# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:56:09 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: N-(bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1
#
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
 FG1  FG1  N-(bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide  ligand  53  30  .  2021-08-09  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FG1
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
 FG1  O30   O   OH1   0  -0.562   0.9155  -1.2480   9.8404
 FG1  C27   C   C     0   0.471   1.4563  -1.7183   8.7446
 FG1  O28   O   O     0  -0.411   2.1273  -2.7128   8.6547
 FG1  C26   C   C     0   0.450   1.1253  -0.8216   7.5422
 FG1  O29   O   O     0  -0.444   0.4300   0.1657   7.6740
 FG1  N25   N   NH1   0  -0.728   1.6916  -1.2800   6.4186
 FG1  C22   C   CR6   0   0.360   1.6279  -0.7620   5.1191
 FG1  C23   C   CR16  0  -0.267   0.9586   0.4084   4.7743
 FG1  C24   C   CR16  0  -0.297   0.9448   0.8227   3.4507
 FG1  C19   C   CR6   0   0.111   1.5665   0.0964   2.4415
 FG1  C20   C   CR16  0  -0.289   2.2508  -1.0612   2.8063
 FG1  C21   C   CR16  0  -0.328   2.2874  -1.4840   4.1223
 FG1  C18   C   CH2   0  -0.539   1.3857   0.4804   1.0021
 FG1  C17   C   CH2   0  -0.296   0.3327  -0.4154   0.3171
 FG1  N16   N   NH1   0  -0.624  -0.7918  -0.7226   1.1770
 FG1  C12   C   C     0   0.560  -1.6050   0.2237   1.6671
 FG1  O13   O   O     0  -0.478  -1.6631   1.3590   1.2211
 FG1  C11   C   CH1   0  -0.245  -2.4621  -0.2312   2.8455
 FG1  N10   N   NH1   0  -0.654  -2.9369   0.9393   3.5386
 FG1  C8    C   C     0   0.574  -3.1391   0.9706   4.8692
 FG1  O9    O   O     0  -0.491  -2.9959  -0.0081   5.5861
 FG1  C7    C   CH2   0  -0.587  -3.6019   2.3054   5.4108
 FG1  C6    C   CH2   0  -0.305  -3.1242   2.5562   6.8330
 FG1  N5    N   NH1   0  -0.633  -1.6822   2.6315   6.9550
 FG1  C3    C   C     0   0.565  -0.9911   3.7301   6.6257
 FG1  O4    O   O     0  -0.480  -1.4938   4.7268   6.1347
 FG1  C2    C   CH2   0  -0.647   0.4858   3.6674   6.9683
 FG1  BR1   BR  BR    0  -0.094   1.5540   4.2069   5.4314
 FG1  C14   C   CH2   0  -0.163  -3.6119  -1.1304   2.3813
 FG1  O15   O   OH1   0  -0.655  -4.4290  -0.5062   1.4267
 FG1  H30   H   HOH1  0   0.499   1.1262  -1.8198  10.5954
 FG1  H25   H   HNH1  0   0.427   2.2323  -2.1288   6.5207
 FG1  H23   H   HCR6  0   0.257   0.4344   0.9910   5.5119
 FG1  H24   H   HCR6  0   0.253   0.4205   1.7373   3.2022
 FG1  H20   H   HCR6  0   0.257   2.7562  -1.6528   2.0521
 FG1  H21   H   HCR6  0   0.274   2.8225  -2.3910   4.3780
 FG1  H181  H   HCH2  0   0.262   2.3197   0.3890   0.4433
 FG1  H182  H   HCH2  0   0.255   1.0781   1.5241   0.9339
 FG1  H171  H   HCH2  0   0.261  -0.0100   0.0558  -0.6041
 FG1  H172  H   HCH2  0   0.259   0.7798  -1.3690   0.0418
 FG1  H16   H   HNH1  0   0.404  -0.7355  -1.5914   1.6838
 FG1  H11   H   HCH1  0   0.281  -1.8360  -0.8138   3.5277
 FG1  H10   H   HNH1  0   0.400  -2.9732   1.7994   3.0122
 FG1  H71   H   HCH2  0   0.263  -3.3012   3.1252   4.7571
 FG1  H72   H   HCH2  0   0.287  -4.6964   2.3003   5.4126
