# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 04:43:41 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 1-(1-phenylcyclohexyl)piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCN(CC1)C2(CCCCC2)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
 1PC  1PC  1-(1-phenylcyclohexyl)piperidine  ligand  43  18  .  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_1PC
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
 1PC  CP   C  CH2   0  -0.439  -3.5639   0.0135   1.3392
 1PC  CA   C  CR6   0   0.223   0.8793  -0.0128  -1.4059
 1PC  CB   C  CR16  0  -0.333   2.1895  -0.0111  -1.8966
 1PC  CC   C  CR16  0  -0.241   2.4579  -0.0211  -3.2571
 1PC  CD   C  CR16  0  -0.279   1.4162  -0.0336  -4.1761
 1PC  CE   C  CR16  0  -0.235   0.1111  -0.0353  -3.7103
 1PC  CF   C  CR16  0  -0.339  -0.1507  -0.0252  -2.3440
 1PC  CG   C  CT    0   0.053   0.6138  -0.0048   0.1045
 1PC  CH   C  CH2   0  -0.453   1.3167   1.2264   0.7269
 1PC  CI   C  CH2   0  -0.426   1.2000   1.2621   2.2461
 1PC  CJ   C  CH2   0  -0.430   1.7885   0.0024   2.8715
 1PC  CK   C  CH2   0  -0.426   1.1964  -1.2598   2.2549
 1PC  CL   C  CH2   0  -0.453   1.3118  -1.2345   0.7354
 1PC  NM   N  NT    0  -0.454  -0.7968   0.0005   0.4847
 1PC  CN   C  CH2   0  -0.293  -1.6046  -1.1945   0.3384
 1PC  CO   C  CH2   0  -0.426  -2.6945  -1.2363   1.4036
 1PC  CQ   C  CH2   0  -0.426  -2.6899   1.2610   1.3798
 1PC  CR   C  CH2   0  -0.293  -1.5991   1.1961   0.3164
 1PC  HP1  H  HCH2  0   0.206  -4.1436   0.0057   0.4094
 1PC  HP2  H  HCH2  0   0.227  -4.2884   0.0231   2.1568
 1PC  HB   H  HCR6  0   0.244   3.0278  -0.0027  -1.2113
 1PC  HC   H  HCR6  0   0.250   3.4855  -0.0193  -3.5987
 1PC  HD   H  HCR6  0   0.250   1.6201  -0.0420  -5.2391
 1PC  HE   H  HCR6  0   0.250  -0.7149  -0.0446  -4.4101
 1PC  HF   H  HCR6  0   0.239  -1.1812  -0.0270  -2.0214
 1PC  HH1  H  HCH2  0   0.230   2.3757   1.1782   0.4599
 1PC  HH2  H  HCH2  0   0.239   0.9550   2.1563   0.2838
 1PC  HI1  H  HCH2  0   0.221   1.7187   2.1459   2.6269
 1PC  HI2  H  HCH2  0   0.227   0.1523   1.3637   2.5384
 1PC  HJ1  H  HCH2  0   0.205   2.8730   0.0006   2.7149
 1PC  HJ2  H  HCH2  0   0.224   1.6335   0.0067   3.9534
 1PC  HK1  H  HCH2  0   0.221   1.7128  -2.1424   2.6414
 1PC  HK2  H  HCH2  0   0.227   0.1488  -1.3568   2.5489
 1PC  HL1  H  HCH2  0   0.239   0.9474  -2.1661   0.2983
 1PC  HL2  H  HCH2  0   0.231   2.3708  -1.1907   0.4668
 1PC  HN1  H  HCH2  0   0.241  -0.9898  -2.0883   0.4198
 1PC  HN2  H  HCH2  0   0.192  -2.0886  -1.2524  -0.6513
 1PC  HO1  H  HCH2  0   0.215  -2.2267  -1.3070   2.3905
 1PC  HO2  H  HCH2  0   0.220  -3.3017  -2.1354   1.2701
 1PC  HQ1  H  HCH2  0   0.220  -3.2935   2.1600   1.2301
 1PC  HQ2  H  HCH2  0   0.215  -2.2213   1.3484   2.3650
 1PC  HR1  H  HCH2  0   0.241  -0.9810   2.0889   0.3835
 1PC  HR2  H  HCH2  0   0.192  -2.0809   1.2390  -0.6753

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
 1PC  CP  CO   single    1.524  0.020  1.524
 1PC  CP  CQ   single    1.524  0.020  1.524
 1PC  CP  HP1  single    0.970  0.020  1.090
 1PC  CP  HP2  single    0.970  0.020  1.090
 1PC  CA  CB   aromatic  1.399  0.020  1.399
 1PC  CA  CF   aromatic  1.393  0.020  1.393
