.218  -5.3914   0.3454   0.0765
 JNM  H013  H  HCH3  0   0.218  -4.9541  -1.3394  -0.1949
 JNM  H022  H  HCH2  0   0.218  -3.3085   0.6653   1.4469
 JNM  H021  H  HCH2  0   0.223  -2.8798  -1.0134   1.1981
 JNM  H031  H  HCH2  0   0.232  -2.7568  -0.5938  -1.2774
 JNM  H032  H  HCH2  0   0.233  -3.1810   1.0786  -1.0051
 JNM  H051  H  HCR6  0   0.261  -1.5655   2.6877  -0.3469
 JNM  H061  H  HCR6  0   0.271   0.7649   3.3199   0.0575
 JNM  H081  H  HOH1  0   0.484   2.8307   2.5956   0.3740
 JNM  H123  H  HCH3  0   0.257   4.0609  -1.9270   0.3798
 JNM  H121  H  HCH3  0   0.268   3.9994  -0.3608  -0.4484
 JNM  H122  H  HCH3  0   0.269   3.7592  -0.4363   1.2869
 JNM  H141  H  HOH1  0   0.477   0.1711  -2.2294  -0.1843

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
 JNM  C03  C02   single    1.531  0.020  1.531
 JNM  C03  C04   single    1.503  0.020  1.503
 JNM  C02  C01   single    1.522  0.020  1.522
 JNM  C05  C04   aromatic  1.383  0.020  1.383
 JNM  C05  C06   aromatic  1.387  0.020  1.387
 JNM  C04  C13   aromatic  1.401  0.020  1.401
 JNM  C06  C07   aromatic  1.385  0.020  1.385
 JNM  C13  O14   single    1.327  0.020  1.327
 JNM  C13  C09   aromatic  1.426  0.020  1.426
 JNM  C07  O08   single    1.339  0.020  1.339
 JNM  C07  C09   aromatic  1.416  0.020  1.416
 JNM  C09  C10   single    1.469  0.020  1.469
 JNM  C10  O11   double    1.236  0.020  1.236
 JNM  C10  C12   single    1.500  0.020  1.500
 JNM  C01  H011  single    0.970  0.020  1.090
 JNM  C01  H012  single    0.970  0.020  1.090
 JNM  C01  H013  single    0.970  0.020  1.090
 JNM  C02  H022  single    0.970  0.020  1.090
 JNM  C02  H021  single    0.970  0.020  1.090
 JNM  C03  H031  single    0.970  0.020  1.090
 JNM  C03  H032  single    0.970  0.020  1.090
 JNM  C05  H051  single    0.930  0.020  1.080
 JNM  C06  H061  single    0.930  0.020  1.080
 JNM  O08  H081  single    0.850  0.020  0.980
 JNM  C12  H123  single    0.970  0.020  1.090
 JNM  C12  H121  single    0.970  0.020  1.090
 JNM  C12  H122  single    0.970  0.020  1.090
 JNM  O14  H141  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
 JNM  C12   C10  O11   117.29  3.000
 JNM  C12   C10  C09   123.11  3.000
 JNM  O11   C10  C09   119.60  3.000
 JNM  O14   C13  C09   121.14  3.000
 JNM  C09   C13  C04   121.93  3.000
 JNM  O14   C13  C04   116.93  3.000
 JNM  H013  C01  H012  107.56  3.000
 JNM  H013  C01  H011  107.58  3.000
 JNM  H012  C01  H011  107.55  3.000
 JNM  H013  C01  C02   111.21  3.000
 JNM  H012  C01  C02   111.27  3.000
 JNM  H011  C01  C02   111.47  3.000
 JNM  H021  C02  H022  106.39  3.000
 JNM  H021  C02  C03   109.60  3.000
 JNM  H022  C02  C03   108.96  3.000
 JNM  H021  C02  C01   109.71  3.000
 JNM  H022  C02  C01   109.83  3.000
