# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:27:06 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2
#
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
 0LM  0LM  N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide  ligand  50  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0LM
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
 0LM  C10  C   C     0   0.463   0.4370  -0.3225  -0.5509
 0LM  C13  C   CH1   0  -0.072   2.8493   0.1154  -0.4029
 0LM  C15  C   CT    0   0.084   5.1712   1.1569  -0.5138
 0LM  C17  C   CT    0   0.082   4.8943  -1.1504   0.4496
 0LM  C20  C   CH3   0  -0.648   5.1486  -2.0083  -0.8017
 0LM  C21  C   CH3   0  -0.691   5.8703   2.5007  -0.2648
 0LM  C22  C   CH3   0  -0.651   5.4867   0.8120  -1.9813
 0LM  C01  C   CR16  0  -0.198  -5.4904  -1.4374  -0.5275
 0LM  C02  C   CR6   0  -0.256  -6.0590  -0.3918   0.1835
 0LM  C03  C   CR6   0   0.654  -5.2309   0.5989   0.6787
 0LM  C04  C   CR16  0  -0.488  -3.8636   0.5829   0.4922
 0LM  C05  C   CR6   0   0.413  -3.2984  -0.4718  -0.2225
 0LM  C06  C   CR16  0  -0.360  -4.1244  -1.4779  -0.7286
 0LM  N07  N   NH1   0  -0.738  -1.9334  -0.5914  -0.4700
 0LM  C08  C   C     0   0.440  -0.9270   0.2024  -0.0679
 0LM  O09  O   O     0  -0.444  -1.0226   1.2140   0.6000
 0LM  N11  N   NH1   0  -0.631   1.4531   0.4231  -0.1407
 0LM  O12  O   O     0  -0.478   0.5105  -1.3287  -1.2415
 0LM  C14  C   CH2   0  -0.423   3.6614   1.3975  -0.3370
 0LM  N16  N   NT    0  -0.427   5.6793   0.1107   0.4116
 0LM  C18  C   CH2   0  -0.397   3.3891  -0.8810   0.6147
 0LM  C19  C   CH3   0  -0.688   5.3224  -2.0362   1.6285
 0LM  C23  C   CH3   0  -0.549   6.0231   0.6182   1.7310
 0LM  F25  F   F     0  -0.295  -5.7698   1.6104   1.3613
 0LM  H1   H   HCH1  0   0.247   2.8992  -0.3092  -1.4084
 0LM  H2   H   HCH3  0   0.229   6.2177  -2.0763  -1.0047
 0LM  H3   H   HCH3  0   0.226   4.7757  -3.0197  -0.6333
 0LM  H4   H   HCH3  0   0.227   4.6603  -1.6527  -1.7034
 0LM  H5   H   HCH3  0   0.237   5.6282   2.9404   0.7018
 0LM  H6   H   HCH3  0   0.236   6.9552   2.4079  -0.3415
 0LM  H7   H   HCH3  0   0.237   5.5474   3.2128  -1.0245
 0LM  H8   H   HCH3  0   0.228   5.3811   1.7041  -2.6001
 0LM  H9   H   HCH3  0   0.230   6.5146   0.4606  -2.0758
 0LM  H10  H   HCH3  0   0.227   4.8373   0.0613  -2.4228
 0LM  H11  H   HCR6  0   0.296  -6.1167  -2.2240  -0.9249
 0LM  H12  H   HCR6  0   0.312  -3.2724   1.3853   0.9040
 0LM  H13  H   HCR6  0   0.290  -3.6964  -2.3042  -1.2815
 0LM  H14  H   HNH1  0   0.427  -1.6470  -1.3946  -1.0159
 0LM  H15  H   HNH1  0   0.408   1.2431   1.2082   0.4594
 0LM  H16  H   HCH2  0   0.243   3.3128   2.1060  -1.0938
 0LM  H17  H   HCH2  0   0.230   3.4859   1.8687   0.6378
 0LM  H19  H   HCH2  0   0.226   3.1989  -0.4833   1.6178
 0LM  H20  H   HCH2  0   0.237   2.8382  -1.8231   0.5461
