# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:43:40 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(Cl)c2Cl)C(=O)OC)C
#
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
 225  225  'ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate'  ligand  44  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_225
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
 225  C15   C   CH3   0  -0.685   5.2803  -2.4982  -0.6984
 225  C14   C   CH2   0  -0.176   4.3077  -1.3687  -0.9390
 225  O2    O   O2    0  -0.466   3.0273  -1.7863  -0.4516
 225  C13   C   C     0   0.587   2.0036  -0.9501  -0.5852
 225  O1    O   O     0  -0.465   2.1143   0.1315  -1.1240
 225  C2    C   CR6   0  -0.170   0.7300  -1.4341  -0.0505
 225  C1    C   CR6   0   0.358   0.5709  -2.5838   0.6508
 225  C12   C   CH3   0  -0.734   1.6255  -3.5620   1.0788
 225  N1    N   NR16  0  -0.723  -0.6894  -2.9527   1.0401
 225  C5    C   CR6   0   0.362  -1.8423  -2.3423   0.6330
 225  C18   C   CH3   0  -0.727  -3.0840  -3.0856   1.0205
 225  C4    C   CR6   0  -0.165  -1.7678  -1.1815  -0.0636
 225  C16   C   C     0   0.572  -2.9844  -0.5348  -0.5538
 225  O3    O   O     0  -0.471  -4.1202  -0.9515  -0.4529
 225  O4    O   O2    0  -0.458  -2.7061   0.6199  -1.1537
 225  C17   C   CH3   0  -0.416  -3.7871   1.3802  -1.6764
 225  C3    C   CR16  0  -0.383  -0.4355  -0.4936  -0.3019
 225  C6    C   CR6   0   0.288  -0.3099   0.7438   0.5805
 225  C7    C   CR16  0  -0.306  -0.3292   0.5659   1.9612
 225  C8    C   CR16  0  -0.239  -0.2249   1.6311   2.8385
 225  C9    C   CR16  0  -0.248  -0.0991   2.9198   2.3476
 225  C10   C   CR6   0   0.014  -0.0796   3.1192   0.9776
 225  CL1   CL  CL    0  -0.106   0.0711   4.7338   0.3816
 225  C11   C   CR6   0  -0.093  -0.1814   2.0442   0.0940
 225  CL2   CL  CL    0  -0.104  -0.1489   2.3729  -1.5978
 225  H151  H   HCH3  0   0.237   6.2626  -2.2107  -1.0723
 225  H152  H   HCH3  0   0.234   5.3791  -2.7246   0.3631
 225  H153  H   HCH3  0   0.234   4.9760  -3.4056  -1.2203
 225  H141  H   HCH2  0   0.230   4.6262  -0.4634  -0.4175
 225  H142  H   HCH2  0   0.230   4.2424  -1.1348  -2.0036
 225  H121  H   HCH3  0   0.267   2.4249  -3.0762   1.6320
 225  H122  H   HCH3  0   0.253   1.1931  -4.3277   1.7213
 225  H123  H   HCH3  0   0.270   2.0729  -4.0636   0.2233
 225  H181  H   HCH3  0   0.250  -2.8344  -3.9444   1.6420
 225  H182  H   HCH3  0   0.267  -3.7728  -2.4535   1.5750
 225  H183  H   HCH3  0   0.269  -3.6132  -3.4507   0.1422
 225  H171  H   HCH3  0   0.244  -3.3421   2.2842  -2.0825
 225  H172  H   HCH3  0   0.233  -4.3079   0.8459  -2.4716
 225  H173  H   HCH3  0   0.233  -4.5039   1.6487  -0.9001
 225  H7    H   HCR6  0   0.266  -0.4307  -0.4357   2.3593
 225  H8    H   HCR6  0   0.268  -0.2420   1.4630   3.9067
 225  H9    H   HCR6  0   0.284  -0.0187   3.7641   3.0178
 225  H18   H   HNR6  0   0.414  -0.7806  -3.8036   1.5708
 225  H19   H   HCR6  0   0.274  -0.3858  -0.1761  -1.3428

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
 225  C15  C14   single    1.510  0.020  1.510
 225  C15  H151  single    0.970  0.020  1.090
 225  C15  H152  single    0.970  0.020  1.090
 225  C15  H153  single    0.970  0.020  1.090
 225  C14  O2    single    1.432  0.020  1.432
 225  C14  H141  single    0.970  0.020  1.090
 225  C14  H142  single    0.970  0.020  1.090
 225  O2   C13   single    1.329  0.020  1.329
 225  C13  O1    double    1.213  0.020  1.213
