# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:19:32 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(sc1CO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3
#
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
 0KU  0KU  N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide  ligand  51  28  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0KU
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
 0KU  C01  C   CR6   0  -0.054  -6.8593  -1.0979  -0.1241
 0KU  C02  C   CR16  0  -0.200  -6.3766  -0.8581  -1.4015
 0KU  C03  C   CR16  0  -0.347  -5.0488  -0.5120  -1.5689
 0KU  C04  C   CR6   0   0.390  -4.1919  -0.4021  -0.4726
 0KU  C05  C   CR16  0  -0.313  -4.6911  -0.6448   0.8069
 0KU  C06  C   CR16  0  -0.200  -6.0236  -0.9922   0.9743
 0KU  CL1  CL  CL    0  -0.129  -8.5222  -1.5299   0.0977
 0KU  N08  N   NH1   0  -0.735  -2.8698  -0.0420  -0.7424
 0KU  C09  C   C     0   0.439  -1.8239   0.0260   0.0933
 0KU  C10  C   C     0   0.465  -0.5395   0.4530  -0.6396
 0KU  N11  N   NH1   0  -0.614   0.5166   0.5069   0.1672
 0KU  O12  O   O     0  -0.465  -0.5503   0.7066  -1.8329
 0KU  O13  O   O     0  -0.445  -1.8236  -0.2066   1.2872
 0KU  C14  C   CH1   0  -0.202   1.8472   0.8732  -0.2577
 0KU  C15  C   CH1   0  -0.050   2.3181   2.1487   0.4594
 0KU  C16  C   CR5   0   0.106   2.7883  -0.2665   0.0129
 0KU  C17  C   CH2   0  -0.430   1.4104   3.3448   0.1733
 0KU  C18  C   CH2   0  -0.441   1.9491   4.5927   0.8696
 0KU  C19  C   CH2   0  -0.440   3.4120   4.8332   0.5128
 0KU  C20  C   CH2   0  -0.312   4.2360   3.5751   0.7697
 0KU  N21  N   NH1   0  -0.584   3.7071   2.3885   0.1113
 0KU  N22  N   N     0  -0.406   2.8695  -0.8571   1.1578
 0KU  C23  C   CR5   0   0.312   3.7957  -1.8691   1.1452
 0KU  C24  C   CR5   0  -0.287   4.4300  -2.0437  -0.0488
 0KU  S25  S   S2    0   0.245   3.8314  -0.9017  -1.1930
 0KU  C26  C   CH3   0  -0.732   4.0229  -2.6537   2.3935
 0KU  C27  C   CH2   0  -0.209   5.5065  -2.9918  -0.4484
 0KU  O28  O   OH1   0  -0.665   5.2112  -3.4739  -1.7391
 0KU  H1   H   HCR6  0   0.286  -7.0243  -0.9408  -2.2633
 0KU  H2   H   HCR6  0   0.286  -4.6758  -0.3264  -2.5688
 0KU  H3   H   HCR6  0   0.292  -4.0631  -0.5656   1.6790
 0KU  H4   H   HCR6  0   0.284  -6.4010  -1.1769   1.9707
 0KU  H5   H   HNH1  0   0.426  -2.6568   0.1755  -1.7077
 0KU  H6   H   HNH1  0   0.415   0.3867   0.2454   1.1350
 0KU  H7   H   HCH1  0   0.282   1.8090   1.0671  -1.3325
 0KU  H8   H   HCH1  0   0.231   2.2913   1.9459   1.5383
 0KU  H9   H   HCH2  0   0.216   1.3677   3.5117  -0.9093
 0KU  H10  H   HCH2  0   0.234   0.3891   3.1449   0.5049
 0KU  H12  H   HCH2  0   0.234   1.3405   5.4604   0.6065
 0KU  H11  H   HCH2  0   0.216   1.8563   4.4648   1.9536
 0KU  H13  H   HCH2  0   0.214   3.4937   5.1082  -0.5443
 0KU  H14  H   HCH2  0   0.228   3.8167   5.6702   1.0873
 0KU  H16  H   HCH2  0   0.237   5.2695   3.7167   0.4474
 0KU  H15  H   HCH2  0   0.217   4.2679   3.3747   1.8462
 0KU  H17  H   HNH1  0   0.337   3.7835   2.5134  -0.8938
 0KU  H21  H   HCH3  0   0.253   4.5179  -2.0460   3.1529