 FG1  H61   H   HCH2  0   0.264  -3.4633   1.7583   7.4898
 FG1  H62   H   HCH2  0   0.264  -3.5669   3.4828   7.1988
 FG1  HN5   H   HNH1  0   0.413  -1.1996   1.8359   7.3421
 FG1  H21A  H   HCH2  0   0.302   0.8221   2.6802   7.2781
 FG1  H22   H   HCH2  0   0.332   0.6945   4.3735   7.7729
 FG1  H141  H   HCH2  0   0.229  -4.1760  -1.4492   3.2655
 FG1  H142  H   HCH2  0   0.236  -3.2063  -2.0329   1.9203
 FG1  H15   H   HOH1  0   0.448  -4.8879   0.2248   1.8527

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
 FG1  O30  C27   single    1.309  0.020  1.309
 FG1  O30  H30   single    0.850  0.020  0.980
 FG1  C27  O28   double    1.203  0.020  1.203
 FG1  C27  C26   single    1.536  0.020  1.536
 FG1  C26  O29   double    1.215  0.020  1.215
 FG1  C26  N25   single    1.339  0.020  1.339
 FG1  N25  C22   single    1.400  0.020  1.400
 FG1  N25  H25   single    0.860  0.020  1.020
 FG1  C22  C23   aromatic  1.392  0.020  1.392
 FG1  C22  C21   aromatic  1.396  0.020  1.396
 FG1  C23  C24   aromatic  1.387  0.020  1.387
 FG1  C23  H23   single    0.930  0.020  1.080
 FG1  C24  C19   aromatic  1.390  0.020  1.390
 FG1  C24  H24   single    0.930  0.020  1.080
 FG1  C19  C20   aromatic  1.393  0.020  1.393
 FG1  C19  C18   single    1.501  0.020  1.501
 FG1  C20  C21   aromatic  1.383  0.020  1.383
 FG1  C20  H20   single    0.930  0.020  1.080
 FG1  C21  H21   single    0.930  0.020  1.080
 FG1  C18  C17   single    1.543  0.020  1.543
 FG1  C18  H181  single    0.970  0.020  1.090
 FG1  C18  H182  single    0.970  0.020  1.090
 FG1  C17  N16   single    1.449  0.020  1.449
 FG1  C17  H171  single    0.970  0.020  1.090
 FG1  C17  H172  single    0.970  0.020  1.090
 FG1  N16  C12   single    1.341  0.020  1.341
 FG1  N16  H16   single    0.890  0.020  1.040
 FG1  C12  O13   double    1.221  0.020  1.221
 FG1  C12  C11   single    1.526  0.020  1.526
 FG1  C11  N10   single    1.441  0.020  1.441
 FG1  C11  C14   single    1.532  0.020  1.532
 FG1  C11  H11   single    0.970  0.020  1.090
 FG1  N10  C8    single    1.346  0.020  1.346
 FG1  N10  H10   single    0.860  0.020  1.020
 FG1  C8   O9    double    1.222  0.020  1.222
 FG1  C8   C7    single    1.513  0.020  1.513
 FG1  C7   C6    single    1.521  0.020  1.521
 FG1  C7   H71   single    0.970  0.020  1.090
 FG1  C7   H72   single    0.970  0.020  1.090
 FG1  C6   N5    single    1.449  0.020  1.449
 FG1  C6   H61   single    0.970  0.020  1.090
 FG1  C6   H62   single    0.970  0.020  1.090
 FG1  N5   C3    single    1.339  0.020  1.339
 FG1  N5   HN5   single    0.860  0.020  1.020
 FG1  C3   O4    double    1.219  0.020  1.219
 FG1  C3   C2    single    1.517  0.020  1.517
 FG1  C2   BR1   single    1.948  0.020  1.948
 FG1  C2   H21A  single    0.970  0.020  1.090
 FG1  C2   H22   single    0.970  0.020  1.090
 FG1  C14  O15   single    1.403  0.020  1.403
 FG1  C14  H141  single    0.970  0.020  1.090
 FG1  C14  H142  single    0.970  0.020  1.090
 FG1  O15  H15   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
 FG1  H30   O30  C27   110.48  3.000
 FG1  C26   C27  O28   122.98  3.000
 FG1  C26   C27  O30   110.88  3.000
