# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 11:24:45 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3
#
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
 16J  16J  '[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone'  ligand  41  21  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_16J
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
 16J  CAI  C   CH2   0  -0.332   4.5071  -0.5138  -1.4686
 16J  CAG  C   CH2   0  -0.183   5.8513   0.0526  -1.0476
 16J  OAO  O   O2    0  -0.484   6.3710  -0.6490   0.0629
 16J  CAH  C   CH2   0  -0.172   5.4837  -0.6129   1.1573
 16J  CAJ  C   CH2   0  -0.363   4.1177  -1.1868   0.8095
 16J  NAS  N   NT    0  -0.491   3.5699  -0.5061  -0.3575
 16J  CAP  C   C     0   0.707   2.6785   0.5317  -0.2570
 16J  OAA  O   O     0  -0.514   2.7370   1.5163  -0.9825
 16J  NAT  N   NT    0  -0.487   1.7184   0.3951   0.7170
 16J  CAL  C   CH2   0  -0.348   1.0239  -0.8585   0.9572
 16J  CAN  C   CH2   0  -0.300  -0.3013  -0.9159   0.2083
 16J  CAK  C   CH2   0  -0.318   0.8767   1.5330   1.0275
 16J  CAM  C   CH2   0  -0.305  -0.4352   1.4942   0.2651
 16J  NAU  N   NT    0  -0.519  -1.1273   0.2346   0.5121
 16J  CAR  C   CR6   0   0.381  -2.4785   0.1699   0.1816
 16J  CAE  C   CR16  0  -0.333  -3.3553   1.1872   0.5900
 16J  CAC  C   CR16  0  -0.201  -4.7071   1.1337   0.3073
 16J  CAQ  C   CR6   0  -0.072  -5.2240   0.0511  -0.3896
 16J  CLA  CL  CL    0  -0.145  -6.9232  -0.0201  -0.7407
 16J  CAD  C   CR16  0  -0.199  -4.3879  -0.9691  -0.8023
 16J  CAF  C   CR16  0  -0.362  -3.0288  -0.9049  -0.5272
 16J  H1   H   HCH2  0   0.262   4.1054   0.0495  -2.3076
 16J  H2   H   HCH2  0   0.247   4.6319  -1.5498  -1.7987
 16J  H3   H   HCH2  0   0.240   6.5737  -0.0426  -1.8596
 16J  H4   H   HCH2  0   0.207   5.7422   1.1207  -0.8137
 16J  H5   H   HCH2  0   0.243   5.9333  -1.1964   1.9626
 16J  H6   H   HCH2  0   0.205   5.3577   0.4182   1.5190
 16J  H7   H   HCH2  0   0.250   4.2004  -2.2561   0.5942
 16J  H8   H   HCH2  0   0.280   3.4681  -1.0750   1.6740
 16J  H9   H   HCH2  0   0.282   1.6227  -1.7078   0.6387
 16J  H10  H   HCH2  0   0.249   0.8439  -0.9655   2.0306
 16J  H11  H   HCH2  0   0.221  -0.1054  -1.0086  -0.8712
 16J  H12  H   HCH2  0   0.261  -0.8128  -1.8261   0.5245
 16J  H13  H   HCH2  0   0.247   0.6674   1.5132   2.1011
 16J  H14  H   HCH2  0   0.263   1.4011   2.4601   0.8109
 16J  H15  H   HCH2  0   0.259  -1.0457   2.3323   0.5942
 16J  H16  H   HCH2  0   0.227  -0.2433   1.6293  -0.8087
 16J  H17  H   HCR6  0   0.271  -2.9902   2.0315   1.1591
 16J  H18  H   HCR6  0   0.276  -5.3549   1.9316   0.6453
 16J  H19  H   HCR6  0   0.276  -4.7796  -1.8151  -1.3513
 16J  H20  H   HCR6  0   0.277  -2.4073  -1.7112  -0.8900

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
 16J  OAO  CAG  single    1.413  0.020  1.413
 16J  OAO  CAH  single    1.409  0.020  1.409
 16J  CAG  CAI  single    1.518  0.020  1.518
 16J  CAH  CAJ  single    1.522  0.020  1.522
 16J  CAI  NAS  single    1.454  0.020  1.454
 16J  CAJ  NAS  single    1.458  0.020  1.458
 16J  NAS  CAP  single    1.372  0.020  1.372
 16J  CAP  OAA  double    1.224  0.020  1.224
 16J  CAP  NAT  single    1.374  0.020  1.374
 16J  CAF  CAD  aromatic  1.388  0.020  1.388
