# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:46:16 2021
#   Inital geometry file: a 85 line input string
#   Ligand name: (2R)-1-[(4-chlorophenyl)(methyl)amino]-3-(1H-imidazol-1-yl)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C[C@@H](O)Cn1ccnc1)c2ccc(Cl)cc2
#
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
 PJ1  PJ1  (2R)-1-[(4-chlorophenyl)(methyl)amino]-3-(1H-imidazol-1-yl)propan-2-ol  ligand  34  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PJ1
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
 PJ1  C1    C   CR6   0   0.386  -1.0306  18.5794  -14.7211
 PJ1  C3    C   CR16  0  -0.366  -2.1794  17.9468  -14.2183
 PJ1  C11   C   CH2   0  -0.325   3.3325  20.3223  -15.1217
 PJ1  C15   C   CR15  0  -0.110   5.6629  19.4489  -14.7835
 PJ1  C16   C   CR15  0   0.102   4.9895  19.6303  -16.8521
 PJ1  C17   C   CR15  0  -0.219   6.6247  19.0054  -15.6452
 PJ1  C10   C   CR6   0  -0.079  -3.3763  18.3605  -16.2562
 PJ1  C4    C   CR16  0  -0.338  -1.1015  19.0903  -16.0301
 PJ1  C5    C   CH2   0  -0.351   1.0902  19.7233  -14.1955
 PJ1  C6    C   CH3   0  -0.552   0.1818  18.0270  -12.6772
 PJ1  C7    C   CR16  0  -0.198  -3.3333  17.8341  -14.9776
 PJ1  C8    C   CR16  0  -0.202  -2.2578  18.9893  -16.7814
 PJ1  C9    C   CH1   0   0.042   2.3926  19.1783  -14.7808
 PJ1  N14   N   NR5   0  -0.395   4.6228  19.8540  -15.5730
 PJ1  N18   N   N     0  -0.459   6.1937  19.1258  -16.9365
 PJ1  N2    N   NT    0  -0.518   0.1201  18.6707  -13.9695
 PJ1  O12   O   OH1   0  -0.657   2.1720  18.4430  -15.9572
 PJ1  CL13  CL  CL    0  -0.151  -4.8249  18.2248  -17.2067
 PJ1  H1    H   HCR6  0   0.275  -2.1939  17.5385  -13.2178
 PJ1  H3    H   HCH2  0   0.273   2.8977  20.9399  -15.9095
 PJ1  H4    H   HCR5  0   0.287   5.6302  19.5169  -13.7087
 PJ1  H5    H   HCR5  0   0.275   4.3391  19.8634  -17.6817
 PJ1  H6    H   HCR5  0   0.249   7.6005  18.6139  -15.4016
 PJ1  H7    H   HCR6  0   0.264  -0.2362  19.5440  -16.4919
 PJ1  H8    H   HCH2  0   0.266   1.3059  20.2233  -13.2461
 PJ1  H9    H   HCH2  0   0.259   0.6714  20.4899  -14.8499
 PJ1  H10   H   HCH3  0   0.260   1.2076  18.0526  -12.3148
 PJ1  H11   H   HCH3  0   0.232  -0.4516  18.5115  -11.9256
 PJ1  H12   H   HCH3  0   0.248  -0.1085  16.9786  -12.7444
 PJ1  H13   H   HCR6  0   0.274  -4.1992  17.3413  -14.5559
 PJ1  H14   H   HCR6  0   0.273  -2.2740  19.3920  -17.7856
 PJ1  H15   H   HCH1  0   0.219   2.8780  18.5511  -14.0174
 PJ1  H16   H   HOH1  0   0.456   1.6083  17.6936  -15.7349
 PJ1  H2    H   HCH2  0   0.279   3.4751  20.9611  -14.2498

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
 PJ1  CL13  C10  single    1.738  0.020  1.738
 PJ1  C16   N18  aromatic  1.308  0.020  1.308
 PJ1  C16   N14  aromatic  1.349  0.020  1.349
 PJ1  C8    C10  aromatic  1.386  0.020  1.386
 PJ1  C8    C4   aromatic  1.383  0.020  1.383
 PJ1  N18   C17  aromatic  1.367  0.020  1.367
 PJ1  C10   C7   aromatic  1.383  0.020  1.383
