# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:58:29 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1Cl)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
#
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
 7CM  7CM  3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide  ligand  38  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7CM
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
 7CM  C13   C   CR16  0  -0.351   1.3399  -0.8255   0.7121
 7CM  C17   C   CH2   0  -0.476   3.4968   2.8616   1.4029
 7CM  C21   C   CR16  0  -0.298   3.2826  -1.4354  -0.5622
 7CM  C22   C   CR16  0  -0.252   2.7676  -2.7141  -0.7032
 7CM  O01   O   OS    0  -0.642  -2.8841  -2.6753   1.0286
 7CM  S02   S   S     0   1.364  -1.7506  -2.3925   0.1690
 7CM  C03   C   CR6   0  -0.228  -1.8559  -0.7103  -0.3779
 7CM  C04   C   CR16  0  -0.193  -1.1885  -0.3253  -1.5326
 7CM  C05   C   CR16  0  -0.404  -1.2109   1.0048  -1.9163
 7CM  C06   C   CR16  0  -0.186  -2.5444   0.2067   0.4044
 7CM  C07   C   CR6   0  -0.219  -2.5648   1.5330   0.0133
 7CM  CL1   CL  CL    0  -0.068  -3.4118   2.7110   0.9317
 7CM  C09   C   CR6   0   0.636  -1.8966   1.9179  -1.1414
 7CM  F10   F   F     0  -0.281  -1.9268   3.1946  -1.5042
 7CM  C12   C   CR6   0   0.275   0.8452  -2.1156   0.5703
 7CM  C14   C   CR6   0   0.383   2.5649  -0.4690   0.1491
 7CM  N15   N   NR5   0  -0.584   3.0367   0.8366   0.3257
 7CM  C16   C   CH2   0  -0.289   2.5116   1.6989   1.3806
 7CM  C18   C   CH2   0  -0.586   3.9703   2.9379  -0.0402
 7CM  C19   C   CR5   0   0.531   3.8451   1.5196  -0.5442
 7CM  O20   O   O     0  -0.464   4.3488   1.0704  -1.5529
 7CM  C23   C   CR16  0  -0.273   1.5515  -3.0721  -0.1420
 7CM  O24   O   OS    0  -0.633  -1.4746  -3.2147  -0.9919
 7CM  H131  H   HCR6  0   0.280   0.7488  -0.1019   1.2578
 7CM  H171  H   HCH2  0   0.264   3.0319   3.7795   1.7557
 7CM  H172  H   HCH2  0   0.256   4.3313   2.6291   2.0650
 7CM  H211  H   HCR6  0   0.278   4.2436  -1.2062  -0.9923
 7CM  H221  H   HCR6  0   0.266   3.3399  -3.4512  -1.2504
 7CM  H041  H   HCR6  0   0.303  -0.6532  -1.0435  -2.1371
 7CM  H051  H   HCR6  0   0.309  -0.7016   1.3327  -2.8125
 7CM  H061  H   HCR6  0   0.316  -3.0655  -0.0939   1.3034
 7CM  H111  H   HNC1  0   0.424  -0.5896  -2.0334   2.0537
 7CM  H161  H   HCH2  0   0.269   2.4677   1.1618   2.3277
 7CM  H162  H   HCH2  0   0.244   1.5010   2.0409   1.1355
 7CM  H181  H   HCH2  0   0.280   3.3148   3.5702  -0.6469
 7CM  H182  H   HCH2  0   0.282   4.9873   3.3069  -0.1658
 7CM  H231  H   HCR6  0   0.267   1.1696  -4.0787  -0.2368
 7CM  N11   N   NC1   0  -0.801  -0.4088  -2.4567   1.1484

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
 7CM  C13  C12   aromatic  1.389  0.020  1.389
 7CM  C13  C14   aromatic  1.395  0.020  1.395
 7CM  C17  C16   single    1.524  0.020  1.524
 7CM  C17  C18   single    1.521  0.020  1.521
 7CM  C21  C22   aromatic  1.386  0.020  1.386
 7CM  C21  C14   aromatic  1.398  0.020  1.398
 7CM  C22  C23   aromatic  1.386  0.020  1.386
 7CM  O01  S02   double    1.450  0.020  1.450
 7CM  S02  C03   single    1.772  0.020  1.772
 7CM  S02  N11   single    1.662  0.020  1.662
 7CM  S02  O24   double    1.449  0.020  1.449
 7CM  C03  C04   aromatic  1.388  0.020  1.388
 7CM  C03  C06   aromatic  1.388  0.020  1.388
 7CM  C04  C05   aromatic  1.384  0.020  1.384
 7CM  C05  C09   aromatic  1.380  0.020  1.380
