# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:24:47 2021
#   Inital geometry file: a 87 line input string
#   Ligand name: (1~{S})-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)c1nccn1CCCc2ccc(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
 FY6  FY6  (1~{S})-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol  ligand  35  18  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FY6
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
 FY6  CL1  CL  CL    0  -0.136  -1.4268  14.3995  13.5952
 FY6  C1   C   CR6   0  -0.059  -1.4447  13.9863  11.9098
 FY6  C2   C   CR16  0  -0.199  -2.1045  14.8118  11.0110
 FY6  C3   C   CR16  0  -0.300  -2.1109  14.4742   9.6682
 FY6  C4   C   CR6   0   0.129  -1.4722  13.3257   9.1985
 FY6  C5   C   CR16  0  -0.327  -0.8190  12.5200  10.1255
 FY6  C6   C   CR16  0  -0.192  -0.8000  12.8416  11.4777
 FY6  C7   C   CH2   0  -0.485  -1.5288  13.0080   7.7260
 FY6  C8   C   CH2   0  -0.464  -0.6211  11.8796   7.2598
 FY6  C9   C   CH2   0  -0.310  -0.7075  11.7111   5.7484
 FY6  N10  N   NR5   0  -0.451   0.1268  10.6286   5.2630
 FY6  C11  C   CR5   0   0.450  -0.2507   9.4038   4.8185
 FY6  N12  N   N     0  -0.458   0.7870   8.6699   4.5039
 FY6  C13  C   CR15  0  -0.227   1.8815   9.4473   4.7520
 FY6  C14  C   CR15  0  -0.116   1.4952  10.6645   5.2262
 FY6  C16  C   CH1   0  -0.038  -1.6789   8.9499   4.7419
 FY6  C17  C   CH3   0  -0.697  -2.1714   8.4480   6.0969
 FY6  O18  O   OH1   0  -0.660  -1.7315   7.9455   3.7593
 FY6  H1   H   HCR6  0   0.278  -2.6040  15.7089  11.3510
 FY6  H2   H   HCR6  0   0.259  -2.6259  15.1237   8.9699
 FY6  H3   H   HCR6  0   0.262  -0.3094  11.6189   9.8104
 FY6  H4   H   HCR6  0   0.277  -0.2839  12.2007  12.1798
 FY6  H5   H   HCH2  0   0.251  -1.2874  13.9181   7.1682
 FY6  H6   H   HCH2  0   0.256  -2.5643  12.7693   7.4615
 FY6  H7   H   HCH2  0   0.244  -0.8981  10.9388   7.7427
 FY6  H8   H   HCH2  0   0.249   0.4141  12.0887   7.5431
 FY6  H9   H   HCH2  0   0.271  -0.4010  12.6314   5.2483
 FY6  H10  H   HCH2  0   0.262  -1.7375  11.5203   5.4471
 FY6  H11  H   HCR5  0   0.246   2.8852   9.0932   4.5733
 FY6  H12  H   HCR5  0   0.286   2.0522  11.5358   5.5292
 FY6  H13  H   HCH1  0   0.226  -2.3056   9.8034   4.4465
 FY6  H14  H   HCH3  0   0.236  -2.1239   9.2312   6.8542
 FY6  H15  H   HCH3  0   0.244  -3.2120   8.1242   6.0328
 FY6  H16  H   HCH3  0   0.239  -1.5660   7.6081   6.4394
 FY6  H17  H   HOH1  0   0.454  -2.6360   7.6187   3.7235

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
 FY6  O18  C16  single    1.406  0.020  1.406
 FY6  C16  C11  single    1.501  0.020  1.501
 FY6  C16  C17  single    1.527  0.020  1.527
 FY6  N12  C11  aromatic  1.309  0.020  1.309
 FY6  N12  C13  aromatic  1.365  0.020  1.365
 FY6  C11  N10  aromatic  1.357  0.020  1.357
 FY6  C13  C14  aromatic  1.362  0.020  1.362
