# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 09:21:26 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4
#
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
 6QP  6QP  2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide  ligand  50  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6QP
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
 6QP  C10  C   CH2   0  -0.154   5.2795   3.3475   1.0674
 6QP  C15  C   CR6   0  -0.226   2.2302  -1.7152  -1.0589
 6QP  C17  C   CR16  0  -0.403   0.2428  -2.6201  -2.0352
 6QP  C20  C   CR16  0  -0.403   1.3272  -3.7491  -0.1797
 6QP  C21  C   CR16  0  -0.190   2.2979  -2.7651  -0.1501
 6QP  C24  C   CR16  0  -0.357   0.7290   3.2092   0.2301
 6QP  C26  C   CR6   0  -0.217  -4.0280  -0.2498   0.4338
 6QP  O01  O   O     0  -0.433  -3.3834   2.0061   0.0809
 6QP  C02  C   C     0   0.489  -3.0331   0.8726   0.3407
 6QP  C04  C   CR6   0   0.382  -0.5749   1.1995   0.4594
 6QP  C05  C   CR16  0  -0.383   0.6064   0.4716   0.5276
 6QP  C06  C   CR66  0   0.213   1.8379   1.0929   0.3939
 6QP  C07  C   CR66  0   0.397   1.9122   2.4795   0.2643
 6QP  O08  O   O     0  -0.478   3.0729   3.1546   0.1998
 6QP  C09  C   CR16  0  -0.011   4.3100   2.4517   0.3307
 6QP  O11  O   OH1   0  -0.665   5.4936   4.5072   0.3045
 6QP  C12  C   C     0  -0.390   4.1208   1.1318   1.0593
 6QP  N13  N   NR6   0  -0.647   3.0431   0.3433   0.4571
 6QP  S14  S   S     0   1.350   3.4527  -0.4501  -0.9813
 6QP  C16  C   CR16  0  -0.195   1.2167  -1.6356  -2.0029
 6QP  C18  C   CR6   0   0.558   0.3160  -3.6546  -1.1215
 6QP  F19  F   F     0  -0.297  -0.6239  -4.6002  -1.1466
 6QP  O22  O   OS    0  -0.642   4.7544  -1.0502  -0.7420
 6QP  O23  O   OS    0  -0.631   3.2790   0.4259  -2.1305
 6QP  C25  C   CR16  0  -0.296  -0.5039   2.5852   0.3096
 6QP  C27  C   CR6   0  -0.036  -4.2220  -1.1573  -0.6010
 6QP  CL   CL  CL    0  -0.094  -3.2467  -1.0263  -2.0229
 6QP  C29  C   CR16  0  -0.219  -5.1821  -2.1527  -0.5230
 6QP  C30  C   CR16  0  -0.246  -5.9664  -2.2408   0.6178
 6QP  C31  C   CR16  0  -0.398  -5.8033  -1.3503   1.6687
 6QP  C32  C   CR6   0   0.564  -4.8405  -0.3702   1.5485
 6QP  F33  F   F     0  -0.295  -4.6590   0.4996   2.5482
 6QP  H1   H   HCH2  0   0.209   4.8730   3.5739   2.0615
 6QP  H2   H   HCH2  0   0.211   6.2060   2.7794   1.2201
 6QP  H3   H   HCR6  0   0.295  -0.5579  -2.5824  -2.7602
 6QP  H4   H   HCR6  0   0.302   1.3534  -4.5751   0.5176
 6QP  H5   H   HCR6  0   0.301   3.0886  -2.8199   0.5858
 6QP  H6   H   HCR6  0   0.276   0.7753   4.2866   0.1366
 6QP  H7   H   HNH1  0   0.422  -1.6488  -0.5097   0.7824
 6QP  H8   H   HCR6  0   0.281   0.5733  -0.5978   0.6926
 6QP  H9   H   HCR6  0   0.253   4.7008   2.2581  -0.6748
 6QP  H10  H   HOH1  0   0.460   6.0954   5.0784   0.7900
 6QP  H11  H   H     0   0.302   5.0488   0.5645   1.0616
 6QP  H12  H   H     0   0.297   3.8406   1.2933   2.1025
 6QP  H13  H   HCR6  0   0.301   1.1690  -0.8147  -2.7040
 6QP  H14  H   HCR6  0   0.288  -1.3941   3.1906   0.2696
 6QP  H15  H   HCR6  0   0.292  -5.3186  -2.8464  -1.3405
 6QP  H16  H   HCR6  0   0.288  -6.7169  -3.0157   0.6876
 6QP  H17  H   HCR6  0   0.294  -6.4102  -1.4148   2.5614