 0LM  H21  H   HCH3  0   0.236   5.0670  -1.6136   2.5998
 0LM  H22  H   HCH3  0   0.237   4.8050  -2.9928   1.5532
 0LM  H23  H   HCH3  0   0.235   6.3940  -2.2423   1.6094
 0LM  H24  H   HCH3  0   0.249   6.5458  -0.1411   2.3048
 0LM  H25  H   HCH3  0   0.249   6.7234   1.4437   1.6482
 0LM  H26  H   HCH3  0   0.191   5.1756   0.9658   2.3415
 0LM  CL   CL  CL    0  -0.091  -7.7569  -0.3097   0.4553

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
 0LM  C20  C17  single    1.538  0.020  1.538
 0LM  C23  N16  single    1.455  0.020  1.455
 0LM  C17  N16  single    1.486  0.020  1.486
 0LM  C17  C18  single    1.538  0.020  1.538
 0LM  C17  C19  single    1.535  0.020  1.535
 0LM  N16  C15  single    1.486  0.020  1.486
 0LM  C18  C13  single    1.523  0.020  1.523
 0LM  C22  C15  single    1.540  0.020  1.540
 0LM  C15  C14  single    1.539  0.020  1.539
 0LM  C15  C21  single    1.535  0.020  1.535
 0LM  C13  C14  single    1.519  0.020  1.519
 0LM  C13  N11  single    1.454  0.020  1.454
 0LM  O12  C10  double    1.223  0.020  1.223
 0LM  N11  C10  single    1.325  0.020  1.325
 0LM  C10  C08  single    1.539  0.020  1.539
 0LM  C08  N07  single    1.343  0.020  1.343
 0LM  C08  O09  double    1.216  0.020  1.216
 0LM  N07  C05  single    1.392  0.020  1.392
 0LM  C06  C05  aromatic  1.397  0.020  1.397
 0LM  C06  C01  aromatic  1.381  0.020  1.381
 0LM  C05  C04  aromatic  1.394  0.020  1.394
 0LM  C01  C02  aromatic  1.386  0.020  1.386
 0LM  C04  C03  aromatic  1.380  0.020  1.380
 0LM  C02  C03  aromatic  1.383  0.020  1.383
 0LM  C02  CL   single    1.721  0.020  1.721
 0LM  C03  F25  single    1.334  0.020  1.334
 0LM  C13  H1   single    0.970  0.020  1.090
 0LM  C20  H2   single    0.970  0.020  1.090
 0LM  C20  H3   single    0.970  0.020  1.090
 0LM  C20  H4   single    0.970  0.020  1.090
 0LM  C21  H5   single    0.970  0.020  1.090
 0LM  C21  H6   single    0.970  0.020  1.090
 0LM  C21  H7   single    0.970  0.020  1.090
 0LM  C22  H8   single    0.970  0.020  1.090
 0LM  C22  H9   single    0.970  0.020  1.090
 0LM  C22  H10  single    0.970  0.020  1.090
 0LM  C01  H11  single    0.930  0.020  1.080
 0LM  C04  H12  single    0.930  0.020  1.080
 0LM  C06  H13  single    0.930  0.020  1.080
 0LM  N07  H14  single    0.860  0.020  1.020
 0LM  N11  H15  single    0.860  0.020  1.020
 0LM  C14  H16  single    0.970  0.020  1.090
 0LM  C14  H17  single    0.970  0.020  1.090
 0LM  C18  H19  single    0.970  0.020  1.090
 0LM  C18  H20  single    0.970  0.020  1.090
 0LM  C19  H21  single    0.970  0.020  1.090
 0LM  C19  H22  single    0.970  0.020  1.090
 0LM  C19  H23  single    0.970  0.020  1.090
 0LM  C23  H24  single    0.970  0.020  1.090
 0LM  C23  H25  single    0.970  0.020  1.090
 0LM  C23  H26  single    0.970  0.020  1.090

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
 0LM  O12  C10  N11  126.28  3.000
 0LM  N11  C10  C08  112.98  3.000
