# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:13:51 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-[(3-chlorophenyl)methyl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(CN2CCOCC2)c1
#
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
 T1S  T1S  4-[(3-chlorophenyl)methyl]morpholine  ligand  28  14  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T1S
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
 T1S  C10   C   C     0  -0.188   4.2118  -0.4182  -0.1554
 T1S  C13   C   C     0  -0.300   1.7610   0.9199  -0.2959
 T1S  C02   C   CR6   0  -0.020  -2.9564  -0.2999   0.4680
 T1S  C03   C   CR16  0  -0.233  -3.1035  -0.9618  -0.7390
 T1S  C04   C   CR16  0  -0.246  -1.9760  -1.5224  -1.3262
 T1S  C05   C   CR16  0  -0.273  -0.7359  -1.4240  -0.7154
 T1S  C06   C   CR6   0   0.079  -0.5985  -0.7563   0.4998
 T1S  C07   C   CH2   0  -0.316   0.7398  -0.6786   1.1892
 T1S  C09   C   C     0  -0.303   3.1214  -0.6380   0.8758
 T1S  C12   C   C     0  -0.187   2.8861   1.1100  -1.2954
 T1S  C14   C   CR16  0  -0.274  -1.7212  -0.1871   1.0890
 T1S  N08   N   NR6   0  -0.423   1.8220  -0.4166   0.2678
 T1S  O11   O   O     0  -0.485   4.1480   0.8784  -0.7079
 T1S  H101  H   H     0   0.237   5.1949  -0.5308   0.3041
 T1S  H102  H   H     0   0.200   4.1160  -1.1762  -0.9455
 T1S  H131  H   H     0   0.201   1.8266   1.6926   0.4898
 T1S  H132  H   H     0   0.245   0.8081   1.0618  -0.8104
 T1S  H031  H   HCR6  0   0.277  -4.0713  -1.0393  -1.2151
 T1S  H041  H   HCR6  0   0.265  -2.0743  -2.0412  -2.2708
 T1S  H051  H   HCR6  0   0.253   0.1377  -1.8570  -1.1850
 T1S  H071  H   HCH2  0   0.217   0.6922   0.0669   2.0006
 T1S  H072  H   HCH2  0   0.259   0.9373  -1.6411   1.6723
 T1S  H091  H   H     0   0.243   3.1810  -1.6658   1.2422
 T1S  H092  H   H     0   0.199   3.2902   0.0279   1.7396
 T1S  H121  H   H     0   0.200   2.7302   0.4331  -2.1475
 T1S  H122  H   H     0   0.236   2.8841   2.1335  -1.6731
 T1S  H141  H   HCR6  0   0.272  -1.6314   0.3476   2.0264
 T1S  CL01  CL  CL    0  -0.134  -4.3466   0.4189   1.2200

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
 T1S  C02  CL01  single    1.736  0.020  1.736
 T1S  C03  C02   aromatic  1.384  0.020  1.384
 T1S  C04  C03   aromatic  1.389  0.020  1.389
 T1S  C05  C04   aromatic  1.386  0.020  1.386
 T1S  C06  C05   aromatic  1.393  0.020  1.393
 T1S  N08  C07   single    1.445  0.020  1.445
 T1S  C09  N08   single    1.452  0.020  1.452
 T1S  C10  C09   single    1.517  0.020  1.517
 T1S  O11  C10   single    1.411  0.020  1.411
 T1S  C12  O11   single    1.411  0.020  1.411
 T1S  C13  C12   single    1.517  0.020  1.517
 T1S  C07  C06   single    1.507  0.020  1.507
 T1S  C14  C06   aromatic  1.390  0.020  1.390
 T1S  C02  C14   aromatic  1.387  0.020  1.387
 T1S  N08  C13   single    1.452  0.020  1.452
 T1S  C10  H101  single    0.970  0.020  1.090
 T1S  C10  H102  single    0.970  0.020  1.090
 T1S  C13  H131  single    0.970  0.020  1.090
 T1S  C13  H132  single    0.970  0.020  1.090
 T1S  C03  H031  single    0.930  0.020  1.080
 T1S  C04  H041  single    0.930  0.020  1.080
 T1S  C05  H051  single    0.930  0.020  1.080
 T1S  C07  H071  single    0.970  0.020  1.090
 T1S  C07  H072  single    0.970  0.020  1.090
 T1S  C09  H091  single    0.970  0.020  1.090
 T1S  C09  H092  single    0.970  0.020  1.090
 T1S  C12  H121  single    0.970  0.020  1.090
 T1S  C12  H122  single    0.970  0.020  1.090
 T1S  C14  H141  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