 FG1  O28   C27  O30   126.14  3.000
 FG1  N25   C26  O29   127.69  3.000
 FG1  N25   C26  C27   111.46  3.000
 FG1  O29   C26  C27   120.86  3.000
 FG1  H25   N25  C22   115.36  3.000
 FG1  H25   N25  C26   115.38  3.000
 FG1  C22   N25  C26   129.25  3.000
 FG1  C21   C22  C23   119.02  3.000
 FG1  C21   C22  N25   116.73  3.000
 FG1  C23   C22  N25   124.25  3.000
 FG1  H23   C23  C24   119.18  3.000
 FG1  H23   C23  C22   121.32  3.000
 FG1  C24   C23  C22   119.50  3.000
 FG1  H24   C24  C19   119.42  3.000
 FG1  H24   C24  C23   118.42  3.000
 FG1  C19   C24  C23   122.16  3.000
 FG1  C18   C19  C20   121.53  3.000
 FG1  C18   C19  C24   120.58  3.000
 FG1  C20   C19  C24   117.62  3.000
 FG1  H20   C20  C21   118.90  3.000
 FG1  H20   C20  C19   120.03  3.000
 FG1  C21   C20  C19   121.07  3.000
 FG1  H21   C21  C20   119.57  3.000
 FG1  H21   C21  C22   119.83  3.000
 FG1  C20   C21  C22   120.59  3.000
 FG1  H182  C18  H181  106.82  3.000
 FG1  H182  C18  C17   109.60  3.000
 FG1  H181  C18  C17   107.93  3.000
 FG1  H182  C18  C19   109.82  3.000
 FG1  H181  C18  C19   111.49  3.000
 FG1  C17   C18  C19   111.07  3.000
 FG1  H172  C17  H171  107.10  3.000
 FG1  H172  C17  N16   106.45  3.000
 FG1  H171  C17  N16   110.45  3.000
 FG1  H172  C17  C18   109.91  3.000
 FG1  H171  C17  C18   109.81  3.000
 FG1  N16   C17  C18   112.91  3.000
 FG1  H16   N16  C12   117.30  3.000
 FG1  H16   N16  C17   115.99  3.000
 FG1  C12   N16  C17   122.57  3.000
 FG1  C11   C12  O13   122.16  3.000
 FG1  C11   C12  N16   114.36  3.000
 FG1  O13   C12  N16   123.48  3.000
 FG1  H11   C11  C14   107.82  3.000
 FG1  H11   C11  N10   108.73  3.000
 FG1  C14   C11  N10   112.04  3.000
 FG1  H11   C11  C12   108.59  3.000
 FG1  C14   C11  C12   111.25  3.000
 FG1  N10   C11  C12   108.32  3.000
 FG1  H10   N10  C8    119.37  3.000
 FG1  H10   N10  C11   116.96  3.000
 FG1  C8    N10  C11   122.95  3.000
 FG1  C7    C8   O9    122.18  3.000
 FG1  C7    C8   N10   114.85  3.000
 FG1  O9    C8   N10   122.94  3.000
 FG1  H72   C7   H71   106.27  3.000
 FG1  H72   C7   C6    108.26  3.000
 FG1  H71   C7   C6    110.48  3.000
 FG1  H72   C7   C8    107.60  3.000
 FG1  H71   C7   C8    111.36  3.000
 FG1  C6    C7   C8    112.59  3.000
 FG1  H62   C6   H61   107.11  3.000
 FG1  H62   C6   N5    109.37  3.000
 FG1  H61   C6   N5    107.31  3.000
 FG1  H62   C6   C7    109.05  3.000
 FG1  H61   C6   C7    110.22  3.000
 FG1  N5    C6   C7    113.57  3.000
 FG1  HN5   N5   C3    119.67  3.000
 FG1  HN5   N5   C6    117.89  3.000
 FG1  C3    N5   C6    122.38  3.000
 FG1  C2    C3   O4    121.73  3.000
 FG1  C2    C3   N5    114.39  3.000
 FG1  O4    C3   N5    123.84  3.000
 FG1  H22   C2   H21A  108.55  3.000
 FG1  H22   C2   BR1   107.33  3.000
 FG1  H21A  C2   BR1   107.85  3.000
 FG1  H22   C2   C3    109.03  3.000
 FG1  H21A  C2   C3    113.75  3.000
 FG1  BR1   C2   C3    110.13  3.000
 FG1  H142  C14  H141  106.94  3.000
 FG1  H142  C14  O15   107.27  3.000
 FG1  H141  C14  O15   112.24  3.000
 FG1  H142  C14  C11   109.54  3.000
 FG1  H141  C14  C11   108.21  3.000
