# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 06:45:30 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
#
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
 4BM  4BM  N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide  ligand  40  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4BM
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
 4BM  C01   C  CR6   0   0.153  -0.1247  -0.5149  -0.3419
 4BM  C02   C  CR16  0  -0.291  -0.1041  -0.4192   1.0498
 4BM  C03   C  CR16  0  -0.232   0.0065   0.8053   1.6893
 4BM  C04   C  CR6   0  -0.249   0.1099   1.9644   0.9348
 4BM  C05   C  CR16  0  -0.360   0.0830   1.9087  -0.4514
 4BM  C06   C  CR6   0   0.506  -0.0440   0.6777  -1.0571
 4BM  N07   N  NH1   0  -0.763  -0.1984  -1.7336  -0.9890
 4BM  C08   C  CR6   0   0.129  -0.9632  -2.7892  -0.4979
 4BM  C09   C  CR6   0  -0.067  -2.2835  -2.6266  -0.0560
 4BM  C10   C  CR16  0  -0.260  -2.9783  -3.6978   0.4884
 4BM  C11   C  CR16  0  -0.408  -2.4002  -4.9570   0.5649
 4BM  C12   C  CR6   0   0.405  -1.1145  -5.1224   0.0999
 4BM  C13   C  CR6   0   0.377  -0.3970  -4.0523  -0.4080
 4BM  C14   C  C     0   0.507  -2.9866  -1.3375  -0.3183
 4BM  N15   N  NH1   0  -0.337  -3.5443  -0.7795   0.7604
 4BM  O16   O  O     0  -0.473  -3.0476  -0.8577  -1.4419
 4BM  O17   O  O2    0  -0.384  -4.3527   0.2943   0.6149
 4BM  C18   C  CH2   0  -0.212  -3.6826   1.5626   0.7603
 4BM  C19   C  CH1   0  -0.007  -3.9164   2.4015  -0.4864
 4BM  C20   C  CH2   0  -0.155  -3.5025   3.8340  -0.2087
 4BM  O21   O  OH1   0  -0.690  -3.2005   1.9418  -1.6016
 4BM  O22   O  OH1   0  -0.670  -3.8028   4.6189  -1.3373
 4BM  I23   I  I     0   0.060   0.3006   3.8228   1.8937
 4BM  F24   F  F     0  -0.308  -0.0747   0.6148  -2.3963
 4BM  F25   F  F     0  -0.289   0.8597  -4.2424  -0.8066
 4BM  F26   F  F     0  -0.298  -0.5239  -6.3157   0.1534
 4BM  H02   H  HCR6  0   0.291  -0.1591  -1.3188   1.6497
 4BM  H03   H  HCR6  0   0.284   0.0236   0.8342   2.7697
 4BM  H05   H  HCR6  0   0.299   0.1401   2.7962  -1.0672
 4BM  HN07  H  HNH1  0   0.410   0.0962  -1.7817  -1.9516
 4BM  H10   H  HCR6  0   0.290  -4.0014  -3.5722   0.8166
 4BM  H11   H  HCR6  0   0.302  -2.9470  -5.8007   0.9630
 4BM  HN15  H  HNH1  0   0.430  -3.4774  -1.1667   1.6927
 4BM  H18   H  HCH2  0   0.246  -4.1072   2.0574   1.6374
 4BM  H18A  H  HCH2  0   0.249  -2.6154   1.4079   0.9367
 4BM  H19   H  HCH1  0   0.205  -5.0018   2.3985  -0.6833
 4BM  H20   H  HCH2  0   0.199  -4.0376   4.1856   0.6825
 4BM  H20A  H  HCH2  0   0.193  -2.4296   3.8599   0.0295
 4BM  HO21  H  HOH1  0   0.461  -3.2433   0.9716  -1.6349
 4BM  HO22  H  HOH1  0   0.456  -3.5384   5.5233  -1.1478

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
 4BM  C01  C02   aromatic  1.395  0.020  1.395
 4BM  C01  C06   aromatic  1.393  0.020  1.393
 4BM  C01  N07   single    1.382  0.020  1.382
 4BM  C02  C03   aromatic  1.386  0.020  1.386
 4BM  C03  C04   aromatic  1.387  0.020  1.387
 4BM  C04  C05   aromatic  1.388  0.020  1.388
 4BM  C04  I23   single    2.100  0.020  2.100
 4BM  C05  C06   aromatic  1.378  0.020  1.378
 4BM  C06  F24   single    1.341  0.020  1.341
 4BM  N07  C08   single    1.393  0.020  1.393
 4BM  C08  C09   aromatic  1.402  0.020  1.402
 4BM  C08  C13   aromatic  1.387  0.020  1.387
 4BM  C09  C10   aromatic  1.388  0.020  1.388
 4BM  C09  C14   single    1.492  0.020  1.492