 6QP  N03  N   NH1   0  -0.720  -1.7677   0.4697   0.5694

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
 6QP  O11  C10  single    1.404  0.020  1.404
 6QP  C10  C09  single    1.512  0.020  1.512
 6QP  O08  C09  single    1.429  0.020  1.429
 6QP  O08  C07  single    1.344  0.020  1.344
 6QP  C09  C12  single    1.519  0.020  1.519
 6QP  C07  C24  aromatic  1.391  0.020  1.391
 6QP  C07  C06  aromatic  1.395  0.020  1.395
 6QP  C12  N13  single    1.465  0.020  1.465
 6QP  C24  C25  aromatic  1.384  0.020  1.384
 6QP  C06  N13  single    1.421  0.020  1.421
 6QP  C06  C05  aromatic  1.386  0.020  1.386
 6QP  C25  C04  aromatic  1.396  0.020  1.396
 6QP  N13  S14  single    1.693  0.020  1.693
 6QP  C04  C05  aromatic  1.389  0.020  1.389
 6QP  C04  N03  single    1.403  0.020  1.403
 6QP  O23  S14  double    1.455  0.020  1.455
 6QP  C21  C20  aromatic  1.383  0.020  1.383
 6QP  C21  C15  aromatic  1.390  0.020  1.390
 6QP  S14  C15  single    1.761  0.020  1.761
 6QP  S14  O22  double    1.453  0.020  1.453
 6QP  C20  C18  aromatic  1.385  0.020  1.385
 6QP  C15  C16  aromatic  1.387  0.020  1.387
 6QP  N03  C02  single    1.348  0.020  1.348
 6QP  C18  F19  single    1.333  0.020  1.333
 6QP  C18  C17  aromatic  1.382  0.020  1.382
 6QP  C16  C17  aromatic  1.385  0.020  1.385
 6QP  C02  O01  double    1.215  0.020  1.215
 6QP  C02  C26  single    1.503  0.020  1.503
 6QP  CL   C27  single    1.729  0.020  1.729
 6QP  C26  C27  aromatic  1.390  0.020  1.390
 6QP  C26  C32  aromatic  1.385  0.020  1.385
 6QP  F33  C32  single    1.338  0.020  1.338
 6QP  C27  C29  aromatic  1.385  0.020  1.385
 6QP  C32  C31  aromatic  1.379  0.020  1.379
 6QP  C29  C30  aromatic  1.387  0.020  1.387
 6QP  C31  C30  aromatic  1.387  0.020  1.387
 6QP  C10  H1   single    0.970  0.020  1.090
 6QP  C10  H2   single    0.970  0.020  1.090
 6QP  C17  H3   single    0.930  0.020  1.080
 6QP  C20  H4   single    0.930  0.020  1.080
 6QP  C21  H5   single    0.930  0.020  1.080
 6QP  C24  H6   single    0.930  0.020  1.080
 6QP  N03  H7   single    0.860  0.020  1.020
 6QP  C05  H8   single    0.930  0.020  1.080
 6QP  C09  H9   single    0.970  0.020  1.090
 6QP  O11  H10  single    0.850  0.020  0.980
 6QP  C12  H11  single    0.970  0.020  1.090
 6QP  C12  H12  single    0.970  0.020  1.090
 6QP  C16  H13  single    0.930  0.020  1.080
 6QP  C25  H14  single    0.930  0.020  1.080
 6QP  C29  H15  single    0.930  0.020  1.080
 6QP  C30  H16  single    0.930  0.020  1.080
 6QP  C31  H17  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
 6QP  H2   C10  H1   107.06  3.000
 6QP  H2   C10  O11  111.99  3.000
 6QP  H1   C10  O11  112.21  3.000
 6QP  H2   C10  C09  107.61  3.000
 6QP  H1   C10  C09  109.03  3.000
 6QP  O11  C10  C09  108.81  3.000
 6QP  C16  C15  S14  119.73  3.000
 6QP  C16  C15  C21  121.58  3.000
 6QP  S14  C15  C21  118.68  3.000
 6QP  H3   C17  C18  120.58  3.000
 6QP  H3   C17  C16  120.78  3.000
 6QP  C18  C17  C16  118.64  3.000
 6QP  H4   C20  C18  120.55  3.000
 6QP  H4   C20  C21  120.86  3.000
 6QP  C18  C20  C21  118.59  3.000
 6QP  H5   C21  C20  119.46  3.000
 6QP  H5   C21  C15  121.24  3.000