 225  C13  C2    single    1.464  0.020  1.464
 225  C2   C1    double    1.356  0.020  1.356
 225  C2   C3    single    1.519  0.020  1.519
 225  C1   C12   single    1.501  0.020  1.501
 225  C1   N1    single    1.370  0.020  1.370
 225  C12  H121  single    0.970  0.020  1.090
 225  C12  H122  single    0.970  0.020  1.090
 225  C12  H123  single    0.970  0.020  1.090
 225  N1   C5    single    1.367  0.020  1.367
 225  C5   C4    double    1.356  0.020  1.356
 225  C5   C18   single    1.498  0.020  1.498
 225  C18  H181  single    0.970  0.020  1.090
 225  C18  H182  single    0.970  0.020  1.090
 225  C18  H183  single    0.970  0.020  1.090
 225  C4   C3    single    1.518  0.020  1.518
 225  C4   C16   single    1.462  0.020  1.462
 225  C16  O4    single    1.331  0.020  1.331
 225  C16  O3    double    1.214  0.020  1.214
 225  O4   C17   single    1.421  0.020  1.421
 225  C17  H171  single    0.970  0.020  1.090
 225  C17  H172  single    0.970  0.020  1.090
 225  C17  H173  single    0.970  0.020  1.090
 225  C3   C6    single    1.525  0.020  1.525
 225  C6   C7    aromatic  1.392  0.020  1.392
 225  C6   C11   aromatic  1.394  0.020  1.394
 225  C7   C8    aromatic  1.384  0.020  1.384
 225  C7   H7    single    0.930  0.020  1.080
 225  C8   C9    aromatic  1.385  0.020  1.385
 225  C8   H8    single    0.930  0.020  1.080
 225  C9   C10   aromatic  1.385  0.020  1.385
 225  C9   H9    single    0.930  0.020  1.080
 225  C10  CL1   single    1.728  0.020  1.728
 225  C10  C11   aromatic  1.395  0.020  1.395
 225  C11  CL2   single    1.724  0.020  1.724
 225  N1   H18   single    0.860  0.020  1.020
 225  C3   H19   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
 225  H153  C15  H152  108.58  3.000
 225  H153  C15  H151  107.88  3.000
 225  H152  C15  H151  107.89  3.000
 225  H153  C15  C14   111.51  3.000
 225  H152  C15  C14   111.65  3.000
 225  H151  C15  C14   109.19  3.000
 225  H142  C14  H141  107.78  3.000
 225  H142  C14  O2    109.93  3.000
 225  H141  C14  O2    109.86  3.000
 225  H142  C14  C15   110.74  3.000
 225  H141  C14  C15   110.86  3.000
 225  O2    C14  C15   107.67  3.000
 225  C13   O2   C14   118.11  3.000
 225  C2    C13  O1    122.44  3.000
 225  C2    C13  O2    115.19  3.000
 225  O1    C13  O2    122.37  3.000
 225  C3    C2   C1    121.37  3.000
 225  C3    C2   C13   113.74  3.000
 225  C1    C2   C13   124.85  3.000
 225  N1    C1   C12   112.95  3.000
 225  N1    C1   C2    118.90  3.000
 225  C12   C1   C2    128.14  3.000
 225  H123  C12  H122  107.64  3.000
 225  H123  C12  H121  107.69  3.000
 225  H122  C12  H121  107.81  3.000
 225  H123  C12  C1    111.42  3.000
 225  H122  C12  C1    110.34  3.000
 225  H121  C12  C1    111.76  3.000
 225  H18   N1   C5    117.26  3.000
 225  H18   N1   C1    117.44  3.000
 225  C5    N1   C1    124.84  3.000
 225  C4    C5   C18   127.10  3.000
 225  C18   C5   N1    113.61  3.000
 225  C4    C5   N1    119.28  3.000
 225  H183  C18  H182  107.38  3.000
 225  H183  C18  H181  107.91  3.000
 225  H182  C18  H181  108.22  3.000
 225  H183  C18  C5    111.14  3.000
 225  H182  C18  C5    111.63  3.000
 225  H181  C18  C5    110.42  3.000
 225  C3    C4   C16   118.49  3.000
 225  C16   C4   C5    120.34  3.000
 225  C3    C4   C5    121.12  3.000
 225  O4    C16  O3    122.07  3.000
 225  O3    C16  C4    126.77  3.000
 225  O4    C16  C4    111.15  3.000
 225  C17   O4   C16   118.09  3.000
