# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:27:44 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)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
 0LX  0LX  (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide  ligand  57  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0LX
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
 0LX  O01  O  O     0  -0.476    1.7583  -1.8315   1.7104
 0LX  C02  C  C     0   0.520    1.7814  -1.9235   0.4947
 0LX  N03  N  NH1   0  -0.369    1.8799  -3.0958  -0.1576
 0LX  O04  O  OH1   0  -0.544    2.1286  -4.2468   0.5266
 0LX  C05  C  CH1   0  -0.379    1.6831  -0.7227  -0.4258
 0LX  C06  C  CH2   0  -0.405    0.3935   0.0523  -0.1511
 0LX  C07  C  CH2   0  -0.429   -0.8722  -0.7690  -0.3629
 0LX  C08  C  CH2   0  -0.441   -2.1422   0.0484  -0.1670
 0LX  C09  C  CH2   0  -0.249   -3.3985  -0.7915  -0.3305
 0LX  N10  N  NH1   0  -0.595   -4.5987  -0.0031  -0.1217
 0LX  C11  C  CH2   0  -0.308   -5.8098  -0.7885  -0.2516
 0LX  C12  C  CR6   0   0.072   -7.0420   0.0429  -0.0139
 0LX  C13  C  CR16  0  -0.273   -7.1790   1.3014  -0.5974
 0LX  C14  C  CR16  0  -0.396   -8.3208   2.0633  -0.3997
 0LX  C15  C  CR6   0   0.508   -9.3303   1.5506   0.3938
 0LX  C16  C  CR16  0  -0.397   -9.2312   0.3116   0.9932
 0LX  C17  C  CR16  0  -0.296   -8.0770  -0.4330   0.7842
 0LX  F18  F  F     0  -0.319  -10.4405   2.2836   0.5899
 0LX  C19  C  CH2   0  -0.439    2.9124   0.1695  -0.2309
 0LX  C20  C  CH1   0  -0.009    4.2453  -0.5441  -0.4382
 0LX  O21  O  O2    0  -0.483    4.2450  -1.0924  -1.7320
 0LX  C22  C  CH3   0  -0.404    5.2838  -2.0141  -1.9606
 0LX  C23  C  CR6   0   0.090    5.3951   0.4115  -0.2095
 0LX  C24  C  CR16  0  -0.295    6.0505   0.4373   1.0158
 0LX  C25  C  CR16  0  -0.397    7.0709   1.3445   1.2686
 0LX  C26  C  CR6   0   0.513    7.4314   2.2218   0.2655
 0LX  C27  C  CR16  0  -0.397    6.8097   2.2202  -0.9690
 0LX  C28  C  CR16  0  -0.277    5.7878   1.3107  -1.1975
 0LX  F29  F  F     0  -0.317    8.4206   3.1024   0.4940
 0LX  H1   H  HNH1  0   0.414    2.0393  -3.1489  -1.1533
 0LX  H2   H  HOH1  0   0.478    1.2719  -4.6742   0.6549
 0LX  H3   H  HCH1  0   0.255    1.6600  -1.0579  -1.4667
 0LX  H4   H  HCH2  0   0.223    0.4132   0.4461   0.8693
 0LX  H5   H  HCH2  0   0.232    0.3772   0.9205  -0.8167
 0LX  H6   H  HCH2  0   0.217   -0.8648  -1.1981  -1.3705
 0LX  H7   H  HCH2  0   0.221   -0.8868  -1.6166   0.3301
 0LX  H8   H  HCH2  0   0.216   -2.1331   0.4969   0.8328
 0LX  H9   H  HCH2  0   0.220   -2.1658   0.8780  -0.8799
 0LX  H10  H  HCH2  0   0.216   -3.4310  -1.2026  -1.3449
 0LX  H11  H  HCH2  0   0.187   -3.3466  -1.6588   0.3485
 0LX  H12  H  HNH1  0   0.340   -4.5702   0.3962   0.8100
 0LX  H14  H  HCH2  0   0.238   -5.8380  -1.1957  -1.2683
 0LX  H15  H  HCH2  0   0.211   -5.8319  -1.6604   0.4207
 0LX  H16  H  HCR6  0   0.257   -6.3796   1.6956  -1.2113
 0LX  H17  H  HCR6  0   0.276   -8.4238   3.0398  -0.8550
 0LX  H18  H  HCR6  0   0.277  -10.0316  -0.0658   1.6162
 0LX  H19  H  HCR6  0   0.260   -7.9852  -1.4032   1.2576
 0LX  H20  H  HCH2  0   0.250    2.8453   1.0155  -0.9213
 0LX  H21  H  HCH2  0   0.248    2.9052   0.5893   0.7782
 0LX  H22  H  HCH1  0   0.227    4.3363  -1.3515   0.3068