 6QP  C20  C21  C15  119.30  3.000
 6QP  H6   C24  C25  119.45  3.000
 6QP  H6   C24  C07  119.21  3.000
 6QP  C25  C24  C07  121.33  3.000
 6QP  C32  C26  C27  117.43  3.000
 6QP  C32  C26  C02  120.22  3.000
 6QP  C27  C26  C02  122.27  3.000
 6QP  N03  C02  O01  125.89  3.000
 6QP  O01  C02  C26  121.29  3.000
 6QP  N03  C02  C26  112.82  3.000
 6QP  C25  C04  C05  118.84  3.000
 6QP  C05  C04  N03  116.53  3.000
 6QP  C25  C04  N03  124.63  3.000
 6QP  H8   C05  C06  118.99  3.000
 6QP  H8   C05  C04  119.94  3.000
 6QP  C06  C05  C04  121.06  3.000
 6QP  N13  C06  C07  118.92  3.000
 6QP  N13  C06  C05  120.87  3.000
 6QP  C07  C06  C05  120.14  3.000
 6QP  O08  C07  C06  123.35  3.000
 6QP  C06  C07  C24  118.60  3.000
 6QP  O08  C07  C24  118.03  3.000
 6QP  C09  O08  C07  119.74  3.000
 6QP  H9   C09  C12  109.33  3.000
 6QP  H9   C09  O08  108.15  3.000
 6QP  C12  C09  O08  111.32  3.000
 6QP  H9   C09  C10  108.84  3.000
 6QP  C12  C09  C10  111.16  3.000
 6QP  O08  C09  C10  107.96  3.000
 6QP  H10  O11  C10  108.16  3.000
 6QP  H12  C12  H11  107.10  3.000
 6QP  H12  C12  N13  106.47  3.000
 6QP  H11  C12  N13  110.36  3.000
 6QP  H12  C12  C09  111.19  3.000
 6QP  H11  C12  C09  110.35  3.000
 6QP  N13  C12  C09  111.22  3.000
 6QP  S14  N13  C12  115.06  3.000
 6QP  S14  N13  C06  114.50  3.000
 6QP  C12  N13  C06  111.00  3.000
 6QP  O23  S14  O22  119.04  3.000
 6QP  O22  S14  N13  105.69  3.000
 6QP  O23  S14  N13  111.09  3.000
 6QP  O22  S14  C15  109.42  3.000
 6QP  O23  S14  C15  108.35  3.000
 6QP  N13  S14  C15  101.90  3.000
 6QP  H13  C16  C17  119.59  3.000
 6QP  H13  C16  C15  121.15  3.000
 6QP  C17  C16  C15  119.26  3.000
 6QP  F19  C18  C20  118.62  3.000
 6QP  F19  C18  C17  118.75  3.000
 6QP  C20  C18  C17  122.63  3.000
 6QP  H14  C25  C04  121.33  3.000
 6QP  H14  C25  C24  118.72  3.000
 6QP  C04  C25  C24  119.94  3.000
 6QP  C29  C27  CL   119.45  3.000
 6QP  C29  C27  C26  121.60  3.000
 6QP  CL   C27  C26  118.95  3.000
 6QP  H15  C29  C30  120.66  3.000
 6QP  H15  C29  C27  120.40  3.000
 6QP  C30  C29  C27  118.94  3.000
 6QP  H16  C30  C31  119.53  3.000
 6QP  H16  C30  C29  119.41  3.000
 6QP  C31  C30  C29  121.05  3.000
 6QP  H17  C31  C32  120.40  3.000
 6QP  H17  C31  C30  121.41  3.000
 6QP  C32  C31  C30  118.19  3.000
 6QP  F33  C32  C31  119.46  3.000
 6QP  C31  C32  C26  122.79  3.000
 6QP  F33  C32  C26  117.75  3.000
 6QP  H7   N03  C04  114.91  3.000
 6QP  H7   N03  C02  115.89  3.000
 6QP  C04  N03  C02  129.03  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
 6QP  CONST_01  C18  C20  C21  C15     0.00   0.0  0
 6QP  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 6QP  CONST_03  C21  C20  C18  C17     0.00   0.0  0
 6QP  CONST_04  C21  C15  C16  C17     0.00   0.0  0
 6QP  CONST_05  C16  C15  C21  C20     0.00   0.0  0
 6QP  CONST_06  C16  C17  C18  C20     0.00   0.0  0
 6QP  CONST_07  C05  C06  C07  C24     0.00   0.0  0
 6QP  CONST_08  C05  C04  C25  C24     0.00   0.0  0
 6QP  CONST_09  C30  C29  C27  C26     0.00   0.0  0
 6QP  CONST_10  C30  C31  C32  C26     0.00   0.0  0
 6QP  CONST_11  C07  C24  C25  C04     0.00   0.0  0