 0LM  O12  C10  C08  120.74  3.000
 0LM  H1   C13  C18  110.15  3.000
 0LM  H1   C13  C14  110.09  3.000
 0LM  C18  C13  C14  109.50  3.000
 0LM  H1   C13  N11  106.99  3.000
 0LM  C14  C13  N11  109.09  3.000
 0LM  C18  C13  N11  111.00  3.000
 0LM  N16  C15  C14  111.96  3.000
 0LM  C14  C15  C22  110.21  3.000
 0LM  N16  C15  C22  111.44  3.000
 0LM  C14  C15  C21  106.93  3.000
 0LM  C22  C15  C21  104.91  3.000
 0LM  N16  C15  C21  111.07  3.000
 0LM  C19  C17  C18  106.94  3.000
 0LM  C19  C17  N16  111.22  3.000
 0LM  C18  C17  N16  111.79  3.000
 0LM  C19  C17  C20  104.88  3.000
 0LM  C18  C17  C20  110.29  3.000
 0LM  N16  C17  C20  111.42  3.000
 0LM  H4   C20  H3   106.15  3.000
 0LM  H4   C20  H2   107.88  3.000
 0LM  H3   C20  H2   107.82  3.000
 0LM  H4   C20  C17  114.75  3.000
 0LM  H3   C20  C17  109.56  3.000
 0LM  H2   C20  C17  110.38  3.000
 0LM  H7   C21  H6   107.51  3.000
 0LM  H7   C21  H5   106.79  3.000
 0LM  H6   C21  H5   108.52  3.000
 0LM  H7   C21  C15  108.89  3.000
 0LM  H6   C21  C15  111.52  3.000
 0LM  H5   C21  C15  113.34  3.000
 0LM  H10  C22  H9   107.80  3.000
 0LM  H10  C22  H8   106.07  3.000
 0LM  H9   C22  H8   107.79  3.000
 0LM  H10  C22  C15  114.81  3.000
 0LM  H9   C22  C15  110.35  3.000
 0LM  H8   C22  C15  109.72  3.000
 0LM  H11  C01  C06  119.87  3.000
 0LM  H11  C01  C02  119.98  3.000
 0LM  C06  C01  C02  120.16  3.000
 0LM  CL   C02  C03  120.00  3.000
 0LM  CL   C02  C01  121.43  3.000
 0LM  C03  C02  C01  118.57  3.000
 0LM  F25  C03  C04  118.57  3.000
 0LM  F25  C03  C02  118.98  3.000
 0LM  C04  C03  C02  122.46  3.000
 0LM  H12  C04  C05  122.45  3.000
 0LM  H12  C04  C03  118.88  3.000
 0LM  C05  C04  C03  118.67  3.000
 0LM  N07  C05  C06  116.97  3.000
 0LM  C06  C05  C04  119.41  3.000
 0LM  N07  C05  C04  123.62  3.000
 0LM  H13  C06  C05  120.08  3.000
 0LM  H13  C06  C01  119.19  3.000
 0LM  C05  C06  C01  120.73  3.000
 0LM  H14  N07  C08  114.73  3.000
 0LM  H14  N07  C05  116.18  3.000
 0LM  C08  N07  C05  129.09  3.000
 0LM  O09  C08  N07  126.67  3.000
 0LM  O09  C08  C10  121.71  3.000
 0LM  N07  C08  C10  111.62  3.000
 0LM  H15  N11  C13  118.12  3.000
 0LM  H15  N11  C10  117.50  3.000
 0LM  C13  N11  C10  124.15  3.000
 0LM  H17  C14  H16  106.60  3.000
 0LM  H17  C14  C15  109.04  3.000
 0LM  H16  C14  C15  109.54  3.000
 0LM  H17  C14  C13  108.40  3.000
 0LM  H16  C14  C13  110.26  3.000
 0LM  C15  C14  C13  112.80  3.000
 0LM  C23  N16  C17  113.43  3.000
 0LM  C17  N16  C15  115.64  3.000
 0LM  C23  N16  C15  113.57  3.000
 0LM  H20  C18  H19  106.42  3.000
 0LM  H20  C18  C17  109.60  3.000
 0LM  H19  C18  C17  109.38  3.000
 0LM  H20  C18  C13  110.07  3.000
 0LM  H19  C18  C13  108.22  3.000
 0LM  C17  C18  C13  112.93  3.000
 0LM  H23  C19  H22  107.40  3.000
 0LM  H23  C19  H21  108.60  3.000
 0LM  H22  C19  H21  106.89  3.000