 0LX  H23  H  HCH3  0   0.208    5.2746  -2.8267  -1.2245
 0LX  H24  H  HCH3  0   0.237    5.1332  -2.4435  -2.9502
 0LX  H25  H  HCH3  0   0.211    6.2732  -1.5460  -1.9356
 0LX  H26  H  HCR6  0   0.260    5.7655  -0.2624   1.7929
 0LX  H27  H  HCR6  0   0.279    7.5778   1.3616   2.2247
 0LX  H28  H  HCR6  0   0.278    7.1164   2.9158  -1.7393
 0LX  H29  H  HCR6  0   0.261    5.2989   1.3051  -2.1636

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
 0LX  C16  C17  aromatic  1.389  0.020  1.389
 0LX  C16  C15  aromatic  1.380  0.020  1.380
 0LX  F18  C15  single    1.345  0.020  1.345
 0LX  C17  C12  aromatic  1.391  0.020  1.391
 0LX  C15  C14  aromatic  1.383  0.020  1.383
 0LX  C09  C08  single    1.520  0.020  1.520
 0LX  C09  N10  single    1.451  0.020  1.451
 0LX  C07  C08  single    1.523  0.020  1.523
 0LX  C07  C06  single    1.524  0.020  1.524
 0LX  C12  C11  single    1.505  0.020  1.505
 0LX  C12  C13  aromatic  1.394  0.020  1.394
 0LX  C14  C13  aromatic  1.387  0.020  1.387
 0LX  C06  C05  single    1.529  0.020  1.529
 0LX  C11  N10  single    1.449  0.020  1.449
 0LX  C05  C19  single    1.531  0.020  1.531
 0LX  C05  C02  single    1.516  0.020  1.516
 0LX  C19  C20  single    1.526  0.020  1.526
 0LX  O21  C22  single    1.407  0.020  1.407
 0LX  O21  C20  single    1.405  0.020  1.405
 0LX  C28  C27  aromatic  1.387  0.020  1.387
 0LX  C28  C23  aromatic  1.392  0.020  1.392
 0LX  C02  N03  single    1.345  0.020  1.345
 0LX  C02  O01  double    1.219  0.020  1.219
 0LX  C20  C23  single    1.512  0.020  1.512
 0LX  N03  O04  single    1.362  0.020  1.362
 0LX  C27  C26  aromatic  1.382  0.020  1.382
 0LX  C23  C24  aromatic  1.390  0.020  1.390
 0LX  C26  F29  single    1.344  0.020  1.344
 0LX  C26  C25  aromatic  1.381  0.020  1.381
 0LX  C24  C25  aromatic  1.389  0.020  1.389
 0LX  N03  H1   single    0.860  0.020  1.020
 0LX  O04  H2   single    0.850  0.020  0.980
 0LX  C05  H3   single    0.970  0.020  1.090
 0LX  C06  H4   single    0.970  0.020  1.090
 0LX  C06  H5   single    0.970  0.020  1.090
 0LX  C07  H6   single    0.970  0.020  1.090
 0LX  C07  H7   single    0.970  0.020  1.090
 0LX  C08  H8   single    0.970  0.020  1.090
 0LX  C08  H9   single    0.970  0.020  1.090
 0LX  C09  H10  single    0.970  0.020  1.090
 0LX  C09  H11  single    0.970  0.020  1.090
 0LX  N10  H12  single    0.890  0.020  1.040
 0LX  C11  H14  single    0.970  0.020  1.090
 0LX  C11  H15  single    0.970  0.020  1.090
 0LX  C13  H16  single    0.930  0.020  1.080
 0LX  C14  H17  single    0.930  0.020  1.080
 0LX  C16  H18  single    0.930  0.020  1.080
 0LX  C17  H19  single    0.930  0.020  1.080
 0LX  C19  H20  single    0.970  0.020  1.090
 0LX  C19  H21  single    0.970  0.020  1.090
 0LX  C20  H22  single    0.970  0.020  1.090
 0LX  C22  H23  single    0.970  0.020  1.090
 0LX  C22  H24  single    0.970  0.020  1.090
 0LX  C22  H25  single    0.970  0.020  1.090
 0LX  C24  H26  single    0.930  0.020  1.080
 0LX  C25  H27  single    0.930  0.020  1.080
 0LX  C27  H28  single    0.930  0.020  1.080
 0LX  C28  H29  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
 0LX  C05  C02  N03  113.61  3.000
 0LX  N03  C02  O01  123.41  3.000
