# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:36:55 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 1-methyl-~{N}-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3
#
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
 7UX  7UX  1-methyl-~{N}-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide  ligand  40  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7UX
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
 7UX  C1   C  CR16  0  -0.265   6.9352   0.6381   0.0748
 7UX  C2   C  CR16  0  -0.236   5.9636   1.6254   0.1690
 7UX  C3   C  CR16  0  -0.235   6.5500  -0.6917  -0.0427
 7UX  C4   C  CR16  0  -0.322   4.6190   1.2867   0.1539
 7UX  C5   C  CR16  0  -0.317   5.2071  -1.0328  -0.0702
 7UX  C6   C  CR15  0  -0.028   2.2278  -1.5856   0.4253
 7UX  C7   C  CR6   0   0.140   4.2218  -0.0471   0.0348
 7UX  C8   C  CR5   0  -0.272   2.8112  -0.4211   0.0326
 7UX  C9   C  CR5   0   0.311   0.3867  -0.5695  -0.1627
 7UX  C10  C  C     0   0.575  -2.0248  -1.0419  -0.0076
 7UX  C11  C  CH2   0  -0.418  -4.5054  -1.3560  -0.3482
 7UX  C12  C  CH2   0  -0.426  -3.6309   0.7290   0.7129
 7UX  C13  C  CH2   0  -0.282  -5.8145  -0.6205  -0.5894
 7UX  C14  C  CH2   0  -0.275  -4.9766   1.3771   0.4315
 7UX  C15  C  CH1   0  -0.432  -3.3452  -0.3704  -0.3202
 7UX  N17  N  N     0  -0.392   0.8712  -1.6676   0.3118
 7UX  N18  N  NT    0  -0.407  -6.0458   0.3991   0.4163
 7UX  N19  N  NH1   0  -0.719  -0.9378  -0.2916  -0.3993
 7UX  O20  O  O     0  -0.424  -1.9234  -2.1046   0.5599
 7UX  S21  S  S2    0   0.207   1.5667   0.6576  -0.5146
 7UX  H1   H  HCR6  0   0.260   7.9844   0.9019   0.0897
 7UX  H2   H  HCR6  0   0.262   6.2500   2.6647   0.2629
 7UX  H3   H  HCR6  0   0.262   7.2988  -1.4683  -0.1255
 7UX  H4   H  HCR6  0   0.256   3.8770   2.0702   0.2518
 7UX  H5   H  HCR6  0   0.257   4.9240  -2.0708  -0.1899
 7UX  H6   H  HCR5  0   0.276   2.7709  -2.4289   0.8292
 7UX  H7   H  HCH2  0   0.230  -4.5598  -1.8975   0.5986
 7UX  H8   H  HCH2  0   0.244  -4.3611  -2.0961  -1.1377
 7UX  H9   H  HCH2  0   0.246  -2.8567   1.4988   0.6943
 7UX  H10  H  HCH2  0   0.237  -3.6359   0.2962   1.7171
 7UX  H11  H  HCH2  0   0.186  -5.8078  -0.1891  -1.6073
 7UX  H12  H  HCH2  0   0.238  -6.6413  -1.3339  -0.5595
 7UX  H13  H  HCH2  0   0.240  -5.1874   2.1160   1.2085
 7UX  H14  H  HCH2  0   0.189  -4.9193   1.9311  -0.5236
 7UX  H15  H  HCH1  0   0.267  -3.2701   0.1097  -1.3045
 7UX  H16  H  HCH3  0   0.232  -8.1295   0.2923   0.2858
 7UX  H17  H  HCH3  0   0.232  -7.5042   1.7640   1.0285
 7UX  H18  H  HCH3  0   0.190  -7.4226   1.5607  -0.7281
 7UX  H20  H  HNH1  0   0.430  -1.1390   0.5710  -0.8832
 7UX  C16  C  CH3   0  -0.517  -7.3312   1.0343   0.2355

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
 7UX  C2   C1   aromatic  1.388  0.020  1.388
 7UX  C2   C4   aromatic  1.387  0.020  1.387
 7UX  C1   C3   aromatic  1.389  0.020  1.389
 7UX  C4   C7   aromatic  1.397  0.020  1.397
 7UX  C3   C5   aromatic  1.386  0.020  1.386
 7UX  C7   C5   aromatic  1.398  0.020  1.398
 7UX  C7   C8   single    1.459  0.020  1.459
 7UX  C8   C6   aromatic  1.360  0.020  1.360
 7UX  C8   S21  aromatic  1.735  0.020  1.735
 7UX  C6   N17  aromatic  1.364  0.020  1.364
 7UX  S21  C9   aromatic  1.738  0.020  1.738
