# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 02:50:11 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(NC(=O)C(=O)NC[C@H]2NCCc3ccccc23)ccc1Cl
#
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
 0LZ  0LZ  N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide  ligand  42  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 PERFECT
;

data_comp_0LZ
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
 0LZ  N01  N   NH1   0  -0.626   1.3361  -0.2380   0.3151
 0LZ  C02  C   C     0   0.463   0.2649  -1.0163   0.3196
 0LZ  C03  C   C     0   0.442  -1.0505  -0.2286   0.1934
 0LZ  N04  N   NH1   0  -0.737  -2.1165  -1.0462   0.1688
 0LZ  C05  C   CR6   0   0.412  -3.4652  -0.7245   0.0416
 0LZ  O06  O   O     0  -0.443  -1.0640   0.9852   0.1263
 0LZ  O07  O   O     0  -0.478   0.2593  -2.2362   0.4043
 0LZ  C08  C   CR16  0  -0.359  -4.3671  -1.7884  -0.0329
 0LZ  C09  C   CR16  0  -0.198  -5.7224  -1.5547  -0.1630
 0LZ  C10  C   CR6   0  -0.256  -6.2035  -0.2558  -0.2199
 0LZ  C11  C   CR6   0   0.653  -5.3008   0.7890  -0.1405
 0LZ  C12  C   CR16  0  -0.489  -3.9424   0.5840  -0.0115
 0LZ  CL1  CL  CL    0  -0.091  -7.8857   0.0708  -0.3855
 0LZ  F14  F   F     0  -0.295  -5.7563   2.0418  -0.1880
 0LZ  C15  C   CH2   0  -0.274   2.6917  -0.7292   0.4066
 0LZ  C16  C   CH1   0  -0.168   3.6291   0.2791  -0.2537
 0LZ  N17  N   NH1   0  -0.596   3.3786   1.5836   0.3370
 0LZ  C18  C   CH2   0  -0.317   4.3164   2.5784  -0.1532
 0LZ  C19  C   CH2   0  -0.515   5.7449   2.2548   0.2610
 0LZ  C20  C   CR6   0   0.069   6.0834   0.8042   0.0285
 0LZ  C21  C   CR6   0   0.074   5.0864  -0.1496  -0.2006
 0LZ  C22  C   CR16  0  -0.296   7.4180   0.4016   0.0461
 0LZ  C23  C   CR16  0  -0.257   7.7761  -0.9192  -0.1668
 0LZ  C24  C   CR16  0  -0.258   6.7878  -1.8636  -0.4116
 0LZ  C25  C   CR16  0  -0.306   5.4578  -1.4744  -0.4332
 0LZ  H1   H   HNH1  0   0.409   1.2188   0.7666   0.2773
 0LZ  H2   H   HNH1  0   0.427  -1.8966  -2.0322   0.2379
 0LZ  H3   H   HCR6  0   0.290  -4.0084  -2.8089   0.0093
 0LZ  H4   H   HCR6  0   0.296  -6.4101  -2.3867  -0.2224
 0LZ  H5   H   HCR6  0   0.313  -3.2867   1.4382   0.0455
 0LZ  H7   H   HCH2  0   0.256   2.9798  -0.8771   1.4535
 0LZ  H6   H   HCH2  0   0.265   2.7493  -1.6980  -0.0857
 0LZ  H8   H   HCH1  0   0.263   3.3412   0.3498  -1.3108
 0LZ  H9   H   HNH1  0   0.349   3.4769   1.5159   1.3465
 0LZ  H11  H   HCH2  0   0.234   4.2341   2.6139  -1.2431
 0LZ  H12  H   HCH2  0   0.247   4.0260   3.5620   0.2183
 0LZ  H13  H   HCH2  0   0.249   6.4535   2.8913  -0.2747
 0LZ  H14  H   HCH2  0   0.248   5.8732   2.4879   1.3236
 0LZ  H15  H   HCR6  0   0.246   8.1880   1.1441   0.2234