 7CM  C06  C07   aromatic  1.383  0.020  1.383
 7CM  C07  CL1   single    1.717  0.020  1.717
 7CM  C07  C09   aromatic  1.388  0.020  1.388
 7CM  C09  F10   single    1.328  0.020  1.328
 7CM  N11  C12   single    1.422  0.020  1.422
 7CM  C12  C23   aromatic  1.386  0.020  1.386
 7CM  C14  N15   single    1.399  0.020  1.399
 7CM  N15  C16   single    1.460  0.020  1.460
 7CM  N15  C19   single    1.370  0.020  1.370
 7CM  C18  C19   single    1.510  0.020  1.510
 7CM  C19  O20   double    1.214  0.020  1.214
 7CM  C13  H131  single    0.930  0.020  1.080
 7CM  C17  H171  single    0.970  0.020  1.090
 7CM  C17  H172  single    0.970  0.020  1.090
 7CM  C21  H211  single    0.930  0.020  1.080
 7CM  C22  H221  single    0.930  0.020  1.080
 7CM  C04  H041  single    0.930  0.020  1.080
 7CM  C05  H051  single    0.930  0.020  1.080
 7CM  C06  H061  single    0.930  0.020  1.080
 7CM  N11  H111  single    0.890  0.020  1.040
 7CM  C16  H161  single    0.970  0.020  1.090
 7CM  C16  H162  single    0.970  0.020  1.090
 7CM  C18  H181  single    0.970  0.020  1.090
 7CM  C18  H182  single    0.970  0.020  1.090
 7CM  C23  H231  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
 7CM  H131  C13  C14   120.84  3.000
 7CM  H131  C13  C12   118.56  3.000
 7CM  C14   C13  C12   120.60  3.000
 7CM  H172  C17  H171  108.07  3.000
 7CM  H172  C17  C18   110.40  3.000
 7CM  H171  C17  C18   113.48  3.000
 7CM  H172  C17  C16   109.94  3.000
 7CM  H171  C17  C16   111.86  3.000
 7CM  C18   C17  C16   103.04  3.000
 7CM  H211  C21  C14   120.93  3.000
 7CM  H211  C21  C22   119.15  3.000
 7CM  C14   C21  C22   119.92  3.000
 7CM  H221  C22  C23   119.52  3.000
 7CM  H221  C22  C21   118.93  3.000
 7CM  C23   C22  C21   121.54  3.000
 7CM  O24   S02  N11   107.24  3.000
 7CM  O24   S02  C03   107.62  3.000
 7CM  N11   S02  C03   105.45  3.000
 7CM  O24   S02  O01   120.86  3.000
 7CM  N11   S02  O01   105.90  3.000
 7CM  C03   S02  O01   108.76  3.000
 7CM  C06   C03  C04   121.60  3.000
 7CM  C06   C03  S02   118.86  3.000
 7CM  C04   C03  S02   119.44  3.000
 7CM  H041  C04  C05   119.44  3.000
 7CM  H041  C04  C03   121.27  3.000
 7CM  C05   C04  C03   119.29  3.000
 7CM  H051  C05  C09   119.91  3.000
 7CM  H051  C05  C04   120.88  3.000
 7CM  C09   C05  C04   119.21  3.000
 7CM  H061  C06  C07   119.64  3.000
 7CM  H061  C06  C03   121.58  3.000
 7CM  C07   C06  C03   118.78  3.000
 7CM  C09   C07  CL1   119.48  3.000
 7CM  C09   C07  C06   119.60  3.000
 7CM  CL1   C07  C06   120.92  3.000
 7CM  F10   C09  C07   118.88  3.000
 7CM  F10   C09  C05   119.61  3.000
 7CM  C07   C09  C05   121.52  3.000
 7CM  C23   C12  N11   119.52  3.000
 7CM  C23   C12  C13   120.79  3.000
 7CM  N11   C12  C13   119.69  3.000
 7CM  N15   C14  C21   122.41  3.000
 7CM  N15   C14  C13   118.93  3.000
 7CM  C21   C14  C13   118.66  3.000
 7CM  C19   N15  C16   112.12  3.000
 7CM  C19   N15  C14   125.73  3.000
 7CM  C16   N15  C14   121.39  3.000
 7CM  H162  C16  H161  108.14  3.000
 7CM  H162  C16  N15   110.78  3.000
 7CM  H161  C16  N15   110.57  3.000
 7CM  H162  C16  C17   111.20  3.000
 7CM  H161  C16  C17   112.91  3.000
 7CM  N15   C16  C17   103.21  3.000
 7CM  H182  C18  H181  107.43  3.000
 7CM  H182  C18  C19   110.92  3.000
 7CM  H181  C18  C19   107.94  3.000
 7CM  H182  C18  C17   114.66  3.000
 7CM  H181  C18  C17   111.63  3.000
 7CM  C19   C18  C17   104.11  3.000
 7CM  O20   C19  C18   126.20  3.000