 JNM  C03   C02  C01   112.19  3.000
 JNM  H032  C03  H031  106.03  3.000
 JNM  H032  C03  C04   108.70  3.000
 JNM  H031  C03  C04   110.65  3.000
 JNM  H032  C03  C02   108.74  3.000
 JNM  H031  C03  C02   109.19  3.000
 JNM  C04   C03  C02   113.26  3.000
 JNM  C05   C04  C03   121.30  3.000
 JNM  C05   C04  C13   117.52  3.000
 JNM  C03   C04  C13   121.15  3.000
 JNM  H051  C05  C06   118.53  3.000
 JNM  H051  C05  C04   118.79  3.000
 JNM  C06   C05  C04   122.67  3.000
 JNM  H061  C06  C07   120.09  3.000
 JNM  H061  C06  C05   120.11  3.000
 JNM  C07   C06  C05   119.81  3.000
 JNM  C09   C07  O08   119.05  3.000
 JNM  C09   C07  C06   120.53  3.000
 JNM  O08   C07  C06   120.42  3.000
 JNM  H081  O08  C07   110.04  3.000
 JNM  C07   C09  C13   117.54  3.000
 JNM  C07   C09  C10   124.24  3.000
 JNM  C13   C09  C10   118.23  3.000
 JNM  H122  C12  H121  107.20  3.000
 JNM  H122  C12  H123  108.85  3.000
 JNM  H121  C12  H123  109.04  3.000
 JNM  H122  C12  C10   111.48  3.000
 JNM  H121  C12  C10   111.48  3.000
 JNM  H123  C12  C10   108.73  3.000
 JNM  H141  O14  C13   106.77  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
 JNM  CONST_01  C06   C05  C04  C13     0.00   0.0  0
 JNM  CONST_02  C06   C07  C09  C13     0.00   0.0  0
 JNM  CONST_03  C07   C06  C05  C04     0.00   0.0  0
 JNM  CONST_04  C07   C09  C13  C04     0.00   0.0  0
 JNM  CONST_05  C09   C13  C04  C05     0.00   0.0  0
 JNM  CONST_06  C09   C07  C06  C05     0.00   0.0  0
 JNM  CONST_07  C04   C13  C09  C10   180.00   0.0  0
 JNM  CONST_08  C06   C07  C09  C10   180.00   0.0  0
 JNM  CONST_09  O08   C07  C09  C13   180.00   0.0  0
 JNM  CONST_10  C06   C05  C04  C03   180.00   0.0  0
 JNM  CONST_11  C09   C13  C04  C03   180.00   0.0  0
 JNM  CONST_12  O14   C13  C04  C05   180.00   0.0  0
 JNM  CONST_13  O08   C07  C06  C05   180.00   0.0  0
 JNM  CONST_14  O14   C13  C09  C07   180.00   0.0  0
 JNM  CONST_15  H051  C05  C04  C13   180.00   0.0  0
 JNM  CONST_16  H061  C06  C05  C04   180.00   0.0  0
 JNM  Var_01    C02   C03  C04  C13    80.10  30.0  2
 JNM  Var_02    O11   C10  C09  C13    -1.03  30.0  2
 JNM  Var_03    C04   C03  C02  C01   179.07  30.0  2
 JNM  Var_04    H123  C12  C10  C09  -178.58  30.0  3
 JNM  Var_05    H011  C01  C02  C03   179.66  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
 JNM  plan-1  C10   0.020
 JNM  plan-1  C13   0.020
 JNM  plan-1  C03   0.020
 JNM  plan-1  C04   0.020
 JNM  plan-1  C05   0.020
 JNM  plan-1  C06   0.020
 JNM  plan-1  C07   0.020
 JNM  plan-1  O08   0.020
 JNM  plan-1  C09   0.020
 JNM  plan-1  O14   0.020
 JNM  plan-1  H051  0.020
 JNM  plan-1  H061  0.020
 JNM  plan-2  C10   0.020
 JNM  plan-2  C09   0.020
 JNM  plan-2  O11   0.020
 JNM  plan-2  C12   0.020