 16J  CAF  CAR  aromatic  1.400  0.020  1.400
 16J  CAD  CAQ  aromatic  1.382  0.020  1.382
 16J  CAN  CAL  single    1.523  0.020  1.523
 16J  CAN  NAU  single    1.448  0.020  1.448
 16J  CAL  NAT  single    1.453  0.020  1.453
 16J  NAT  CAK  single    1.449  0.020  1.449
 16J  NAU  CAR  single    1.393  0.020  1.393
 16J  NAU  CAM  single    1.458  0.020  1.458
 16J  CAR  CAE  aromatic  1.404  0.020  1.404
 16J  CLA  CAQ  single    1.737  0.020  1.737
 16J  CAQ  CAC  aromatic  1.387  0.020  1.387
 16J  CAK  CAM  single    1.518  0.020  1.518
 16J  CAE  CAC  aromatic  1.382  0.020  1.382
 16J  CAI  H1   single    0.970  0.020  1.090
 16J  CAI  H2   single    0.970  0.020  1.090
 16J  CAG  H3   single    0.970  0.020  1.090
 16J  CAG  H4   single    0.970  0.020  1.090
 16J  CAH  H5   single    0.970  0.020  1.090
 16J  CAH  H6   single    0.970  0.020  1.090
 16J  CAJ  H7   single    0.970  0.020  1.090
 16J  CAJ  H8   single    0.970  0.020  1.090
 16J  CAL  H9   single    0.970  0.020  1.090
 16J  CAL  H10  single    0.970  0.020  1.090
 16J  CAN  H11  single    0.970  0.020  1.090
 16J  CAN  H12  single    0.970  0.020  1.090
 16J  CAK  H13  single    0.970  0.020  1.090
 16J  CAK  H14  single    0.970  0.020  1.090
 16J  CAM  H15  single    0.970  0.020  1.090
 16J  CAM  H16  single    0.970  0.020  1.090
 16J  CAE  H17  single    0.930  0.020  1.080
 16J  CAC  H18  single    0.930  0.020  1.080
 16J  CAD  H19  single    0.930  0.020  1.080
 16J  CAF  H20  single    0.930  0.020  1.080

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
 16J  H2   CAI  H1   107.44  3.000
 16J  H2   CAI  NAS  108.00  3.000
 16J  H1   CAI  NAS  110.42  3.000
 16J  H2   CAI  CAG  109.62  3.000
 16J  H1   CAI  CAG  110.35  3.000
 16J  NAS  CAI  CAG  110.91  3.000
 16J  H4   CAG  H3   108.00  3.000
 16J  H4   CAG  OAO  110.60  3.000
 16J  H3   CAG  OAO  107.35  3.000
 16J  H4   CAG  CAI  109.49  3.000
 16J  H3   CAG  CAI  110.33  3.000
 16J  OAO  CAG  CAI  111.01  3.000
 16J  CAH  OAO  CAG  111.47  3.000
 16J  H6   CAH  H5   107.80  3.000
 16J  H6   CAH  CAJ  109.01  3.000
 16J  H5   CAH  CAJ  109.68  3.000
 16J  H6   CAH  OAO  110.58  3.000
 16J  H5   CAH  OAO  107.45  3.000
 16J  CAJ  CAH  OAO  112.21  3.000
 16J  H8   CAJ  H7   107.59  3.000
 16J  H8   CAJ  NAS  111.35  3.000
 16J  H7   CAJ  NAS  109.10  3.000
 16J  H8   CAJ  CAH  108.41  3.000
 16J  H7   CAJ  CAH  110.22  3.000
 16J  NAS  CAJ  CAH  110.13  3.000
 16J  CAP  NAS  CAJ  122.60  3.000
 16J  CAP  NAS  CAI  118.62  3.000
 16J  CAJ  NAS  CAI  111.54  3.000
 16J  NAT  CAP  OAA  122.22  3.000
 16J  NAT  CAP  NAS  115.51  3.000
 16J  OAA  CAP  NAS  122.27  3.000
 16J  CAK  NAT  CAL  111.37  3.000
 16J  CAK  NAT  CAP  118.66  3.000
 16J  CAL  NAT  CAP  122.46  3.000
 16J  H10  CAL  H9   107.56  3.000
 16J  H10  CAL  CAN  109.61  3.000
 16J  H9   CAL  CAN  107.81  3.000
 16J  H10  CAL  NAT  108.99  3.000
 16J  H9   CAL  NAT  111.25  3.000
 16J  CAN  CAL  NAT  111.54  3.000
 16J  H12  CAN  H11  107.30  3.000
 16J  H12  CAN  NAU  109.55  3.000
 16J  H11  CAN  NAU  111.96  3.000
 16J  H12  CAN  CAL  107.27  3.000
 16J  H11  CAN  CAL  109.29  3.000
 16J  NAU  CAN  CAL  111.29  3.000
 16J  H14  CAK  H13  107.65  3.000
 16J  H14  CAK  CAM  109.80  3.000
 16J  H13  CAK  CAM  109.09  3.000