 0KU  H19  H   HCH3  0   0.251   3.0748  -2.9910   2.8127
 0KU  H20  H   HCH3  0   0.246   4.6452  -3.5279   2.2156
 0KU  H23  H   HCH2  0   0.232   6.4736  -2.4746  -0.4309
 0KU  H22  H   HCH2  0   0.221   5.5690  -3.7970   0.2933
 0KU  H24  H   HOH1  0   0.462   5.9929  -3.9223  -2.0755

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
 0KU  C19  C20  single    1.526  0.020  1.526
 0KU  C19  C18  single    1.525  0.020  1.525
 0KU  C20  N21  single    1.456  0.020  1.456
 0KU  O28  C27  single    1.409  0.020  1.409
 0KU  C18  C17  single    1.527  0.020  1.527
 0KU  C26  C23  single    1.492  0.020  1.492
 0KU  C27  C24  single    1.489  0.020  1.489
 0KU  C23  C24  aromatic  1.363  0.020  1.363
 0KU  C23  N22  aromatic  1.372  0.020  1.372
 0KU  N21  C15  single    1.452  0.020  1.452
 0KU  C24  S25  aromatic  1.724  0.020  1.724
 0KU  C15  C17  single    1.529  0.020  1.529
 0KU  C15  C14  single    1.537  0.020  1.537
 0KU  N22  C16  aromatic  1.291  0.020  1.291
 0KU  S25  C16  aromatic  1.716  0.020  1.716
 0KU  C16  C14  single    1.503  0.020  1.503
 0KU  C14  N11  single    1.444  0.020  1.444
 0KU  N11  C10  single    1.330  0.020  1.330
 0KU  C10  O12  double    1.220  0.020  1.220
 0KU  C10  C09  single    1.539  0.020  1.539
 0KU  O13  C09  double    1.216  0.020  1.216
 0KU  C09  N08  single    1.341  0.020  1.341
 0KU  N08  C04  single    1.397  0.020  1.397
 0KU  C04  C03  aromatic  1.396  0.020  1.396
 0KU  C04  C05  aromatic  1.395  0.020  1.395
 0KU  C03  C02  aromatic  1.382  0.020  1.382
 0KU  C05  C06  aromatic  1.387  0.020  1.387
 0KU  C02  C01  aromatic  1.386  0.020  1.386
 0KU  C06  C01  aromatic  1.384  0.020  1.384
 0KU  C01  CL1  single    1.732  0.020  1.732
 0KU  C02  H1   single    0.930  0.020  1.080
 0KU  C03  H2   single    0.930  0.020  1.080
 0KU  C05  H3   single    0.930  0.020  1.080
 0KU  C06  H4   single    0.930  0.020  1.080
 0KU  N08  H5   single    0.860  0.020  1.020
 0KU  N11  H6   single    0.860  0.020  1.020
 0KU  C14  H7   single    0.970  0.020  1.090
 0KU  C15  H8   single    0.970  0.020  1.090
 0KU  C17  H9   single    0.970  0.020  1.090
 0KU  C17  H10  single    0.970  0.020  1.090
 0KU  C18  H12  single    0.970  0.020  1.090
 0KU  C18  H11  single    0.970  0.020  1.090
 0KU  C19  H13  single    0.970  0.020  1.090
 0KU  C19  H14  single    0.970  0.020  1.090
 0KU  C20  H16  single    0.970  0.020  1.090
 0KU  C20  H15  single    0.970  0.020  1.090
 0KU  N21  H17  single    0.890  0.020  1.040
 0KU  C26  H21  single    0.970  0.020  1.090
 0KU  C26  H19  single    0.970  0.020  1.090
 0KU  C26  H20  single    0.970  0.020  1.090
 0KU  C27  H23  single    0.970  0.020  1.090
 0KU  C27  H22  single    0.970  0.020  1.090
 0KU  O28  H24  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
 0KU  CL1  C01  C06  119.80  3.000
 0KU  CL1  C01  C02  119.69  3.000
 0KU  C06  C01  C02  120.51  3.000
 0KU  H1   C02  C03  119.87  3.000
 0KU  H1   C02  C01  120.83  3.000
 0KU  C03  C02  C01  119.29  3.000
 0KU  H2   C03  C04  120.01  3.000