 0LZ  H16  H   HCR6  0   0.252   8.8192  -1.2083  -0.1503
 0LZ  H17  H   HCR6  0   0.253   7.0498  -2.8987  -0.5888
 0LZ  H18  H   HCR6  0   0.249   4.7026  -2.2231  -0.6387

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
 0LZ  C23  C22  aromatic  1.385  0.020  1.385
 0LZ  C23  C24  aromatic  1.389  0.020  1.389
 0LZ  C22  C20  aromatic  1.394  0.020  1.394
 0LZ  C24  C25  aromatic  1.386  0.020  1.386
 0LZ  C20  C19  single    1.508  0.020  1.508
 0LZ  C20  C21  aromatic  1.399  0.020  1.399
 0LZ  C19  C18  single    1.522  0.020  1.522
 0LZ  C18  N17  single    1.452  0.020  1.452
 0LZ  C25  C21  aromatic  1.395  0.020  1.395
 0LZ  C21  C16  single    1.520  0.020  1.520
 0LZ  C16  N17  single    1.454  0.020  1.454
 0LZ  C16  C15  single    1.527  0.020  1.527
 0LZ  C15  N01  single    1.445  0.020  1.445
 0LZ  N01  C02  single    1.324  0.020  1.324
 0LZ  C02  O07  double    1.223  0.020  1.223
 0LZ  C02  C03  single    1.538  0.020  1.538
 0LZ  O06  C03  double    1.216  0.020  1.216
 0LZ  C03  N04  single    1.344  0.020  1.344
 0LZ  N04  C05  single    1.392  0.020  1.392
 0LZ  C12  C05  aromatic  1.394  0.020  1.394
 0LZ  C12  C11  aromatic  1.380  0.020  1.380
 0LZ  C05  C08  aromatic  1.397  0.020  1.397
 0LZ  F14  C11  single    1.334  0.020  1.334
 0LZ  C11  C10  aromatic  1.383  0.020  1.383
 0LZ  C08  C09  aromatic  1.381  0.020  1.381
 0LZ  C10  C09  aromatic  1.386  0.020  1.386
 0LZ  C10  CL1  single    1.722  0.020  1.722
 0LZ  N01  H1   single    0.860  0.020  1.020
 0LZ  N04  H2   single    0.860  0.020  1.020
 0LZ  C08  H3   single    0.930  0.020  1.080
 0LZ  C09  H4   single    0.930  0.020  1.080
 0LZ  C12  H5   single    0.930  0.020  1.080
 0LZ  C15  H7   single    0.970  0.020  1.090
 0LZ  C15  H6   single    0.970  0.020  1.090
 0LZ  C16  H8   single    0.970  0.020  1.090
 0LZ  N17  H9   single    0.890  0.020  1.040
 0LZ  C18  H11  single    0.970  0.020  1.090
 0LZ  C18  H12  single    0.970  0.020  1.090
 0LZ  C19  H13  single    0.970  0.020  1.090
 0LZ  C19  H14  single    0.970  0.020  1.090
 0LZ  C22  H15  single    0.930  0.020  1.080
 0LZ  C23  H16  single    0.930  0.020  1.080
 0LZ  C24  H17  single    0.930  0.020  1.080
 0LZ  C25  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
 0LZ  H1   N01  C15  116.65  3.000
 0LZ  H1   N01  C02  119.33  3.000
 0LZ  C15  N01  C02  123.99  3.000
 0LZ  O07  C02  C03  120.83  3.000
 0LZ  C03  C02  N01  112.98  3.000
 0LZ  O07  C02  N01  126.18  3.000
 0LZ  O06  C03  N04  126.70  3.000
 0LZ  N04  C03  C02  111.61  3.000
 0LZ  O06  C03  C02  121.69  3.000
 0LZ  H2   N04  C05  116.20  3.000