 7CM  O20   C19  N15   126.02  3.000
 7CM  C18   C19  N15   107.77  3.000
 7CM  H231  C23  C12   120.51  3.000
 7CM  H231  C23  C22   121.00  3.000
 7CM  C12   C23  C22   118.48  3.000
 7CM  H111  N11  C12   114.79  3.000
 7CM  H111  N11  S02   111.43  3.000
 7CM  C12   N11  S02   117.57  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
 7CM  CONST_01  C22   C23  C12  C13     0.00   0.0  0
 7CM  CONST_02  C22   C21  C14  C13     0.00   0.0  0
 7CM  CONST_03  C12   C23  C22  C21     0.00   0.0  0
 7CM  CONST_04  C12   C13  C14  C21     0.00   0.0  0
 7CM  CONST_05  C09   C05  C04  C03     0.00   0.0  0
 7CM  CONST_06  C09   C07  C06  C03     0.00   0.0  0
 7CM  CONST_07  C07   C06  C03  C04     0.00   0.0  0
 7CM  CONST_08  C07   C09  C05  C04     0.00   0.0  0
 7CM  CONST_09  C06   C03  C04  C05     0.00   0.0  0
 7CM  CONST_10  C06   C07  C09  C05     0.00   0.0  0
 7CM  CONST_11  C23   C12  C13  C14     0.00   0.0  0
 7CM  CONST_12  C23   C22  C21  C14     0.00   0.0  0
 7CM  CONST_13  N15   C14  C21  C22   180.00   0.0  0
 7CM  CONST_14  N15   C14  C13  C12   180.00   0.0  0
 7CM  CONST_15  C18   C19  N15  C14   180.00   0.0  0
 7CM  CONST_16  C18   C19  N15  C16     0.00   0.0  0
 7CM  CONST_17  N11   C12  C23  C22   180.00   0.0  0
 7CM  CONST_18  C05   C04  C03  S02   180.00   0.0  0
 7CM  CONST_19  C07   C06  C03  S02   180.00   0.0  0
 7CM  CONST_20  CL1   C07  C06  C03   180.00   0.0  0
 7CM  CONST_21  F10   C09  C05  C04   180.00   0.0  0
 7CM  CONST_22  CL1   C07  C09  C05   180.00   0.0  0
 7CM  CONST_23  F10   C09  C07  C06   180.00   0.0  0
 7CM  CONST_24  C14   C13  C12  N11   180.00   0.0  0
 7CM  CONST_25  O20   C19  N15  C14     0.00   0.0  0
 7CM  CONST_26  O20   C19  N15  C16   180.00   0.0  0
 7CM  CONST_27  H231  C23  C12  C13   180.00   0.0  0
 7CM  CONST_28  H211  C21  C14  C13   180.00   0.0  0
 7CM  CONST_29  H131  C13  C14  C21   180.00   0.0  0
 7CM  CONST_30  H051  C05  C04  C03   180.00   0.0  0
 7CM  CONST_31  H061  C06  C03  C04   180.00   0.0  0
 7CM  CONST_32  H041  C04  C03  C06   180.00   0.0  0
 7CM  CONST_33  H221  C22  C23  C12   180.00   0.0  0
 7CM  Var_01    C16   N15  C14  C13    18.49  30.0  2
 7CM  Var_02    C14   N15  C16  C17   167.85  30.0  1
 7CM  Var_03    N15   C19  C18  C17    16.46  30.0  1
 7CM  Var_04    C18   C17  C16  N15    30.22  30.0  1
 7CM  Var_05    C19   C18  C17  C16   -28.57  30.0  1
 7CM  Var_06    C04   C03  S02  O01  -158.03  30.0  2
 7CM  Var_07    C12   N11  S02  C03   -60.24  30.0  3

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
 7CM  plan-1  C13   0.020
 7CM  plan-1  C21   0.020
 7CM  plan-1  C22   0.020
 7CM  plan-1  C12   0.020
 7CM  plan-1  C14   0.020
 7CM  plan-1  N15   0.020
 7CM  plan-1  C23   0.020
 7CM  plan-1  H131  0.020
 7CM  plan-1  H211  0.020
 7CM  plan-1  H221  0.020
 7CM  plan-1  H231  0.020
 7CM  plan-1  N11   0.020
 7CM  plan-2  S02   0.020
 7CM  plan-2  C03   0.020
 7CM  plan-2  C04   0.020
 7CM  plan-2  C05   0.020
 7CM  plan-2  C06   0.020
 7CM  plan-2  C07   0.020
 7CM  plan-2  CL1   0.020
 7CM  plan-2  C09   0.020
 7CM  plan-2  F10   0.020
 7CM  plan-2  H041  0.020
 7CM  plan-2  H051  0.020
 7CM  plan-2  H061  0.020
 7CM  plan-3  S02   0.020
 7CM  plan-3  C12   0.020
 7CM  plan-3  H111  0.020
 7CM  plan-3  N11   0.020
 7CM  plan-4  C14   0.020
 7CM  plan-4  N15   0.020
 7CM  plan-4  C16   0.020
 7CM  plan-4  C18   0.020
 7CM  plan-4  C19   0.020
 7CM  plan-4  O20   0.020