 FY6  N10  C14  aromatic  1.369  0.020  1.369
 FY6  N10  C9   single    1.450  0.020  1.450
 FY6  C9   C8   single    1.523  0.020  1.523
 FY6  C8   C7   single    1.521  0.020  1.521
 FY6  C7   C4   single    1.507  0.020  1.507
 FY6  C4   C3   aromatic  1.396  0.020  1.396
 FY6  C4   C5   aromatic  1.391  0.020  1.391
 FY6  C3   C2   aromatic  1.385  0.020  1.385
 FY6  C5   C6   aromatic  1.390  0.020  1.390
 FY6  C2   C1   aromatic  1.387  0.020  1.387
 FY6  C6   C1   aromatic  1.383  0.020  1.383
 FY6  C1   CL1  single    1.735  0.020  1.735
 FY6  C2   H1   single    0.930  0.020  1.080
 FY6  C3   H2   single    0.930  0.020  1.080
 FY6  C5   H3   single    0.930  0.020  1.080
 FY6  C6   H4   single    0.930  0.020  1.080
 FY6  C7   H5   single    0.970  0.020  1.090
 FY6  C7   H6   single    0.970  0.020  1.090
 FY6  C8   H7   single    0.970  0.020  1.090
 FY6  C8   H8   single    0.970  0.020  1.090
 FY6  C9   H9   single    0.970  0.020  1.090
 FY6  C9   H10  single    0.970  0.020  1.090
 FY6  C13  H11  single    0.930  0.020  1.080
 FY6  C14  H12  single    0.930  0.020  1.080
 FY6  C16  H13  single    0.970  0.020  1.090
 FY6  C17  H14  single    0.970  0.020  1.090
 FY6  C17  H15  single    0.970  0.020  1.090
 FY6  C17  H16  single    0.970  0.020  1.090
 FY6  O18  H17  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
 FY6  C6   C1   C2   120.78  3.000
 FY6  C6   C1   CL1  119.72  3.000
 FY6  C2   C1   CL1  119.50  3.000
 FY6  H1   C2   C3   120.33  3.000
 FY6  H1   C2   C1   120.63  3.000
 FY6  C3   C2   C1   119.04  3.000
 FY6  H2   C3   C4   119.59  3.000
 FY6  H2   C3   C2   118.74  3.000
 FY6  C4   C3   C2   121.67  3.000
 FY6  C7   C4   C5   123.13  3.000
 FY6  C5   C4   C3   117.86  3.000
 FY6  C7   C4   C3   119.01  3.000
 FY6  H3   C5   C6   118.00  3.000
 FY6  H3   C5   C4   120.62  3.000
 FY6  C6   C5   C4   121.38  3.000
 FY6  H4   C6   C5   120.06  3.000
 FY6  H4   C6   C1   120.67  3.000
 FY6  C5   C6   C1   119.27  3.000
 FY6  H6   C7   H5   105.47  3.000
 FY6  H6   C7   C8   109.18  3.000
 FY6  H5   C7   C8   109.21  3.000
 FY6  H6   C7   C4   108.50  3.000
 FY6  H5   C7   C4   108.32  3.000
 FY6  C8   C7   C4   115.68  3.000
 FY6  H8   C8   H7   106.86  3.000
 FY6  H8   C8   C9   109.39  3.000
 FY6  H7   C8   C9   109.20  3.000
 FY6  H8   C8   C7   110.09  3.000
 FY6  H7   C8   C7   110.59  3.000
 FY6  C9   C8   C7   110.63  3.000
 FY6  H10  C9   H9   106.63  3.000
 FY6  H10  C9   N10  108.69  3.000
 FY6  H9   C9   N10  108.34  3.000
 FY6  H10  C9   C8   110.32  3.000
 FY6  H9   C9   C8   110.21  3.000
 FY6  N10  C9   C8   112.46  3.000
 FY6  C14  N10  C11  107.03  3.000
 FY6  C14  N10  C9   124.35  3.000
 FY6  C11  N10  C9   128.58  3.000
 FY6  C16  C11  N12  124.93  3.000
 FY6  N12  C11  N10  111.37  3.000
 FY6  C16  C11  N10  123.68  3.000
 FY6  C13  N12  C11  105.81  3.000
 FY6  H11  C13  C14  127.92  3.000