 0KU  H2   C03  C02  119.04  3.000
 0KU  C04  C03  C02  120.95  3.000
 0KU  N08  C04  C05  124.12  3.000
 0KU  C05  C04  C03  119.15  3.000
 0KU  N08  C04  C03  116.72  3.000
 0KU  H3   C05  C06  118.72  3.000
 0KU  H3   C05  C04  121.40  3.000
 0KU  C06  C05  C04  119.87  3.000
 0KU  H4   C06  C05  119.29  3.000
 0KU  H4   C06  C01  120.49  3.000
 0KU  C05  C06  C01  120.22  3.000
 0KU  H5   N08  C09  114.80  3.000
 0KU  H5   N08  C04  116.04  3.000
 0KU  C09  N08  C04  129.14  3.000
 0KU  O13  C09  C10  121.34  3.000
 0KU  O13  C09  N08  127.04  3.000
 0KU  C10  C09  N08  111.61  3.000
 0KU  O12  C10  N11  126.29  3.000
 0KU  O12  C10  C09  121.06  3.000
 0KU  N11  C10  C09  112.65  3.000
 0KU  H6   N11  C14  117.76  3.000
 0KU  H6   N11  C10  117.91  3.000
 0KU  C14  N11  C10  124.30  3.000
 0KU  H7   C14  C16  109.49  3.000
 0KU  H7   C14  C15  108.80  3.000
 0KU  C16  C14  C15  110.70  3.000
 0KU  H7   C14  N11  107.59  3.000
 0KU  C16  C14  N11  109.38  3.000
 0KU  C15  C14  N11  110.82  3.000
 0KU  H8   C15  N21  106.82  3.000
 0KU  H8   C15  C17  108.30  3.000
 0KU  N21  C15  C17  113.20  3.000
 0KU  H8   C15  C14  107.32  3.000
 0KU  C17  C15  C14  112.34  3.000
 0KU  N21  C15  C14  108.56  3.000
 0KU  S25  C16  N22  114.56  3.000
 0KU  S25  C16  C14  122.33  3.000
 0KU  N22  C16  C14  123.10  3.000
 0KU  H10  C17  H9   106.93  3.000
 0KU  H10  C17  C18  109.93  3.000
 0KU  H9   C17  C18  109.86  3.000
 0KU  H10  C17  C15  110.81  3.000
 0KU  H9   C17  C15  109.10  3.000
 0KU  C18  C17  C15  110.16  3.000
 0KU  H11  C18  H12  106.50  3.000
 0KU  H11  C18  C19  109.34  3.000
 0KU  H12  C18  C19  110.66  3.000
 0KU  H11  C18  C17  109.02  3.000
 0KU  H12  C18  C17  110.05  3.000
 0KU  C19  C18  C17  111.13  3.000
 0KU  H14  C19  H13  106.70  3.000
 0KU  H14  C19  C20  110.06  3.000
 0KU  H13  C19  C20  109.23  3.000
 0KU  H14  C19  C18  110.67  3.000
 0KU  H13  C19  C18  109.70  3.000
 0KU  C20  C19  C18  110.41  3.000
 0KU  H15  C20  H16  106.63  3.000
 0KU  H15  C20  N21  107.80  3.000
 0KU  H16  C20  N21  108.42  3.000
 0KU  H15  C20  C19  109.40  3.000
 0KU  H16  C20  C19  110.77  3.000
 0KU  N21  C20  C19  113.55  3.000
 0KU  H17  N21  C20  108.66  3.000
 0KU  H17  N21  C15  109.24  3.000
 0KU  C20  N21  C15  111.94  3.000
 0KU  C23  N22  C16  111.83  3.000
 0KU  C26  C23  C24  126.49  3.000
 0KU  C24  C23  N22  114.62  3.000
 0KU  C26  C23  N22  118.89  3.000
 0KU  C27  C24  S25  119.65  3.000
 0KU  S25  C24  C23  109.57  3.000
 0KU  C27  C24  C23  130.76  3.000
 0KU  C24  S25  C16   89.42  3.000
 0KU  H20  C26  H19  108.17  3.000
 0KU  H20  C26  H21  107.57  3.000
 0KU  H19  C26  H21  107.41  3.000
 0KU  H20  C26  C23  111.90  3.000
 0KU  H19  C26  C23  110.61  3.000
 0KU  H21  C26  C23  111.01  3.000
 0KU  H22  C27  H23  106.57  3.000
 0KU  H22  C27  O28  112.35  3.000
 0KU  H23  C27  O28  111.14  3.000
 0KU  H22  C27  C24  109.10  3.000
 0KU  H23  C27  C24  109.44  3.000
 0KU  O28  C27  C24  108.19  3.000
 0KU  H24  O28  C27  108.03  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