 1PC  CA  CG   single    1.534  0.020  1.534
 1PC  CB  CC   aromatic  1.387  0.020  1.387
 1PC  CB  HB   single    0.930  0.020  1.080
 1PC  CC  CD   aromatic  1.389  0.020  1.389
 1PC  CC  HC   single    0.930  0.020  1.080
 1PC  CD  CE   aromatic  1.386  0.020  1.386
 1PC  CD  HD   single    0.930  0.020  1.080
 1PC  CE  CF   aromatic  1.391  0.020  1.391
 1PC  CE  HE   single    0.930  0.020  1.080
 1PC  CF  HF   single    0.930  0.020  1.080
 1PC  CG  CH   single    1.548  0.020  1.548
 1PC  CG  CL   single    1.548  0.020  1.548
 1PC  CG  NM   single    1.461  0.020  1.461
 1PC  CH  CI   single    1.524  0.020  1.524
 1PC  CH  HH1  single    0.970  0.020  1.090
 1PC  CH  HH2  single    0.970  0.020  1.090
 1PC  CI  CJ   single    1.525  0.020  1.525
 1PC  CI  HI1  single    0.970  0.020  1.090
 1PC  CI  HI2  single    0.970  0.020  1.090
 1PC  CJ  CK   single    1.524  0.020  1.524
 1PC  CJ  HJ1  single    0.970  0.020  1.090
 1PC  CJ  HJ2  single    0.970  0.020  1.090
 1PC  CK  CL   single    1.524  0.020  1.524
 1PC  CK  HK1  single    0.970  0.020  1.090
 1PC  CK  HK2  single    0.970  0.020  1.090
 1PC  CL  HL1  single    0.970  0.020  1.090
 1PC  CL  HL2  single    0.970  0.020  1.090
 1PC  NM  CN   single    1.450  0.020  1.450
 1PC  NM  CR   single    1.450  0.020  1.450
 1PC  CN  CO   single    1.525  0.020  1.525
 1PC  CN  HN1  single    0.970  0.020  1.090
 1PC  CN  HN2  single    0.970  0.020  1.090
 1PC  CO  HO1  single    0.970  0.020  1.090
 1PC  CO  HO2  single    0.970  0.020  1.090
 1PC  CQ  CR   single    1.525  0.020  1.525
 1PC  CQ  HQ1  single    0.970  0.020  1.090
 1PC  CQ  HQ2  single    0.970  0.020  1.090
 1PC  CR  HR1  single    0.970  0.020  1.090
 1PC  CR  HR2  single    0.970  0.020  1.090

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
 1PC  HP2  CP  HP1  106.51  3.000
 1PC  HP2  CP  CQ   110.69  3.000
 1PC  HP1  CP  CQ   109.38  3.000
 1PC  HP2  CP  CO   110.73  3.000
 1PC  HP1  CP  CO   109.38  3.000
 1PC  CQ   CP  CO   110.07  3.000
 1PC  CG   CA  CF   122.35  3.000
 1PC  CG   CA  CB   120.50  3.000
 1PC  CF   CA  CB   117.14  3.000
 1PC  HB   CB  CC   118.11  3.000
 1PC  HB   CB  CA   120.20  3.000
 1PC  CC   CB  CA   121.69  3.000
 1PC  HC   CC  CD   120.19  3.000
 1PC  HC   CC  CB   119.54  3.000
 1PC  CD   CC  CB   120.26  3.000
 1PC  HD   CD  CE   120.50  3.000
 1PC  HD   CD  CC   120.56  3.000
 1PC  CE   CD  CC   118.93  3.000
 1PC  HE   CE  CF   119.43  3.000
 1PC  HE   CE  CD   120.08  3.000
 1PC  CF   CE  CD   120.49  3.000
 1PC  HF   CF  CE   118.23  3.000
 1PC  HF   CF  CA   120.29  3.000
 1PC  CE   CF  CA   121.48  3.000
 1PC  NM   CG  CL   109.40  3.000
 1PC  NM   CG  CH   109.32  3.000
 1PC  CL   CG  CH   105.25  3.000
 1PC  NM   CG  CA   115.06  3.000
 1PC  CL   CG  CA   108.61  3.000
 1PC  CH   CG  CA   108.75  3.000
 1PC  HH2  CH  HH1  105.03  3.000
 1PC  HH2  CH  CI   111.06  3.000
 1PC  HH1  CH  CI   108.58  3.000
 1PC  HH2  CH  CG   111.33  3.000
 1PC  HH1  CH  CG   107.85  3.000
 1PC  CI   CH  CG   112.62  3.000
 1PC  HI2  CI  HI1  106.66  3.000
 1PC  HI2  CI  CJ   109.71  3.000
 1PC  HI1  CI  CJ   110.00  3.000
 1PC  HI2  CI  CH   110.02  3.000
 1PC  HI1  CI  CH   109.26  3.000
 1PC  CJ   CI  CH   111.10  3.000