 0LZ  H2   N04  C03  114.77  3.000
 0LZ  C05  N04  C03  129.02  3.000
 0LZ  C12  C05  C08  119.47  3.000
 0LZ  C08  C05  N04  117.03  3.000
 0LZ  C12  C05  N04  123.51  3.000
 0LZ  H3   C08  C09  119.23  3.000
 0LZ  H3   C08  C05  120.13  3.000
 0LZ  C09  C08  C05  120.64  3.000
 0LZ  H4   C09  C10  119.87  3.000
 0LZ  H4   C09  C08  119.94  3.000
 0LZ  C10  C09  C08  120.19  3.000
 0LZ  CL1  C10  C11  120.00  3.000
 0LZ  CL1  C10  C09  121.38  3.000
 0LZ  C11  C10  C09  118.62  3.000
 0LZ  F14  C11  C12  118.62  3.000
 0LZ  F14  C11  C10  118.99  3.000
 0LZ  C12  C11  C10  122.39  3.000
 0LZ  H5   C12  C11  119.07  3.000
 0LZ  H5   C12  C05  122.23  3.000
 0LZ  C11  C12  C05  118.69  3.000
 0LZ  H6   C15  H7   107.34  3.000
 0LZ  H6   C15  C16  111.09  3.000
 0LZ  H7   C15  C16  109.93  3.000
 0LZ  H6   C15  N01  108.89  3.000
 0LZ  H7   C15  N01  110.68  3.000
 0LZ  C16  C15  N01  108.92  3.000
 0LZ  H8   C16  C21  107.65  3.000
 0LZ  H8   C16  N17  106.75  3.000
 0LZ  C21  C16  N17  113.84  3.000
 0LZ  H8   C16  C15  107.33  3.000
 0LZ  N17  C16  C15  108.13  3.000
 0LZ  C21  C16  C15  112.79  3.000
 0LZ  H9   N17  C18  108.56  3.000
 0LZ  H9   N17  C16  109.09  3.000
 0LZ  C18  N17  C16  111.49  3.000
 0LZ  H12  C18  H11  106.86  3.000
 0LZ  H12  C18  C19  110.42  3.000
 0LZ  H11  C18  C19  110.41  3.000
 0LZ  H12  C18  N17  109.32  3.000
 0LZ  H11  C18  N17  108.06  3.000
 0LZ  C19  C18  N17  111.63  3.000
 0LZ  H14  C19  H13  106.00  3.000
 0LZ  H14  C19  C20  109.15  3.000
 0LZ  H13  C19  C20  109.84  3.000
 0LZ  H14  C19  C18  109.18  3.000
 0LZ  H13  C19  C18  110.57  3.000
 0LZ  C20  C19  C18  111.92  3.000
 0LZ  C22  C20  C21  119.18  3.000
 0LZ  C21  C20  C19  121.43  3.000
 0LZ  C22  C20  C19  119.39  3.000
 0LZ  C25  C21  C20  119.01  3.000
 0LZ  C25  C21  C16  121.14  3.000
 0LZ  C20  C21  C16  119.79  3.000
 0LZ  H15  C22  C23  119.65  3.000
 0LZ  H15  C22  C20  118.95  3.000
 0LZ  C23  C22  C20  121.40  3.000
 0LZ  H16  C23  C24  120.46  3.000
 0LZ  H16  C23  C22  120.10  3.000
 0LZ  C24  C23  C22  119.45  3.000
 0LZ  H17  C24  C25  119.89  3.000
 0LZ  H17  C24  C23  120.45  3.000
 0LZ  C25  C24  C23  119.65  3.000
 0LZ  H18  C25  C24  118.55  3.000
 0LZ  H18  C25  C21  120.15  3.000
 0LZ  C24  C25  C21  121.30  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
 0LZ  CONST_01  C10  C11  C12  C05    0.00   0.0  0
 0LZ  CONST_02  C10  C09  C08  C05    0.00   0.0  0
 0LZ  CONST_03  C11  C12  C05  C08    0.00   0.0  0
 0LZ  CONST_04  C11  C10  C09  C08    0.00   0.0  0
 0LZ  CONST_05  C12  C05  C08  C09    0.00   0.0  0
 0LZ  CONST_06  C12  C11  C10  C09    0.00   0.0  0
 0LZ  CONST_07  C24  C23  C22  C20    0.00   0.0  0