 0LX  C05  C02  O01  122.97  3.000
 0LX  H1   N03  O04  114.97  3.000
 0LX  H1   N03  C02  122.38  3.000
 0LX  O04  N03  C02  120.41  3.000
 0LX  H2   O04  N03  106.18  3.000
 0LX  H3   C05  C19  108.46  3.000
 0LX  H3   C05  C06  107.97  3.000
 0LX  C19  C05  C06  111.02  3.000
 0LX  H3   C05  C02  109.66  3.000
 0LX  C19  C05  C02  109.40  3.000
 0LX  C06  C05  C02  110.30  3.000
 0LX  H5   C06  H4   106.39  3.000
 0LX  H5   C06  C07  109.31  3.000
 0LX  H4   C06  C07  109.80  3.000
 0LX  H5   C06  C05  107.78  3.000
 0LX  H4   C06  C05  109.56  3.000
 0LX  C07  C06  C05  113.72  3.000
 0LX  H7   C07  H6   106.21  3.000
 0LX  H7   C07  C08  108.84  3.000
 0LX  H6   C07  C08  109.53  3.000
 0LX  H7   C07  C06  109.90  3.000
 0LX  H6   C07  C06  109.48  3.000
 0LX  C08  C07  C06  112.68  3.000
 0LX  H9   C08  H8   106.52  3.000
 0LX  H9   C08  C09  109.33  3.000
 0LX  H8   C08  C09  109.34  3.000
 0LX  H9   C08  C07  109.94  3.000
 0LX  H8   C08  C07  109.27  3.000
 0LX  C09  C08  C07  112.26  3.000
 0LX  H11  C09  H10  106.05  3.000
 0LX  H11  C09  N10  112.19  3.000
 0LX  H10  C09  N10  108.23  3.000
 0LX  H11  C09  C08  109.24  3.000
 0LX  H10  C09  C08  109.37  3.000
 0LX  N10  C09  C08  111.59  3.000
 0LX  H12  N10  C11  108.62  3.000
 0LX  H12  N10  C09  108.84  3.000
 0LX  C11  N10  C09  112.57  3.000
 0LX  H15  C11  H14  105.77  3.000
 0LX  H15  C11  C12  108.94  3.000
 0LX  H14  C11  C12  109.31  3.000
 0LX  H15  C11  N10  113.02  3.000
 0LX  H14  C11  N10  107.83  3.000
 0LX  C12  C11  N10  111.75  3.000
 0LX  C17  C12  C13  118.42  3.000
 0LX  C13  C12  C11  120.86  3.000
 0LX  C17  C12  C11  120.71  3.000
 0LX  H16  C13  C14  119.27  3.000
 0LX  H16  C13  C12  119.59  3.000
 0LX  C14  C13  C12  121.15  3.000
 0LX  H17  C14  C15  120.44  3.000
 0LX  H17  C14  C13  120.93  3.000
 0LX  C15  C14  C13  118.63  3.000
 0LX  F18  C15  C16  119.04  3.000
 0LX  F18  C15  C14  118.97  3.000
 0LX  C16  C15  C14  121.99  3.000
 0LX  H18  C16  C17  120.94  3.000
 0LX  H18  C16  C15  120.67  3.000
 0LX  C17  C16  C15  118.39  3.000
 0LX  H19  C17  C16  118.98  3.000
 0LX  H19  C17  C12  119.61  3.000
 0LX  C16  C17  C12  121.41  3.000
 0LX  H21  C19  H20  106.57  3.000
 0LX  H21  C19  C20  108.10  3.000
 0LX  H20  C19  C20  109.23  3.000
 0LX  H21  C19  C05  109.64  3.000
 0LX  H20  C19  C05  108.72  3.000
 0LX  C20  C19  C05  114.29  3.000
 0LX  H22  C20  C23  107.33  3.000
 0LX  H22  C20  O21  109.66  3.000
 0LX  C23  C20  O21  112.70  3.000
 0LX  H22  C20  C19  108.83  3.000
 0LX  C23  C20  C19  110.36  3.000
 0LX  O21  C20  C19  107.90  3.000
 0LX  C22  O21  C20  113.88  3.000
 0LX  H25  C22  H24  108.32  3.000
 0LX  H25  C22  H23  108.00  3.000
 0LX  H24  C22  H23  108.46  3.000
 0LX  H25  C22  O21  112.53  3.000
 0LX  H24  C22  O21  107.68  3.000
 0LX  H23  C22  O21  111.72  3.000
 0LX  C28  C23  C24  118.72  3.000
 0LX  C24  C23  C20  120.23  3.000
 0LX  C28  C23  C20  121.01  3.000
 0LX  H26  C24  C25  118.98  3.000
 0LX  H26  C24  C23  119.75  3.000
 0LX  C25  C24  C23  121.28  3.000
 0LX  H27  C25  C26  120.63  3.000
 0LX  H27  C25  C24  121.02  3.000
 0LX  C26  C25  C24  118.35  3.000
 0LX  F29  C26  C27  118.92  3.000
 0LX  F29  C26  C25  119.02  3.000
 0LX  C27  C26  C25  122.06  3.000