 FG1  O15   C14  C11   112.47  3.000
 FG1  H15   O15  C14   108.32  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
 FG1  CONST_01  C19  C24  C23  C22     0.00   0.0  0
 FG1  CONST_02  C19  C20  C21  C22     0.00   0.0  0
 FG1  CONST_03  C20  C21  C22  C23     0.00   0.0  0
 FG1  CONST_04  C20  C19  C24  C23     0.00   0.0  0
 FG1  CONST_05  C21  C22  C23  C24     0.00   0.0  0
 FG1  CONST_06  C21  C20  C19  C24     0.00   0.0  0
 FG1  CONST_07  C24  C23  C22  N25   180.00   0.0  0
 FG1  CONST_08  C20  C21  C22  N25   180.00   0.0  0
 FG1  CONST_09  C18  C19  C24  C23   180.00   0.0  0
 FG1  CONST_10  C18  C19  C20  C21   180.00   0.0  0
 FG1  CONST_11  H24  C24  C23  C22   180.00   0.0  0
 FG1  CONST_12  H20  C20  C21  C22   180.00   0.0  0
 FG1  CONST_13  H21  C21  C22  C23   180.00   0.0  0
 FG1  CONST_14  H23  C23  C24  C19   180.00   0.0  0
 FG1  CONST_15  C23  C22  N25  C26     0.00   0.0  0
 FG1  CONST_16  C21  C22  N25  C26   180.00   0.0  0
 FG1  CONST_17  H25  N25  C22  C23   180.00   0.0  0
 FG1  CONST_18  C22  N25  C26  C27   180.00   0.0  0
 FG1  CONST_19  C22  N25  C26  O29     0.00   0.0  0
 FG1  CONST_22  O9   C8   N10  C11     0.00   0.0  0
 FG1  CONST_23  C7   C8   N10  C11   180.00   0.0  0
 FG1  CONST_24  O4   C3   N5   C6      0.00   0.0  0
 FG1  CONST_25  C2   C3   N5   C6    180.00   0.0  0
 FG1  CONST_26  H16  N16  C12  O13   180.00   0.0  0
 FG1  CONST_27  H10  N10  C8   O9    180.00   0.0  0
 FG1  CONST_28  HN5  N5   C3   O4    180.00   0.0  0
 FG1  CONST_29  H30  O30  C27  O28     0.00   0.0  0
 FG1  Var_01    C17  C18  C19  C24   -99.86  30.0  2
 FG1  Var_02    N16  C17  C18  C19    38.77  30.0  3
 FG1  Var_03    O29  C26  C27  O30    -0.96  30.0  2
 FG1  Var_04    C12  N16  C17  C18    61.72  30.0  3
 FG1  Var_05    C6   C7   C8   N10  -149.16  30.0  3
 FG1  Var_06    N5   C6   C7   C8     63.17  30.0  3
 FG1  Var_07    C3   N5   C6   C7     79.08  30.0  3
 FG1  Var_08    BR1  C2   C3   N5    131.11  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
 FG1  chir_01  C11  C12  N10  C14  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
 FG1  plan-1  N25  0.020
 FG1  plan-1  C22  0.020
 FG1  plan-1  C23  0.020
 FG1  plan-1  C24  0.020
 FG1  plan-1  C19  0.020
 FG1  plan-1  C20  0.020
 FG1  plan-1  C21  0.020
 FG1  plan-1  C18  0.020
 FG1  plan-1  H23  0.020
 FG1  plan-1  H24  0.020
 FG1  plan-1  H20  0.020
 FG1  plan-1  H21  0.020
 FG1  plan-2  O30  0.020
 FG1  plan-2  C27  0.020
 FG1  plan-2  O28  0.020
 FG1  plan-2  C26  0.020
 FG1  plan-2  H30  0.020
 FG1  plan-3  C27  0.020
 FG1  plan-3  C26  0.020
 FG1  plan-3  O29  0.020
 FG1  plan-3  N25  0.020
 FG1  plan-3  C22  0.020
 FG1  plan-3  H25  0.020
 FG1  plan-4  C17  0.020
 FG1  plan-4  N16  0.020
 FG1  plan-4  C12  0.020
 FG1  plan-4  O13  0.020
 FG1  plan-4  C11  0.020
 FG1  plan-4  H16  0.020
 FG1  plan-5  C11  0.020
 FG1  plan-5  N10  0.020
 FG1  plan-5  C8   0.020
 FG1  plan-5  O9   0.020
 FG1  plan-5  C7   0.020
 FG1  plan-5  H10  0.020
 FG1  plan-6  C6   0.020
 FG1  plan-6  N5   0.020
 FG1  plan-6  C3   0.020
 FG1  plan-6  O4   0.020
 FG1  plan-6  C2   0.020
 FG1  plan-6  HN5  0.020