 PJ1  C4    C1   aromatic  1.407  0.020  1.407
 PJ1  N14   C11  single    1.445  0.020  1.445
 PJ1  N14   C15  aromatic  1.367  0.020  1.367
 PJ1  C11   C9   single    1.519  0.020  1.519
 PJ1  O12   C9   single    1.405  0.020  1.405
 PJ1  C17   C15  aromatic  1.365  0.020  1.365
 PJ1  C7    C3   aromatic  1.386  0.020  1.386
 PJ1  C9    C5   single    1.528  0.020  1.528
 PJ1  C1    C3   aromatic  1.404  0.020  1.404
 PJ1  C1    N2   single    1.377  0.020  1.377
 PJ1  C5    N2   single    1.449  0.020  1.449
 PJ1  N2    C6   single    1.445  0.020  1.445
 PJ1  C3    H1   single    0.930  0.020  1.080
 PJ1  C11   H2   single    0.970  0.020  1.090
 PJ1  C11   H3   single    0.970  0.020  1.090
 PJ1  C15   H4   single    0.930  0.020  1.080
 PJ1  C16   H5   single    0.930  0.020  1.080
 PJ1  C17   H6   single    0.930  0.020  1.080
 PJ1  C4    H7   single    0.930  0.020  1.080
 PJ1  C5    H8   single    0.970  0.020  1.090
 PJ1  C5    H9   single    0.970  0.020  1.090
 PJ1  C6    H10  single    0.970  0.020  1.090
 PJ1  C6    H11  single    0.970  0.020  1.090
 PJ1  C6    H12  single    0.970  0.020  1.090
 PJ1  C7    H13  single    0.930  0.020  1.080
 PJ1  C8    H14  single    0.930  0.020  1.080
 PJ1  C9    H15  single    0.970  0.020  1.090
 PJ1  O12   H16  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
 PJ1  N2    C1   C4   121.71  3.000
 PJ1  N2    C1   C3   121.18  3.000
 PJ1  C4    C1   C3   117.10  3.000
 PJ1  H1    C3   C7   117.73  3.000
 PJ1  H1    C3   C1   120.84  3.000
 PJ1  C7    C3   C1   121.43  3.000
 PJ1  H3    C11  H2   107.32  3.000
 PJ1  H3    C11  N14  108.28  3.000
 PJ1  H2    C11  N14  108.84  3.000
 PJ1  H3    C11  C9   109.98  3.000
 PJ1  H2    C11  C9   110.05  3.000
 PJ1  N14   C11  C9   112.24  3.000
 PJ1  H4    C15  N14  122.30  3.000
 PJ1  H4    C15  C17  132.17  3.000
 PJ1  N14   C15  C17  105.53  3.000
 PJ1  H5    C16  N18  126.03  3.000
 PJ1  H5    C16  N14  121.93  3.000
 PJ1  N18   C16  N14  112.04  3.000
 PJ1  H6    C17  N18  122.03  3.000
 PJ1  H6    C17  C15  127.76  3.000
 PJ1  N18   C17  C15  110.21  3.000
 PJ1  CL13  C10  C8   120.04  3.000
 PJ1  C8    C10  C7   119.84  3.000
 PJ1  CL13  C10  C7   120.11  3.000
 PJ1  H7    C4   C8   117.91  3.000
 PJ1  H7    C4   C1   120.65  3.000
 PJ1  C8    C4   C1   121.41  3.000
 PJ1  H9    C5   H8   105.96  3.000
 PJ1  H9    C5   N2   110.29  3.000
 PJ1  H8    C5   N2   109.18  3.000
 PJ1  H9    C5   C9   110.35  3.000
 PJ1  H8    C5   C9   109.10  3.000
 PJ1  N2    C5   C9   111.79  3.000
 PJ1  H12   C6   H11  108.28  3.000
 PJ1  H12   C6   H10  107.11  3.000
 PJ1  H11   C6   H10  107.82  3.000
 PJ1  H12   C6   N2   111.23  3.000
 PJ1  H11   C6   N2   113.06  3.000
 PJ1  H10   C6   N2   109.13  3.000
 PJ1  H13   C7   C10  120.58  3.000
 PJ1  H13   C7   C3   119.33  3.000
 PJ1  C10   C7   C3   120.09  3.000
 PJ1  H14   C8   C4   119.31  3.000
 PJ1  H14   C8   C10  120.55  3.000