 1PC  HJ2  CJ  HJ1  106.36  3.000
 1PC  HJ2  CJ  CK   110.40  3.000
 1PC  HJ1  CJ  CK   108.98  3.000
 1PC  HJ2  CJ  CI   110.37  3.000
 1PC  HJ1  CJ  CI   108.96  3.000
 1PC  CK   CJ  CI   111.61  3.000
 1PC  HK2  CK  HK1  106.63  3.000
 1PC  HK2  CK  CL   110.03  3.000
 1PC  HK1  CK  CL   109.28  3.000
 1PC  HK2  CK  CJ   109.70  3.000
 1PC  HK1  CK  CJ   110.00  3.000
 1PC  CL   CK  CJ   111.11  3.000
 1PC  HL2  CL  HL1  105.03  3.000
 1PC  HL2  CL  CK   108.60  3.000
 1PC  HL1  CL  CK   111.08  3.000
 1PC  HL2  CL  CG   107.74  3.000
 1PC  HL1  CL  CG   111.35  3.000
 1PC  CK   CL  CG   112.66  3.000
 1PC  CR   NM  CN   111.08  3.000
 1PC  CR   NM  CG   120.48  3.000
 1PC  CN   NM  CG   120.58  3.000
 1PC  HN2  CN  HN1  105.79  3.000
 1PC  HN2  CN  CO   108.16  3.000
 1PC  HN1  CN  CO   109.22  3.000
 1PC  HN2  CN  NM   112.22  3.000
 1PC  HN1  CN  NM   110.78  3.000
 1PC  CO   CN  NM   110.51  3.000
 1PC  HO2  CO  HO1  107.12  3.000
 1PC  HO2  CO  CN   109.53  3.000
 1PC  HO1  CO  CN   109.04  3.000
 1PC  HO2  CO  CP   110.65  3.000
 1PC  HO1  CO  CP   109.57  3.000
 1PC  CN   CO  CP   110.85  3.000
 1PC  HQ2  CQ  HQ1  107.10  3.000
 1PC  HQ2  CQ  CR   108.96  3.000
 1PC  HQ1  CQ  CR   109.54  3.000
 1PC  HQ2  CQ  CP   109.57  3.000
 1PC  HQ1  CQ  CP   110.67  3.000
 1PC  CR   CQ  CP   110.91  3.000
 1PC  HR2  CR  HR1  105.76  3.000
 1PC  HR2  CR  CQ   108.23  3.000
 1PC  HR1  CR  CQ   109.18  3.000
 1PC  HR2  CR  NM   112.21  3.000
 1PC  HR1  CR  NM   110.80  3.000
 1PC  CQ   CR  NM   110.49  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
 1PC  CONST_01  CD  CC  CB  CA     0.00   0.0  0
 1PC  CONST_02  CD  CE  CF  CA     0.00   0.0  0
 1PC  CONST_03  CE  CF  CA  CB     0.00   0.0  0
 1PC  CONST_04  CE  CD  CC  CB     0.00   0.0  0
 1PC  CONST_05  CF  CA  CB  CC     0.00   0.0  0
 1PC  CONST_06  CF  CE  CD  CC     0.00   0.0  0
 1PC  CONST_07  CG  CA  CB  CC   180.00   0.0  0
 1PC  CONST_08  CG  CA  CF  CE   180.00   0.0  0
 1PC  CONST_09  HC  CC  CB  CA   180.00   0.0  0
 1PC  CONST_10  HE  CE  CF  CA   180.00   0.0  0
 1PC  CONST_11  HF  CF  CA  CB   180.00   0.0  0
 1PC  CONST_12  HD  CD  CC  CB   180.00   0.0  0
 1PC  CONST_13  HB  CB  CC  CD   180.00   0.0  0
 1PC  Var_01    NM  CN  CO  CP    56.86  30.0  1
 1PC  Var_02    NM  CR  CQ  CP   -56.76  30.0  1
 1PC  Var_03    CI  CH  CG  CA  -175.56  30.0  1
 1PC  Var_04    CK  CL  CG  CA   175.62  30.0  1
 1PC  Var_05    CN  NM  CG  CA    73.41  30.0  3
 1PC  Var_06    CH  CG  CA  CB    56.67  30.0  2
 1PC  Var_07    CJ  CI  CH  CG    58.08  30.0  1
 1PC  Var_08    CJ  CK  CL  CG   -57.98  30.0  1
 1PC  Var_09    CO  CN  NM  CG   149.35  30.0  1
 1PC  Var_10    CQ  CR  NM  CG  -149.39  30.0  1
 1PC  Var_11    CK  CJ  CI  CH   -52.72  30.0  1
 1PC  Var_12    CL  CK  CJ  CI    52.66  30.0  1
 1PC  Var_13    CQ  CP  CO  CN   -52.37  30.0  1
 1PC  Var_14    CR  CQ  CP  CO    52.35  30.0  1

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
 1PC  plan-1  CA  0.020
 1PC  plan-1  CB  0.020
 1PC  plan-1  CC  0.020
 1PC  plan-1  CD  0.020
 1PC  plan-1  CE  0.020
 1PC  plan-1  CF  0.020
 1PC  plan-1  CG  0.020
 1PC  plan-1  HB  0.020
 1PC  plan-1  HC  0.020
 1PC  plan-1  HD  0.020
 1PC  plan-1  HE  0.020
 1PC  plan-1  HF  0.020