 FY6  H11  C13  N12  121.91  3.000
 FY6  C14  C13  N12  110.16  3.000
 FY6  H12  C14  C13  132.36  3.000
 FY6  H12  C14  N10  122.02  3.000
 FY6  C13  C14  N10  105.62  3.000
 FY6  H13  C16  O18  110.21  3.000
 FY6  H13  C16  C17  108.05  3.000
 FY6  O18  C16  C17  111.92  3.000
 FY6  H13  C16  C11  108.75  3.000
 FY6  C17  C16  C11  111.17  3.000
 FY6  O18  C16  C11  106.70  3.000
 FY6  H16  C17  H15  108.61  3.000
 FY6  H16  C17  H14  108.12  3.000
 FY6  H15  C17  H14  107.18  3.000
 FY6  H16  C17  C16  110.66  3.000
 FY6  H15  C17  C16  110.66  3.000
 FY6  H14  C17  C16  111.48  3.000
 FY6  H17  O18  C16  107.69  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
 FY6  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 FY6  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 FY6  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FY6  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FY6  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 FY6  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 FY6  CONST_07  C13  N12  C11  N10     0.00   0.0  0
 FY6  CONST_08  N12  C13  C14  N10     0.00   0.0  0
 FY6  CONST_09  C14  C13  N12  C11     0.00   0.0  0
 FY6  CONST_10  C13  C14  N10  C11     0.00   0.0  0
 FY6  CONST_11  C14  N10  C11  N12     0.00   0.0  0
 FY6  CONST_12  C3   C2   C1   CL1   180.00   0.0  0
 FY6  CONST_13  C5   C6   C1   CL1   180.00   0.0  0
 FY6  CONST_14  C7   C4   C3   C2    180.00   0.0  0
 FY6  CONST_15  C7   C4   C5   C6    180.00   0.0  0
 FY6  CONST_16  N12  C11  N10  C9    180.00   0.0  0
 FY6  CONST_17  C13  C14  N10  C9    180.00   0.0  0
 FY6  CONST_18  C16  C11  N12  C13   180.00   0.0  0
 FY6  CONST_19  C16  C11  N10  C14   180.00   0.0  0
 FY6  CONST_20  H2   C3   C2   C1    180.00   0.0  0
 FY6  CONST_21  H3   C5   C6   C1    180.00   0.0  0
 FY6  CONST_22  H4   C6   C1   C2    180.00   0.0  0
 FY6  CONST_23  H1   C2   C3   C4    180.00   0.0  0
 FY6  CONST_24  H11  C13  C14  N10   180.00   0.0  0
 FY6  CONST_25  H12  C14  N10  C11   180.00   0.0  0
 FY6  Var_01    C8   C7   C4   C3    170.10  30.0  2
 FY6  Var_02    C11  N10  C9   C8    106.28  30.0  3
 FY6  Var_03    C9   C8   C7   C4   -176.65  30.0  2
 FY6  Var_04    N10  C9   C8   C7   -179.02  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
 FY6  chir_01  C16  O18  C11  C17  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
 FY6  plan-1  C9   0.020
 FY6  plan-1  N10  0.020
 FY6  plan-1  C11  0.020
 FY6  plan-1  N12  0.020
 FY6  plan-1  C13  0.020
 FY6  plan-1  C14  0.020
 FY6  plan-1  C16  0.020
 FY6  plan-1  H11  0.020
 FY6  plan-1  H12  0.020
 FY6  plan-2  CL1  0.020
 FY6  plan-2  C1   0.020
 FY6  plan-2  C2   0.020
 FY6  plan-2  C3   0.020
 FY6  plan-2  C4   0.020
 FY6  plan-2  C5   0.020
 FY6  plan-2  C6   0.020
 FY6  plan-2  C7   0.020
 FY6  plan-2  H1   0.020
 FY6  plan-2  H2   0.020
 FY6  plan-2  H3   0.020
 FY6  plan-2  H4   0.020