 4BM  C10  C11   aromatic  1.388  0.020  1.388
 4BM  C11  C12   aromatic  1.377  0.020  1.377
 4BM  C12  C13   aromatic  1.385  0.020  1.385
 4BM  C12  F26   single    1.333  0.020  1.333
 4BM  C13  F25   single    1.332  0.020  1.332
 4BM  C14  N15   single    1.336  0.020  1.336
 4BM  C14  O16   double    1.223  0.020  1.223
 4BM  N15  O17   single    1.352  0.020  1.352
 4BM  O17  C18   single    1.442  0.020  1.442
 4BM  C18  C19   single    1.521  0.020  1.521
 4BM  C19  C20   single    1.517  0.020  1.517
 4BM  C19  O21   single    1.403  0.020  1.403
 4BM  C20  O22   single    1.407  0.020  1.407
 4BM  C02  H02   single    0.930  0.020  1.080
 4BM  C03  H03   single    0.930  0.020  1.080
 4BM  C05  H05   single    0.930  0.020  1.080
 4BM  N07  HN07  single    0.860  0.020  1.020
 4BM  C10  H10   single    0.930  0.020  1.080
 4BM  C11  H11   single    0.930  0.020  1.080
 4BM  N15  HN15  single    0.860  0.020  1.020
 4BM  C18  H18   single    0.970  0.020  1.090
 4BM  C18  H18A  single    0.970  0.020  1.090
 4BM  C19  H19   single    0.970  0.020  1.090
 4BM  C20  H20   single    0.970  0.020  1.090
 4BM  C20  H20A  single    0.970  0.020  1.090
 4BM  O21  HO21  single    0.850  0.020  0.980
 4BM  O22  HO22  single    0.850  0.020  0.980

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
 4BM  N07   C01  C06  121.18  3.000
 4BM  N07   C01  C02  121.90  3.000
 4BM  C06   C01  C02  116.91  3.000
 4BM  H02   C02  C03  118.86  3.000
 4BM  H02   C02  C01  119.67  3.000
 4BM  C03   C02  C01  121.47  3.000
 4BM  H03   C03  C04  121.35  3.000
 4BM  H03   C03  C02  119.08  3.000
 4BM  C04   C03  C02  119.56  3.000
 4BM  I23   C04  C05  119.57  3.000
 4BM  I23   C04  C03  119.87  3.000
 4BM  C05   C04  C03  120.56  3.000
 4BM  H05   C05  C06  119.18  3.000
 4BM  H05   C05  C04  122.33  3.000
 4BM  C06   C05  C04  118.48  3.000
 4BM  F24   C06  C05  118.88  3.000
 4BM  F24   C06  C01  118.12  3.000
 4BM  C05   C06  C01  122.99  3.000
 4BM  HN07  N07  C08  117.46  3.000
 4BM  HN07  N07  C01  118.28  3.000
 4BM  C08   N07  C01  122.18  3.000
 4BM  C13   C08  C09  118.01  3.000
 4BM  C13   C08  N07  119.26  3.000
 4BM  C09   C08  N07  122.71  3.000
 4BM  C14   C09  C10  120.00  3.000
 4BM  C14   C09  C08  119.26  3.000
 4BM  C10   C09  C08  120.37  3.000
 4BM  H10   C10  C11  118.86  3.000
 4BM  H10   C10  C09  120.19  3.000
 4BM  C11   C10  C09  120.89  3.000
 4BM  H11   C11  C12  120.18  3.000
 4BM  H11   C11  C10  121.17  3.000
 4BM  C12   C11  C10  118.64  3.000
 4BM  F26   C12  C13  118.49  3.000
 4BM  F26   C12  C11  120.52  3.000
 4BM  C13   C12  C11  120.98  3.000
 4BM  F25   C13  C12  119.23  3.000
 4BM  F25   C13  C08  119.71  3.000
 4BM  C12   C13  C08  121.06  3.000
 4BM  O16   C14  N15  123.84  3.000
 4BM  O16   C14  C09  121.60  3.000
 4BM  N15   C14  C09  114.56  3.000
 4BM  HN15  N15  O17  116.28  3.000
 4BM  HN15  N15  C14  123.80  3.000
 4BM  O17   N15  C14  119.62  3.000
 4BM  C18   O17  N15  114.20  3.000
 4BM  H18A  C18  H18  108.30  3.000
 4BM  H18A  C18  C19  111.14  3.000
 4BM  H18   C18  C19  110.39  3.000
 4BM  H18A  C18  O17  110.23  3.000
 4BM  H18   C18  O17  107.37  3.000
 4BM  C19   C18  O17  109.33  3.000
 4BM  H19   C19  O21  111.06  3.000
 4BM  H19   C19  C20  107.68  3.000
 4BM  O21   C19  C20  108.41  3.000
 4BM  H19   C19  C18  107.23  3.000
 4BM  O21   C19  C18  113.11  3.000