 7UX  N17  C9   aromatic  1.291  0.020  1.291
 7UX  C9   N19  single    1.374  0.020  1.374
 7UX  N19  C10  single    1.378  0.020  1.378
 7UX  O20  C10  double    1.209  0.020  1.209
 7UX  C10  C15  single    1.514  0.020  1.514
 7UX  C15  C11  single    1.523  0.020  1.523
 7UX  C15  C12  single    1.535  0.020  1.535
 7UX  C11  C13  single    1.521  0.020  1.521
 7UX  C12  C14  single    1.520  0.020  1.520
 7UX  C13  N18  single    1.451  0.020  1.451
 7UX  C14  N18  single    1.449  0.020  1.449
 7UX  N18  C16  single    1.445  0.020  1.445
 7UX  C1   H1   single    0.930  0.020  1.080
 7UX  C2   H2   single    0.930  0.020  1.080
 7UX  C3   H3   single    0.930  0.020  1.080
 7UX  C4   H4   single    0.930  0.020  1.080
 7UX  C5   H5   single    0.930  0.020  1.080
 7UX  C6   H6   single    0.930  0.020  1.080
 7UX  C11  H7   single    0.970  0.020  1.090
 7UX  C11  H8   single    0.970  0.020  1.090
 7UX  C12  H9   single    0.970  0.020  1.090
 7UX  C12  H10  single    0.970  0.020  1.090
 7UX  C13  H11  single    0.970  0.020  1.090
 7UX  C13  H12  single    0.970  0.020  1.090
 7UX  C14  H13  single    0.970  0.020  1.090
 7UX  C14  H14  single    0.970  0.020  1.090
 7UX  C15  H15  single    0.970  0.020  1.090
 7UX  C16  H16  single    0.970  0.020  1.090
 7UX  C16  H17  single    0.970  0.020  1.090
 7UX  C16  H18  single    0.970  0.020  1.090
 7UX  N19  H20  single    0.860  0.020  1.020

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
 7UX  H1   C1   C3   120.21  3.000
 7UX  H1   C1   C2   120.29  3.000
 7UX  C3   C1   C2   119.50  3.000
 7UX  H2   C2   C4   119.48  3.000
 7UX  H2   C2   C1   120.24  3.000
 7UX  C4   C2   C1   120.27  3.000
 7UX  H3   C3   C5   119.50  3.000
 7UX  H3   C3   C1   120.11  3.000
 7UX  C5   C3   C1   120.39  3.000
 7UX  H4   C4   C7   120.23  3.000
 7UX  H4   C4   C2   119.10  3.000
 7UX  C7   C4   C2   120.66  3.000
 7UX  H5   C5   C7   120.01  3.000
 7UX  H5   C5   C3   119.45  3.000
 7UX  C7   C5   C3   120.54  3.000
 7UX  H6   C6   N17  118.93  3.000
 7UX  H6   C6   C8   124.06  3.000
 7UX  N17  C6   C8   117.00  3.000
 7UX  C8   C7   C5   120.04  3.000
 7UX  C8   C7   C4   121.32  3.000
 7UX  C5   C7   C4   118.64  3.000
 7UX  S21  C8   C7   122.30  3.000
 7UX  S21  C8   C6   108.40  3.000
 7UX  C7   C8   C6   129.31  3.000
 7UX  S21  C9   N19  118.48  3.000
 7UX  N19  C9   N17  126.68  3.000
 7UX  S21  C9   N17  114.84  3.000
 7UX  O20  C10  N19  123.09  3.000
 7UX  O20  C10  C15  124.05  3.000
 7UX  N19  C10  C15  112.82  3.000
 7UX  H8   C11  H7   107.30  3.000
 7UX  H8   C11  C15  110.57  3.000
 7UX  H7   C11  C15  110.06  3.000
 7UX  H8   C11  C13  109.08  3.000
 7UX  H7   C11  C13  109.54  3.000
 7UX  C15  C11  C13  110.23  3.000
 7UX  H10  C12  H9   107.33  3.000
 7UX  H10  C12  C15  109.59  3.000
 7UX  H9   C12  C15  111.18  3.000
 7UX  H10  C12  C14  109.56  3.000
 7UX  H9   C12  C14  108.90  3.000
 7UX  C15  C12  C14  110.22  3.000
 7UX  H12  C13  H11  106.54  3.000
 7UX  H12  C13  N18  108.62  3.000
 7UX  H11  C13  N18  111.41  3.000
 7UX  H12  C13  C11  109.35  3.000
 7UX  H11  C13  C11  109.24  3.000
 7UX  N18  C13  C11  111.54  3.000
 7UX  H14  C14  H13  106.59  3.000
 7UX  H14  C14  N18  111.55  3.000
 7UX  H13  C14  N18  108.75  3.000
 7UX  H14  C14  C12  109.13  3.000