 6QP  CONST_12  C07  C06  C05  C04     0.00   0.0  0
 6QP  CONST_13  C25  C24  C07  C06     0.00   0.0  0
 6QP  CONST_14  C25  C04  C05  C06     0.00   0.0  0
 6QP  CONST_15  C31  C32  C26  C27     0.00   0.0  0
 6QP  CONST_16  C31  C30  C29  C27     0.00   0.0  0
 6QP  CONST_17  C32  C26  C27  C29     0.00   0.0  0
 6QP  CONST_18  C32  C31  C30  C29     0.00   0.0  0
 6QP  CONST_19  S14  C15  C16  C17   180.00   0.0  0
 6QP  CONST_20  S14  C15  C21  C20   180.00   0.0  0
 6QP  CONST_21  F19  C18  C20  C21   180.00   0.0  0
 6QP  CONST_22  N03  C04  C25  C24   180.00   0.0  0
 6QP  CONST_23  C29  C27  C26  C02   180.00   0.0  0
 6QP  CONST_24  C31  C32  C26  C02   180.00   0.0  0
 6QP  CONST_25  C06  C05  C04  N03   180.00   0.0  0
 6QP  CONST_26  F19  C18  C17  C16   180.00   0.0  0
 6QP  CONST_27  F33  C32  C26  C27   180.00   0.0  0
 6QP  CONST_28  C32  C26  C27  CL    180.00   0.0  0
 6QP  CONST_29  C30  C29  C27  CL    180.00   0.0  0
 6QP  CONST_30  F33  C32  C31  C30   180.00   0.0  0
 6QP  CONST_31  H4   C20  C21  C15   180.00   0.0  0
 6QP  CONST_32  H3   C17  C16  C15   180.00   0.0  0
 6QP  CONST_33  H13  C16  C15  C21   180.00   0.0  0
 6QP  CONST_34  H15  C29  C27  C26   180.00   0.0  0
 6QP  CONST_35  H17  C31  C32  C26   180.00   0.0  0
 6QP  CONST_36  H6   C24  C25  C04   180.00   0.0  0
 6QP  CONST_37  H14  C25  C04  C05   180.00   0.0  0
 6QP  CONST_38  H8   C05  C06  C07   180.00   0.0  0
 6QP  CONST_39  H5   C21  C15  C16   180.00   0.0  0
 6QP  CONST_40  H16  C30  C29  C27   180.00   0.0  0
 6QP  CONST_41  C04  N03  C02  C26   180.00   0.0  0
 6QP  CONST_42  C25  C04  N03  C02     0.00   0.0  0
 6QP  CONST_43  C05  C04  N03  C02   180.00   0.0  0
 6QP  CONST_44  H7   N03  C04  C05     0.00   0.0  0
 6QP  CONST_45  C04  N03  C02  O01     0.00   0.0  0
 6QP  Var_01    C12  N13  C06  C05  -146.93  30.0  1
 6QP  Var_02    C09  C12  N13  C06   -54.63  30.0  1
 6QP  Var_03    N13  S14  C15  C21   -70.36  30.0  2
 6QP  Var_04    C27  C26  C02  O01   100.57  30.0  2

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
 6QP  chir_01  C09  C10  O08  C12  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
 6QP  plan-1  C15  0.020
 6QP  plan-1  C17  0.020
 6QP  plan-1  C20  0.020
 6QP  plan-1  C21  0.020
 6QP  plan-1  S14  0.020
 6QP  plan-1  C16  0.020
 6QP  plan-1  C18  0.020
 6QP  plan-1  F19  0.020
 6QP  plan-1  H3   0.020
 6QP  plan-1  H4   0.020
 6QP  plan-1  H5   0.020
 6QP  plan-1  H13  0.020
 6QP  plan-2  C26  0.020
 6QP  plan-2  C02  0.020
 6QP  plan-2  C27  0.020
 6QP  plan-2  CL   0.020
 6QP  plan-2  C29  0.020
 6QP  plan-2  C30  0.020
 6QP  plan-2  C31  0.020
 6QP  plan-2  C32  0.020
 6QP  plan-2  F33  0.020
 6QP  plan-2  H15  0.020
 6QP  plan-2  H16  0.020
 6QP  plan-2  H17  0.020
 6QP  plan-3  C24  0.020
 6QP  plan-3  C04  0.020
 6QP  plan-3  C05  0.020
 6QP  plan-3  C06  0.020
 6QP  plan-3  C07  0.020
 6QP  plan-3  O08  0.020
 6QP  plan-3  N13  0.020
 6QP  plan-3  C25  0.020
 6QP  plan-3  H6   0.020
 6QP  plan-3  H8   0.020
 6QP  plan-3  H14  0.020
 6QP  plan-3  N03  0.020
 6QP  plan-4  C26  0.020
 6QP  plan-4  O01  0.020
 6QP  plan-4  C02  0.020
 6QP  plan-4  C04  0.020
 6QP  plan-4  H7   0.020
 6QP  plan-4  N03  0.020