 0KU  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 0KU  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 0KU  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 0KU  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 0KU  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 0KU  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 0KU  CONST_07  C24  C23  N22  C16    0.00   0.0  0
 0KU  CONST_08  C23  C24  S25  C16    0.00   0.0  0
 0KU  CONST_09  S25  C24  C23  N22    0.00   0.0  0
 0KU  CONST_10  C24  S25  C16  N22    0.00   0.0  0
 0KU  CONST_11  S25  C16  N22  C23    0.00   0.0  0
 0KU  CONST_12  N08  C04  C03  C02  180.00   0.0  0
 0KU  CONST_13  CL1  C01  C02  C03  180.00   0.0  0
 0KU  CONST_14  CL1  C01  C06  C05  180.00   0.0  0
 0KU  CONST_15  N08  C04  C05  C06  180.00   0.0  0
 0KU  CONST_16  C23  N22  C16  C14  180.00   0.0  0
 0KU  CONST_17  C24  S25  C16  C14  180.00   0.0  0
 0KU  CONST_18  C26  C23  N22  C16  180.00   0.0  0
 0KU  CONST_19  C27  C24  S25  C16  180.00   0.0  0
 0KU  CONST_20  C27  C24  C23  N22  180.00   0.0  0
 0KU  CONST_21  C26  C23  C24  S25  180.00   0.0  0
 0KU  CONST_22  H2   C03  C02  C01  180.00   0.0  0
 0KU  CONST_23  H3   C05  C06  C01  180.00   0.0  0
 0KU  CONST_24  H4   C06  C01  C02  180.00   0.0  0
 0KU  CONST_25  H1   C02  C03  C04  180.00   0.0  0
 0KU  CONST_26  C09  N08  C04  C03  180.00   0.0  0
 0KU  CONST_27  C09  N08  C04  C05    0.00   0.0  0
 0KU  CONST_28  H5   N08  C04  C03    0.00   0.0  0
 0KU  CONST_29  C10  C09  N08  C04  180.00   0.0  0
 0KU  CONST_30  O13  C09  N08  C04    0.00   0.0  0
 0KU  CONST_31  N11  C10  C09  N08  180.00   0.0  0
 0KU  CONST_32  C14  N11  C10  C09  180.00   0.0  0
 0KU  CONST_33  O13  C09  C10  N11    0.00   0.0  0
 0KU  CONST_34  C14  N11  C10  O12    0.00   0.0  0
 0KU  CONST_35  H6   N11  C10  C09    0.00   0.0  0
 0KU  Var_01    C19  C20  N21  C15  -54.87  30.0  1
 0KU  Var_02    C19  C18  C17  C15   53.02  30.0  1
 0KU  Var_03    C20  C19  C18  C17  -52.50  30.0  1
 0KU  Var_04    N21  C20  C19  C18   53.56  30.0  1
 0KU  Var_05    O28  C27  C24  C23  139.21  30.0  2
 0KU  Var_06    H21  C26  C23  N22  -69.66  30.0  2

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
 0KU  chir_01  C14  C15  C16  N11  negativ
 0KU  chir_02  C15  N21  C17  C14  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
 0KU  plan-1  C14  0.020
 0KU  plan-1  C16  0.020
 0KU  plan-1  N22  0.020
 0KU  plan-1  C23  0.020
 0KU  plan-1  C24  0.020
 0KU  plan-1  S25  0.020
 0KU  plan-1  C26  0.020
 0KU  plan-1  C27  0.020
 0KU  plan-2  C01  0.020
 0KU  plan-2  C02  0.020
 0KU  plan-2  C03  0.020
 0KU  plan-2  C04  0.020
 0KU  plan-2  C05  0.020
 0KU  plan-2  C06  0.020
 0KU  plan-2  CL1  0.020
 0KU  plan-2  N08  0.020
 0KU  plan-2  H1   0.020
 0KU  plan-2  H2   0.020
 0KU  plan-2  H3   0.020
 0KU  plan-2  H4   0.020
 0KU  plan-3  C04  0.020
 0KU  plan-3  N08  0.020
 0KU  plan-3  C09  0.020
 0KU  plan-3  C10  0.020
 0KU  plan-3  N11  0.020
 0KU  plan-3  O12  0.020
 0KU  plan-3  O13  0.020
 0KU  plan-3  C14  0.020
 0KU  plan-3  H5   0.020
 0KU  plan-3  H6   0.020