 4BM  C20   C19  C18  109.20  3.000
 4BM  H20A  C20  H20  107.00  3.000
 4BM  H20A  C20  O22  111.65  3.000
 4BM  H20   C20  O22  111.63  3.000
 4BM  H20A  C20  C19  109.16  3.000
 4BM  H20   C20  C19  108.56  3.000
 4BM  O22   C20  C19  108.77  3.000
 4BM  HO21  O21  C19  109.39  3.000
 4BM  HO22  O22  C20  107.94  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
 4BM  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 4BM  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 4BM  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 4BM  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 4BM  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 4BM  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 4BM  CONST_07  C11   C10  C09  C08     0.00   0.0  0
 4BM  CONST_08  C11   C12  C13  C08     0.00   0.0  0
 4BM  CONST_09  C12   C13  C08  C09     0.00   0.0  0
 4BM  CONST_10  C12   C11  C10  C09     0.00   0.0  0
 4BM  CONST_11  C13   C08  C09  C10     0.00   0.0  0
 4BM  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 4BM  CONST_13  F24   C06  C01  C02   180.00   0.0  0
 4BM  CONST_14  I23   C04  C03  C02   180.00   0.0  0
 4BM  CONST_15  N07   C01  C02  C03   180.00   0.0  0
 4BM  CONST_16  F24   C06  C05  C04   180.00   0.0  0
 4BM  CONST_17  N07   C01  C06  C05   180.00   0.0  0
 4BM  CONST_18  I23   C04  C05  C06   180.00   0.0  0
 4BM  CONST_19  C10   C09  C08  N07   180.00   0.0  0
 4BM  CONST_20  C12   C13  C08  N07   180.00   0.0  0
 4BM  CONST_21  F26   C12  C13  C08   180.00   0.0  0
 4BM  CONST_22  F25   C13  C08  C09   180.00   0.0  0
 4BM  CONST_23  F26   C12  C11  C10   180.00   0.0  0
 4BM  CONST_24  C14   C09  C10  C11   180.00   0.0  0
 4BM  CONST_25  F25   C13  C12  C11   180.00   0.0  0
 4BM  CONST_26  C14   C09  C08  C13   180.00   0.0  0
 4BM  CONST_27  H03   C03  C02  C01   180.00   0.0  0
 4BM  CONST_28  H05   C05  C06  C01   180.00   0.0  0
 4BM  CONST_29  H02   C02  C03  C04   180.00   0.0  0
 4BM  CONST_30  H10   C10  C09  C08   180.00   0.0  0
 4BM  CONST_31  H11   C11  C10  C09   180.00   0.0  0
 4BM  CONST_32  O17   N15  C14  C09   180.00   0.0  0
 4BM  CONST_33  HN15  N15  C14  C09     0.00   0.0  0
 4BM  CONST_34  O17   N15  C14  O16     0.00   0.0  0
 4BM  Var_01    C09   C08  N07  C01    46.81  30.0  2
 4BM  Var_02    C08   N07  C01  C02    37.12  30.0  2
 4BM  Var_03    N15   C14  C09  C08  -128.39  30.0  2
 4BM  Var_04    C19   C18  O17  N15   124.11  30.0  3

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
 4BM  chir_01  C19  C18  C20  O21  negativ

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
 4BM  plan-1  C01   0.020
 4BM  plan-1  C02   0.020
 4BM  plan-1  C03   0.020
 4BM  plan-1  C04   0.020
 4BM  plan-1  C05   0.020
 4BM  plan-1  C06   0.020
 4BM  plan-1  N07   0.020
 4BM  plan-1  I23   0.020
 4BM  plan-1  F24   0.020
 4BM  plan-1  H02   0.020
 4BM  plan-1  H03   0.020
 4BM  plan-1  H05   0.020
 4BM  plan-2  N07   0.020
 4BM  plan-2  C08   0.020
 4BM  plan-2  C09   0.020
 4BM  plan-2  C10   0.020
 4BM  plan-2  C11   0.020
 4BM  plan-2  C12   0.020
 4BM  plan-2  C13   0.020
 4BM  plan-2  C14   0.020
 4BM  plan-2  F25   0.020
 4BM  plan-2  F26   0.020
 4BM  plan-2  H10   0.020
 4BM  plan-2  H11   0.020
 4BM  plan-3  C09   0.020
 4BM  plan-3  C14   0.020
 4BM  plan-3  N15   0.020
 4BM  plan-3  O16   0.020
 4BM  plan-3  O17   0.020
 4BM  plan-3  HN15  0.020