 T1S  H102  C10  H101  108.08  3.000
 T1S  H102  C10  O11   110.39  3.000
 T1S  H101  C10  O11   107.49  3.000
 T1S  H102  C10  C09   109.03  3.000
 T1S  H101  C10  C09   110.27  3.000
 T1S  O11   C10  C09   111.52  3.000
 T1S  H132  C13  H131  107.23  3.000
 T1S  H132  C13  N08   109.82  3.000
 T1S  H131  C13  N08   111.44  3.000
 T1S  H132  C13  C12   108.70  3.000
 T1S  H131  C13  C12   109.71  3.000
 T1S  N08   C13  C12   109.88  3.000
 T1S  CL01  C02  C14   119.04  3.000
 T1S  C14   C02  C03   121.59  3.000
 T1S  CL01  C02  C03   119.37  3.000
 T1S  H031  C03  C04   120.75  3.000
 T1S  H031  C03  C02   120.89  3.000
 T1S  C04   C03  C02   118.37  3.000
 T1S  H041  C04  C05   120.00  3.000
 T1S  H041  C04  C03   119.25  3.000
 T1S  C05   C04  C03   120.75  3.000
 T1S  H051  C05  C06   119.38  3.000
 T1S  H051  C05  C04   120.18  3.000
 T1S  C06   C05  C04   120.44  3.000
 T1S  C14   C06  C07   120.14  3.000
 T1S  C14   C06  C05   119.10  3.000
 T1S  C07   C06  C05   120.74  3.000
 T1S  H072  C07  H071  106.11  3.000
 T1S  H072  C07  N08   107.79  3.000
 T1S  H071  C07  N08   112.26  3.000
 T1S  H072  C07  C06   108.46  3.000
 T1S  H071  C07  C06   109.46  3.000
 T1S  N08   C07  C06   112.49  3.000
 T1S  H092  C09  H091  107.26  3.000
 T1S  H092  C09  N08   111.88  3.000
 T1S  H091  C09  N08   109.43  3.000
 T1S  H092  C09  C10   109.56  3.000
 T1S  H091  C09  C10   108.97  3.000
 T1S  N08   C09  C10   109.67  3.000
 T1S  H122  C12  H121  108.00  3.000
 T1S  H122  C12  O11   107.44  3.000
 T1S  H121  C12  O11   110.39  3.000
 T1S  H122  C12  C13   110.14  3.000
 T1S  H121  C12  C13   109.17  3.000
 T1S  O11   C12  C13   111.62  3.000
 T1S  H141  C14  C06   120.14  3.000
 T1S  H141  C14  C02   120.11  3.000
 T1S  C06   C14  C02   119.75  3.000
 T1S  C09   N08  C07   112.06  3.000
 T1S  C09   N08  C13   109.91  3.000
 T1S  C07   N08  C13   112.52  3.000
 T1S  C12   O11  C10   110.75  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
 T1S  CONST_01  C05   C04  C03  C02     0.00   0.0  0
 T1S  CONST_02  C05   C06  C14  C02     0.00   0.0  0
 T1S  CONST_03  C06   C14  C02  C03     0.00   0.0  0
 T1S  CONST_04  C06   C05  C04  C03     0.00   0.0  0
 T1S  CONST_05  C14   C02  C03  C04     0.00   0.0  0
 T1S  CONST_06  C14   C06  C05  C04     0.00   0.0  0
 T1S  CONST_07  C07   C06  C14  C02   180.00   0.0  0
 T1S  CONST_08  CL01  C02  C03  C04   180.00   0.0  0
 T1S  CONST_09  C07   C06  C05  C04   180.00   0.0  0
 T1S  CONST_10  CL01  C02  C14  C06   180.00   0.0  0
 T1S  CONST_11  H041  C04  C03  C02   180.00   0.0  0
 T1S  CONST_12  H141  C14  C02  C03   180.00   0.0  0
 T1S  CONST_13  H051  C05  C04  C03   180.00   0.0  0
 T1S  CONST_14  H031  C03  C04  C05   180.00   0.0  0
 T1S  Var_01    C13   N08  C09  C10   -57.03  30.0  1
 T1S  Var_02    C13   C12  O11  C10    57.26  30.0  1
 T1S  Var_03    C12   C13  N08  C09    56.76  30.0  1
 T1S  Var_04    O11   C10  C09  N08    57.69  30.0  1
 T1S  Var_05    O11   C12  C13  N08   -57.05  30.0  1
 T1S  Var_06    C06   C07  N08  C13    68.42  30.0  3
 T1S  Var_07    N08   C07  C06  C05    41.93  30.0  2
 T1S  Var_08    H101  C10  O11  C12  -178.59  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
 T1S  plan-1  C02   0.020
 T1S  plan-1  C03   0.020
 T1S  plan-1  C04   0.020
 T1S  plan-1  C05   0.020
 T1S  plan-1  C06   0.020
 T1S  plan-1  C07   0.020
 T1S  plan-1  C14   0.020
 T1S  plan-1  H031  0.020
 T1S  plan-1  H041  0.020
 T1S  plan-1  H051  0.020
 T1S  plan-1  H141  0.020
 T1S  plan-1  CL01  0.020