 225  H173  C17  H172  109.02  3.000
 225  H173  C17  H171  109.30  3.000
 225  H172  C17  H171  109.31  3.000
 225  H173  C17  O4    111.72  3.000
 225  H172  C17  O4    111.68  3.000
 225  H171  C17  O4    105.73  3.000
 225  H19   C3   C6    108.22  3.000
 225  H19   C3   C4    108.79  3.000
 225  C6    C3   C4    110.43  3.000
 225  H19   C3   C2    107.68  3.000
 225  C6    C3   C2    110.09  3.000
 225  C4    C3   C2    111.53  3.000
 225  C11   C6   C7    117.80  3.000
 225  C11   C6   C3    124.22  3.000
 225  C7    C6   C3    117.97  3.000
 225  H7    C7   C8    119.08  3.000
 225  H7    C7   C6    118.96  3.000
 225  C8    C7   C6    121.96  3.000
 225  H8    C8   C9    119.75  3.000
 225  H8    C8   C7    120.36  3.000
 225  C9    C8   C7    119.90  3.000
 225  H9    C9   C10   120.00  3.000
 225  H9    C9   C8    120.92  3.000
 225  C10   C9   C8    119.08  3.000
 225  C11   C10  CL1   120.52  3.000
 225  C11   C10  C9    120.97  3.000
 225  CL1   C10  C9    118.50  3.000
 225  CL2   C11  C10   118.25  3.000
 225  CL2   C11  C6    121.47  3.000
 225  C10   C11  C6    120.29  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
 225  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 225  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 225  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 225  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 225  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 225  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 225  CONST_07  C8    C7   C6   C3    180.00   0.0  0
 225  CONST_08  C10   C11  C6   C3    180.00   0.0  0
 225  CONST_09  CL2   C11  C6   C3      0.00   0.0  0
 225  CONST_10  CL1   C10  C11  C6    180.00   0.0  0
 225  CONST_11  CL2   C11  C6   C7    180.00   0.0  0
 225  CONST_12  CL1   C10  C9   C8    180.00   0.0  0
 225  CONST_13  CL2   C11  C10  C9    180.00   0.0  0
 225  CONST_14  H7    C7   C6   C3      0.00   0.0  0
 225  CONST_15  H8    C8   C7   C6    180.00   0.0  0
 225  CONST_16  H9    C9   C8   C7    180.00   0.0  0
 225  Var_01    C5    N1   C1   C2      8.89  30.0  1
 225  Var_02    C4    C5   N1   C1     -9.21  30.0  1
 225  Var_03    C3    C2   C1   N1      5.53  30.0  1
 225  Var_04    C3    C4   C5   N1     -4.93  30.0  1
 225  Var_05    C1    C2   C13  O2      6.12  30.0  2
 225  Var_06    O4    C16  C4   C5    176.99  30.0  2
 225  Var_07    H121  C12  C1   C2     53.84  30.0  3
 225  Var_08    H181  C18  C5   N1      5.08  30.0  3
 225  Var_09    C2    C13  O2   C14  -179.26  30.0  3
 225  Var_10    H151  C15  C14  O2    179.31  30.0  3
 225  Var_11    H141  C14  O2   C13    60.45  30.0  1
 225  Var_12    H171  C17  O4   C16   178.05  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
 225  chir_01  C3  C2  C4  C6  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
 225  plan-1  C3   0.020
 225  plan-1  C6   0.020
 225  plan-1  C7   0.020
 225  plan-1  C8   0.020
 225  plan-1  C9   0.020
 225  plan-1  C10  0.020
 225  plan-1  CL1  0.020
 225  plan-1  C11  0.020
 225  plan-1  CL2  0.020
 225  plan-1  H7   0.020
 225  plan-1  H8   0.020
 225  plan-1  H9   0.020
 225  plan-2  C1   0.020
 225  plan-2  N1   0.020
 225  plan-2  C5   0.020
 225  plan-2  H18  0.020
 225  plan-3  O2   0.020
 225  plan-3  C13  0.020
 225  plan-3  O1   0.020
 225  plan-3  C2   0.020
 225  plan-4  C4   0.020
 225  plan-4  C16  0.020
 225  plan-4  O3   0.020
 225  plan-4  O4   0.020