 7UX  H13  C14  C12  109.12  3.000
 7UX  N18  C14  C12  111.55  3.000
 7UX  H15  C15  C12  107.63  3.000
 7UX  H15  C15  C11  108.58  3.000
 7UX  C12  C15  C11  109.51  3.000
 7UX  H15  C15  C10  108.63  3.000
 7UX  C12  C15  C10  109.94  3.000
 7UX  C11  C15  C10  112.41  3.000
 7UX  C9   N17  C6   110.66  3.000
 7UX  C16  N18  C14  111.16  3.000
 7UX  C16  N18  C13  111.35  3.000
 7UX  C14  N18  C13  111.34  3.000
 7UX  H20  N19  C10  116.39  3.000
 7UX  H20  N19  C9   116.59  3.000
 7UX  C10  N19  C9   126.98  3.000
 7UX  C9   S21  C8    89.09  3.000
 7UX  H18  C16  H17  107.64  3.000
 7UX  H18  C16  H16  107.73  3.000
 7UX  H17  C16  H16  107.77  3.000
 7UX  H18  C16  N18  113.15  3.000
 7UX  H17  C16  N18  110.11  3.000
 7UX  H16  C16  N18  110.25  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
 7UX  CONST_01  C7   C4   C2   C1     0.00   0.0  0
 7UX  CONST_02  C7   C5   C3   C1     0.00   0.0  0
 7UX  CONST_03  C5   C3   C1   C2     0.00   0.0  0
 7UX  CONST_04  C5   C7   C4   C2     0.00   0.0  0
 7UX  CONST_05  C8   C7   C4   C2   180.00   0.0  0
 7UX  CONST_06  C4   C2   C1   C3     0.00   0.0  0
 7UX  CONST_07  C4   C7   C5   C3     0.00   0.0  0
 7UX  CONST_08  C8   C7   C5   C3   180.00   0.0  0
 7UX  CONST_13  C9   S21  C8   C6     0.00   0.0  0
 7UX  CONST_14  S21  C9   N17  C6     0.00   0.0  0
 7UX  CONST_15  N17  C6   C8   C7   180.00   0.0  0
 7UX  CONST_16  C9   S21  C8   C7   180.00   0.0  0
 7UX  CONST_17  C9   N17  C6   C8     0.00   0.0  0
 7UX  CONST_18  N17  C9   S21  C8     0.00   0.0  0
 7UX  CONST_19  S21  C8   C6   N17    0.00   0.0  0
 7UX  CONST_20  N19  C9   N17  C6   180.00   0.0  0
 7UX  CONST_21  N19  C9   S21  C8   180.00   0.0  0
 7UX  CONST_22  H4   C4   C2   C1   180.00   0.0  0
 7UX  CONST_23  H5   C5   C3   C1   180.00   0.0  0
 7UX  CONST_24  H3   C3   C1   C2   180.00   0.0  0
 7UX  CONST_25  H2   C2   C1   C3   180.00   0.0  0
 7UX  CONST_26  H1   C1   C2   C4   180.00   0.0  0
 7UX  CONST_27  H6   C6   C8   C7     0.00   0.0  0
 7UX  CONST_28  C15  C10  N19  C9   180.00   0.0  0
 7UX  CONST_29  S21  C9   N19  C10  180.00   0.0  0
 7UX  CONST_30  N17  C9   N19  C10    0.00   0.0  0
 7UX  CONST_31  H20  N19  C9   N17  180.00   0.0  0
 7UX  CONST_32  O20  C10  N19  C9     0.00   0.0  0
 7UX  Var_01    C14  N18  C13  C11   59.17  30.0  1
 7UX  Var_02    C13  N18  C14  C12  -58.99  30.0  1
 7UX  Var_03    N18  C13  C11  C15  -57.17  30.0  1
 7UX  Var_04    N18  C14  C12  C15   56.64  30.0  1
 7UX  Var_05    H16  C16  N18  C13   58.60  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
 7UX  chir_01  C15  C10  C11  C12  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
 7UX  plan-1  C6   0.020
 7UX  plan-1  C7   0.020
 7UX  plan-1  C8   0.020
 7UX  plan-1  C9   0.020
 7UX  plan-1  N17  0.020
 7UX  plan-1  N19  0.020
 7UX  plan-1  S21  0.020
 7UX  plan-1  H6   0.020
 7UX  plan-2  C1   0.020
 7UX  plan-2  C2   0.020
 7UX  plan-2  C3   0.020
 7UX  plan-2  C4   0.020
 7UX  plan-2  C5   0.020
 7UX  plan-2  C7   0.020
 7UX  plan-2  C8   0.020
 7UX  plan-2  H1   0.020
 7UX  plan-2  H2   0.020
 7UX  plan-2  H3   0.020
 7UX  plan-2  H4   0.020
 7UX  plan-2  H5   0.020
 7UX  plan-3  C9   0.020
 7UX  plan-3  C10  0.020
 7UX  plan-3  C15  0.020
 7UX  plan-3  N19  0.020
 7UX  plan-3  O20  0.020
 7UX  plan-3  H20  0.020