 0LM  H23  C19  C17  111.67  3.000
 0LM  H22  C19  C17  108.72  3.000
 0LM  H21  C19  C17  113.29  3.000
 0LM  H26  C23  H25  107.39  3.000
 0LM  H26  C23  H24  107.36  3.000
 0LM  H25  C23  H24  105.16  3.000
 0LM  H26  C23  N16  115.54  3.000
 0LM  H25  C23  N16  110.40  3.000
 0LM  H24  C23  N16  110.43  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
 0LM  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 0LM  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 0LM  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 0LM  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 0LM  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 0LM  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 0LM  CONST_07  N07  C05  C06  C01   180.00   0.0  0
 0LM  CONST_08  F25  C03  C02  C01   180.00   0.0  0
 0LM  CONST_09  N07  C05  C04  C03   180.00   0.0  0
 0LM  CONST_10  CL   C02  C03  C04   180.00   0.0  0
 0LM  CONST_11  F25  C03  C04  C05   180.00   0.0  0
 0LM  CONST_12  CL   C02  C01  C06   180.00   0.0  0
 0LM  CONST_13  H13  C06  C01  C02   180.00   0.0  0
 0LM  CONST_14  H12  C04  C03  C02   180.00   0.0  0
 0LM  CONST_15  H11  C01  C02  C03   180.00   0.0  0
 0LM  CONST_16  C08  N07  C05  C04     0.00   0.0  0
 0LM  CONST_17  C08  N07  C05  C06   180.00   0.0  0
 0LM  CONST_18  H14  N07  C05  C04   180.00   0.0  0
 0LM  CONST_19  C05  N07  C08  C10   180.00   0.0  0
 0LM  CONST_20  O12  C10  N11  C13     0.00   0.0  0
 0LM  CONST_21  C08  C10  N11  C13   180.00   0.0  0
 0LM  CONST_22  O09  C08  N07  C05     0.00   0.0  0
 0LM  CONST_23  O12  C10  C08  N07     0.00   0.0  0
 0LM  CONST_24  N11  C10  C08  N07   180.00   0.0  0
 0LM  CONST_25  H15  N11  C10  C08     0.00   0.0  0
 0LM  Var_01    N16  C17  C18  C13    51.73  30.0  1
 0LM  Var_02    N16  C15  C14  C13   -51.76  30.0  1
 0LM  Var_03    C18  C17  N16  C15   -48.79  30.0  1
 0LM  Var_04    C14  C15  N16  C17    48.84  30.0  1
 0LM  Var_05    H24  C23  N16  C15  -170.14  30.0  3
 0LM  Var_06    H8   C22  C15  C14    71.92  30.0  3
 0LM  Var_07    H5   C21  C15  C14    55.42  30.0  3
 0LM  Var_08    H2   C20  C17  N16    46.83  30.0  3
 0LM  Var_09    H21  C19  C17  N16    67.65  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
 0LM  chir_01  C13  C18  C14  N11  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
 0LM  plan-1  C01  0.020
 0LM  plan-1  C02  0.020
 0LM  plan-1  C03  0.020
 0LM  plan-1  C04  0.020
 0LM  plan-1  C05  0.020
 0LM  plan-1  C06  0.020
 0LM  plan-1  N07  0.020
 0LM  plan-1  F25  0.020
 0LM  plan-1  H11  0.020
 0LM  plan-1  H12  0.020
 0LM  plan-1  H13  0.020
 0LM  plan-1  CL   0.020
 0LM  plan-2  C10  0.020
 0LM  plan-2  C13  0.020
 0LM  plan-2  C05  0.020
 0LM  plan-2  N07  0.020
 0LM  plan-2  C08  0.020
 0LM  plan-2  O09  0.020
 0LM  plan-2  N11  0.020
 0LM  plan-2  O12  0.020
 0LM  plan-2  H14  0.020
 0LM  plan-2  H15  0.020