 0LZ  CONST_08  C24  C25  C21  C20    0.00   0.0  0
 0LZ  CONST_09  C23  C22  C20  C21    0.00   0.0  0
 0LZ  CONST_10  C23  C24  C25  C21    0.00   0.0  0
 0LZ  CONST_11  C25  C24  C23  C22    0.00   0.0  0
 0LZ  CONST_12  C25  C21  C20  C22    0.00   0.0  0
 0LZ  CONST_13  C11  C12  C05  N04  180.00   0.0  0
 0LZ  CONST_14  C09  C08  C05  N04  180.00   0.0  0
 0LZ  CONST_15  F14  C11  C12  C05  180.00   0.0  0
 0LZ  CONST_16  CL1  C10  C09  C08  180.00   0.0  0
 0LZ  CONST_17  F14  C11  C10  C09  180.00   0.0  0
 0LZ  CONST_18  CL1  C10  C11  C12  180.00   0.0  0
 0LZ  CONST_19  H4   C09  C08  C05  180.00   0.0  0
 0LZ  CONST_20  H5   C12  C05  C08  180.00   0.0  0
 0LZ  CONST_21  H3   C08  C09  C10  180.00   0.0  0
 0LZ  CONST_22  H18  C25  C21  C16    0.00   0.0  0
 0LZ  CONST_23  H15  C22  C20  C19    0.00   0.0  0
 0LZ  CONST_24  H16  C23  C22  C20  180.00   0.0  0
 0LZ  CONST_25  H17  C24  C25  C21  180.00   0.0  0
 0LZ  CONST_26  C12  C05  N04  C03    0.00   0.0  0
 0LZ  CONST_27  C08  C05  N04  C03  180.00   0.0  0
 0LZ  CONST_28  H2   N04  C05  C08    0.00   0.0  0
 0LZ  CONST_29  C05  N04  C03  C02  180.00   0.0  0
 0LZ  CONST_30  O06  C03  N04  C05    0.00   0.0  0
 0LZ  CONST_31  N04  C03  C02  N01  180.00   0.0  0
 0LZ  CONST_32  C15  N01  C02  C03  180.00   0.0  0
 0LZ  CONST_33  O07  C02  C03  N04    0.00   0.0  0
 0LZ  CONST_34  C15  N01  C02  O07    0.00   0.0  0
 0LZ  CONST_35  H1   N01  C02  C03    0.00   0.0  0
 0LZ  Var_01    C19  C18  N17  C16  -64.17  30.0  1
 0LZ  Var_02    C20  C19  C18  N17   45.95  30.0  1
 0LZ  Var_03    C22  C20  C19  C18  164.81  30.0  1
 0LZ  Var_04    C16  C15  N01  C02  154.02  30.0  1

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
 0LZ  chir_01  C16  C21  N17  C15  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
 0LZ  plan-1  N04  0.020
 0LZ  plan-1  C05  0.020
 0LZ  plan-1  C08  0.020
 0LZ  plan-1  C09  0.020
 0LZ  plan-1  C10  0.020
 0LZ  plan-1  C11  0.020
 0LZ  plan-1  C12  0.020
 0LZ  plan-1  CL1  0.020
 0LZ  plan-1  F14  0.020
 0LZ  plan-1  H3   0.020
 0LZ  plan-1  H4   0.020
 0LZ  plan-1  H5   0.020
 0LZ  plan-2  C16  0.020
 0LZ  plan-2  C19  0.020
 0LZ  plan-2  C20  0.020
 0LZ  plan-2  C21  0.020
 0LZ  plan-2  C22  0.020
 0LZ  plan-2  C23  0.020
 0LZ  plan-2  C24  0.020
 0LZ  plan-2  C25  0.020
 0LZ  plan-2  H15  0.020
 0LZ  plan-2  H16  0.020
 0LZ  plan-2  H17  0.020
 0LZ  plan-2  H18  0.020
 0LZ  plan-3  N01  0.020
 0LZ  plan-3  C02  0.020
 0LZ  plan-3  C03  0.020
 0LZ  plan-3  N04  0.020
 0LZ  plan-3  C05  0.020
 0LZ  plan-3  O06  0.020
 0LZ  plan-3  O07  0.020
 0LZ  plan-3  C15  0.020
 0LZ  plan-3  H1   0.020
 0LZ  plan-3  H2   0.020