 0LX  H28  C27  C28  120.86  3.000
 0LX  H28  C27  C26  120.50  3.000
 0LX  C28  C27  C26  118.64  3.000
 0LX  H29  C28  C27  118.89  3.000
 0LX  H29  C28  C23  120.16  3.000
 0LX  C27  C28  C23  120.96  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
 0LX  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 0LX  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 0LX  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 0LX  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 0LX  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 0LX  CONST_06  C17  C12  C13  C14     0.00   0.0  0
 0LX  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 0LX  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 0LX  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 0LX  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 0LX  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 0LX  CONST_12  C28  C23  C24  C25     0.00   0.0  0
 0LX  CONST_13  C16  C17  C12  C11   180.00   0.0  0
 0LX  CONST_14  C14  C13  C12  C11   180.00   0.0  0
 0LX  CONST_15  F18  C15  C14  C13   180.00   0.0  0
 0LX  CONST_16  F18  C15  C16  C17   180.00   0.0  0
 0LX  CONST_17  C27  C28  C23  C20   180.00   0.0  0
 0LX  CONST_18  C25  C24  C23  C20   180.00   0.0  0
 0LX  CONST_19  F29  C26  C25  C24   180.00   0.0  0
 0LX  CONST_20  F29  C26  C27  C28   180.00   0.0  0
 0LX  CONST_21  H18  C16  C17  C12   180.00   0.0  0
 0LX  CONST_22  H17  C14  C13  C12   180.00   0.0  0
 0LX  CONST_23  H19  C17  C12  C13   180.00   0.0  0
 0LX  CONST_24  H16  C13  C14  C15   180.00   0.0  0
 0LX  CONST_25  H28  C27  C28  C23   180.00   0.0  0
 0LX  CONST_26  H27  C25  C24  C23   180.00   0.0  0
 0LX  CONST_27  H29  C28  C23  C24   180.00   0.0  0
 0LX  CONST_28  H26  C24  C25  C26   180.00   0.0  0
 0LX  CONST_29  O04  N03  C02  O01     0.00   0.0  0
 0LX  CONST_30  C05  C02  N03  O04   180.00   0.0  0
 0LX  CONST_31  H1   N03  C02  O01   180.00   0.0  0
 0LX  Var_01    C17  C12  C11  N10  -135.20  30.0  2
 0LX  Var_02    C12  C11  N10  C09   179.26  30.0  1
 0LX  Var_03    C08  C07  C06  C05  -176.45  30.0  1
 0LX  Var_04    C09  C08  C07  C06  -177.91  30.0  3
 0LX  Var_05    N10  C09  C08  C07   179.16  30.0  1
 0LX  Var_06    C11  N10  C09  C08  -179.08  30.0  3
 0LX  Var_07    H23  C22  O21  C20    55.68  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
 0LX  chir_01  C05  C06  C19  C02  negativ
 0LX  chir_02  C20  O21  C19  C23  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
 0LX  plan-1  C11  0.020
 0LX  plan-1  C12  0.020
 0LX  plan-1  C13  0.020
 0LX  plan-1  C14  0.020
 0LX  plan-1  C15  0.020
 0LX  plan-1  C16  0.020
 0LX  plan-1  C17  0.020
 0LX  plan-1  F18  0.020
 0LX  plan-1  H16  0.020
 0LX  plan-1  H17  0.020
 0LX  plan-1  H18  0.020
 0LX  plan-1  H19  0.020
 0LX  plan-2  C20  0.020
 0LX  plan-2  C23  0.020
 0LX  plan-2  C24  0.020
 0LX  plan-2  C25  0.020
 0LX  plan-2  C26  0.020
 0LX  plan-2  C27  0.020
 0LX  plan-2  C28  0.020
 0LX  plan-2  F29  0.020
 0LX  plan-2  H26  0.020
 0LX  plan-2  H27  0.020
 0LX  plan-2  H28  0.020
 0LX  plan-2  H29  0.020
 0LX  plan-3  O01  0.020
 0LX  plan-3  C02  0.020
 0LX  plan-3  N03  0.020
 0LX  plan-3  O04  0.020
 0LX  plan-3  C05  0.020
 0LX  plan-3  H1   0.020