 PJ1  C4    C8   C10  120.13  3.000
 PJ1  H15   C9   O12  110.60  3.000
 PJ1  H15   C9   C5   108.26  3.000
 PJ1  O12   C9   C5   111.94  3.000
 PJ1  H15   C9   C11  108.16  3.000
 PJ1  C5    C9   C11  110.16  3.000
 PJ1  O12   C9   C11  107.66  3.000
 PJ1  C16   N14  C15  106.95  3.000
 PJ1  C15   N14  C11  126.51  3.000
 PJ1  C16   N14  C11  126.34  3.000
 PJ1  C17   N18  C16  105.27  3.000
 PJ1  C6    N2   C5   115.75  3.000
 PJ1  C6    N2   C1   119.61  3.000
 PJ1  C5    N2   C1   121.48  3.000
 PJ1  H16   O12  C9   107.80  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
 PJ1  CONST_01  C10   C8   C4   C1      0.00   0.0  0
 PJ1  CONST_02  C10   C7   C3   C1      0.00   0.0  0
 PJ1  CONST_03  C8    C10  C7   C3      0.00   0.0  0
 PJ1  CONST_04  C8    C4   C1   C3      0.00   0.0  0
 PJ1  CONST_05  N18   C16  N14  C15     0.00   0.0  0
 PJ1  CONST_06  C16   N18  C17  C15     0.00   0.0  0
 PJ1  CONST_07  C17   C15  N14  C16     0.00   0.0  0
 PJ1  CONST_08  N14   C16  N18  C17     0.00   0.0  0
 PJ1  CONST_09  C7    C10  C8   C4      0.00   0.0  0
 PJ1  CONST_10  C7    C3   C1   C4      0.00   0.0  0
 PJ1  CONST_11  N18   C17  C15  N14     0.00   0.0  0
 PJ1  CONST_12  CL13  C10  C7   C3    180.00   0.0  0
 PJ1  CONST_13  N18   C16  N14  C11   180.00   0.0  0
 PJ1  CONST_14  C17   C15  N14  C11   180.00   0.0  0
 PJ1  CONST_15  CL13  C10  C8   C4    180.00   0.0  0
 PJ1  CONST_16  N2    C1   C3   C7    180.00   0.0  0
 PJ1  CONST_17  N2    C1   C4   C8    180.00   0.0  0
 PJ1  CONST_18  H14   C8   C4   C1    180.00   0.0  0
 PJ1  CONST_19  H13   C7   C3   C1    180.00   0.0  0
 PJ1  CONST_20  H7    C4   C1   C3    180.00   0.0  0
 PJ1  CONST_21  H5    C16  N14  C15   180.00   0.0  0
 PJ1  CONST_22  H6    C17  N18  C16   180.00   0.0  0
 PJ1  CONST_23  H4    C15  N14  C16   180.00   0.0  0
 PJ1  CONST_24  H1    C3   C7   C10   180.00   0.0  0
 PJ1  CONST_26  C6    N2   C1   C3      0.00   0.0  0
 PJ1  CONST_28  C6    N2   C1   C4    180.00   0.0  0
 PJ1  Var_01    C9    C11  N14  C15   -81.71  30.0  2
 PJ1  Var_02    C9    C5   N2   C1   -111.12  30.0  2
 PJ1  Var_03    H10   C6   N2   C1    169.96  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
 PJ1  chir_01  C9  C11  O12  C5  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
 PJ1  plan-1  C11   0.020
 PJ1  plan-1  C15   0.020
 PJ1  plan-1  C16   0.020
 PJ1  plan-1  C17   0.020
 PJ1  plan-1  N14   0.020
 PJ1  plan-1  N18   0.020
 PJ1  plan-1  H4    0.020
 PJ1  plan-1  H5    0.020
 PJ1  plan-1  H6    0.020
 PJ1  plan-2  C1    0.020
 PJ1  plan-2  C3    0.020
 PJ1  plan-2  C10   0.020
 PJ1  plan-2  C4    0.020
 PJ1  plan-2  C7    0.020
 PJ1  plan-2  C8    0.020
 PJ1  plan-2  N2    0.020
 PJ1  plan-2  CL13  0.020
 PJ1  plan-2  H1    0.020
 PJ1  plan-2  H7    0.020
 PJ1  plan-2  H13   0.020
 PJ1  plan-2  H14   0.020
 PJ1  plan-3  C1    0.020
 PJ1  plan-3  C5    0.020
 PJ1  plan-3  C6    0.020
 PJ1  plan-3  N2    0.020