 16J  H14  CAK  NAT  110.29  3.000
 16J  H13  CAK  NAT  107.89  3.000
 16J  CAM  CAK  NAT  111.98  3.000
 16J  H16  CAM  H15  107.39  3.000
 16J  H16  CAM  NAU  110.76  3.000
 16J  H15  CAM  NAU  110.36  3.000
 16J  H16  CAM  CAK  109.67  3.000
 16J  H15  CAM  CAK  108.26  3.000
 16J  NAU  CAM  CAK  110.32  3.000
 16J  CAR  NAU  CAM  117.42  3.000
 16J  CAM  NAU  CAN  112.33  3.000
 16J  CAR  NAU  CAN  117.81  3.000
 16J  CAF  CAR  CAE  117.26  3.000
 16J  CAE  CAR  NAU  120.22  3.000
 16J  CAF  CAR  NAU  122.49  3.000
 16J  H17  CAE  CAC  117.90  3.000
 16J  H17  CAE  CAR  120.52  3.000
 16J  CAC  CAE  CAR  121.56  3.000
 16J  H18  CAC  CAQ  120.62  3.000
 16J  H18  CAC  CAE  119.55  3.000
 16J  CAQ  CAC  CAE  119.82  3.000
 16J  CAD  CAQ  CLA  120.09  3.000
 16J  CLA  CAQ  CAC  119.87  3.000
 16J  CAD  CAQ  CAC  120.04  3.000
 16J  H19  CAD  CAF  119.42  3.000
 16J  H19  CAD  CAQ  120.65  3.000
 16J  CAF  CAD  CAQ  119.93  3.000
 16J  H20  CAF  CAD  117.52  3.000
 16J  H20  CAF  CAR  121.11  3.000
 16J  CAD  CAF  CAR  121.38  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
 16J  CONST_01  CAQ  CAD  CAF  CAR     0.00   0.0  0
 16J  CONST_02  CAQ  CAC  CAE  CAR     0.00   0.0  0
 16J  CONST_03  CAD  CAF  CAR  CAE     0.00   0.0  0
 16J  CONST_04  CAD  CAQ  CAC  CAE     0.00   0.0  0
 16J  CONST_05  CAF  CAD  CAQ  CAC     0.00   0.0  0
 16J  CONST_06  CAF  CAR  CAE  CAC     0.00   0.0  0
 16J  CONST_07  CAD  CAF  CAR  NAU   180.00   0.0  0
 16J  CONST_08  CAC  CAE  CAR  NAU   180.00   0.0  0
 16J  CONST_09  CLA  CAQ  CAC  CAE   180.00   0.0  0
 16J  CONST_10  CAF  CAD  CAQ  CLA   180.00   0.0  0
 16J  CONST_11  NAT  CAP  NAS  CAI   180.00   0.0  0
 16J  CONST_14  CAK  NAT  CAP  NAS   180.00   0.0  0
 16J  CONST_15  H20  CAF  CAR  NAU     0.00   0.0  0
 16J  CONST_16  H17  CAE  CAR  NAU     0.00   0.0  0
 16J  CONST_17  H19  CAD  CAF  CAR   180.00   0.0  0
 16J  CONST_18  H18  CAC  CAE  CAR   180.00   0.0  0
 16J  CONST_19  OAA  CAP  NAS  CAI     0.00   0.0  0
 16J  CONST_22  CAK  NAT  CAP  OAA     0.00   0.0  0
 16J  Var_01    CAH  CAJ  NAS  CAI    52.77  30.0  1
 16J  Var_02    CAJ  CAH  OAO  CAG    57.65  30.0  1
 16J  Var_03    CAJ  NAS  CAI  CAG   -53.93  30.0  1
 16J  Var_04    NAS  CAI  CAG  OAO    55.89  30.0  1
 16J  Var_05    NAS  CAJ  CAH  OAO   -54.63  30.0  1
 16J  Var_06    NAU  CAN  CAL  NAT   -53.85  30.0  1
 16J  Var_07    NAU  CAM  CAK  NAT    55.19  30.0  1
 16J  Var_08    CAR  NAU  CAN  CAL  -164.25  30.0  1
 16J  Var_09    CAM  CAK  NAT  CAL   -55.54  30.0  1
 16J  Var_10    CAK  NAT  CAL  CAN    54.41  30.0  1
 16J  Var_11    CAF  CAR  NAU  CAN    -5.64  30.0  2
 16J  Var_12    CAK  CAM  NAU  CAN   -54.87  30.0  1
 16J  Var_13    H3   CAG  OAO  CAH  -178.38  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
 16J  plan-1  CAI  0.020
 16J  plan-1  CAJ  0.020
 16J  plan-1  NAS  0.020
 16J  plan-1  CAP  0.020
 16J  plan-1  OAA  0.020
 16J  plan-1  NAT  0.020
 16J  plan-1  CAL  0.020
 16J  plan-1  CAK  0.020
 16J  plan-2  NAU  0.020
 16J  plan-2  CAR  0.020
 16J  plan-2  CAE  0.020
 16J  plan-2  CAC  0.020
 16J  plan-2  CAQ  0.020
 16J  plan-2  CLA  0.020
 16J  plan-2  CAD  0.020
 16J  plan-2  CAF  0.020
 16J  plan-2  H17  0.020
 16J  plan-2  H18  0.020
 16J  plan-2  H19  0.020
 16J  plan-2  H20  0.020

