# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:02:07 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-(3-bromo-4-methoxybenzoyl)-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1Br)C(=O)NCCC(O)=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
 707  707  N-(3-bromo-4-methoxybenzoyl)-beta-alanine  ligand  29  17  .  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_707
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
 707  O1   O   O     0  -0.442   6.6139  -1.0951  -0.0258
 707  C1   C   C     0   0.557   6.3106   0.0715  -0.0332
 707  C2   C   CH2   0  -0.620   4.9020   0.5945  -0.0695
 707  C3   C   CH2   0  -0.242   3.8706  -0.5189  -0.1100
 707  N1   N   NH1   0  -0.664   2.5425   0.0550  -0.1471
 707  C4   C   C     0   0.545   1.4466  -0.6432   0.1982
 707  O2   O   O     0  -0.489   1.4950  -1.8043   0.5828
 707  C5   C   CR6   0  -0.063   0.1460   0.0814   0.0968
 707  C6   C   CR16  0  -0.234  -1.0179  -0.6774  -0.0167
 707  C7   C   CR6   0  -0.213  -2.2477  -0.0590  -0.0968
 707  BR   BR  BR    0  -0.025  -3.8077  -1.0976  -0.2737
 707  C8   C   CR6   0   0.454  -2.3655   1.3374  -0.0443
 707  O3   O   O2    0  -0.447  -3.5928   1.8493  -0.1182
 707  C9   C   CH3   0  -0.441  -3.7560   3.2574  -0.0590
 707  C10  C   CR16  0  -0.376  -1.1995   2.0894   0.0866
 707  C11  C   CR16  0  -0.270   0.0357   1.4656   0.1542
 707  H2   H   HCH2  0   0.294   4.7451   1.2303   0.8067
 707  H3   H   HCH2  0   0.290   4.8025   1.2502  -0.9402
 707  H4   H   HCH2  0   0.247   4.0365  -1.1632  -0.9779
 707  H5   H   HCH2  0   0.254   3.9565  -1.1456   0.7765
 707  H6   H   HNH1  0   0.407   2.4272   0.9191  -0.6523
 707  H7   H   HCR6  0   0.280  -0.9509  -1.7567  -0.0493
 707  H8   H   HCH3  0   0.268  -4.8237   3.4409  -0.1384
 707  H9   H   HCH3  0   0.238  -3.3947   3.6664   0.8870
 707  H10  H   HCH3  0   0.239  -3.2475   3.7584  -0.8854
 707  H11  H   HCR6  0   0.297  -1.2420   3.1678   0.1464
 707  H12  H   HCR6  0   0.267   0.9104   2.0904   0.2797
 707  O4   O   OH1   0  -0.593   7.1994   1.0573  -0.0070
 707  H1   H   HOH1  0   0.481   8.0979   0.6950   0.0162

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
 707  C3   N1   single    1.447  0.020  1.447
 707  C3   C2   single    1.518  0.020  1.518
 707  N1   C4   single    1.345  0.020  1.345
 707  O2   C4   double    1.224  0.020  1.224
 707  C2   C1   single    1.503  0.020  1.503
 707  C4   C5   single    1.492  0.020  1.492
 707  C11  C5   aromatic  1.390  0.020  1.390
 707  C11  C10  aromatic  1.385  0.020  1.385
 707  C5   C6   aromatic  1.394  0.020  1.394
 707  C1   O1   double    1.205  0.020  1.205
 707  C10  C8   aromatic  1.394  0.020  1.394
 707  C6   C7   aromatic  1.379  0.020  1.379
 707  C7   C8   aromatic  1.402  0.020  1.402
 707  C7   BR   single    1.883  0.020  1.883
 707  C8   O3   single    1.332  0.020  1.332
 707  O3   C9   single    1.419  0.020  1.419
 707  C2   H2   single    0.970  0.020  1.090
 707  C2   H3   single    0.970  0.020  1.090
 707  C3   H4   single    0.970  0.020  1.090
 707  C3   H5   single    0.970  0.020  1.090
 707  N1   H6   single    0.860  0.020  1.020
 707  C6   H7   single    0.930  0.020  1.080
 707  C9   H8   single    0.970  0.020  1.090
 707  C9   H9   single    0.970  0.020  1.090
 707  C9   H10  single    0.970  0.020  1.090
 707  C10  H11  single    0.930  0.020  1.080
 707  C11  H12  single    0.930  0.020  1.080
 707  C1   O4   single    1.328  0.020  1.328
 707  O4   H1   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
 707  O4   C1   C2   111.69  3.000
 707  O4   C1   O1   123.37  3.000
 707  C2   C1   O1   124.94  3.000
 707  H3   C2   H2   106.02  3.000
 707  H3   C2   C3   110.87  3.000
 707  H2   C2   C3   110.50  3.000
 707  H3   C2   C1   108.23  3.000
 707  H2   C2   C1   108.51  3.000
 707  C3   C2   C1   112.46  3.000
 707  H5   C3   H4   107.16  3.000
 707  H5   C3   N1   108.75  3.000
 707  H4   C3   N1   110.64  3.000
 707  H5   C3   C2   110.29  3.000
 707  H4   C3   C2   110.50  3.000
 707  N1   C3   C2   109.47  3.000
 707  H6   N1   C4   118.74  3.000
 707  H6   N1   C3   117.25  3.000
 707  C4   N1   C3   122.38  3.000
 707  C5   C4   O2   121.09  3.000
 707  C5   C4   N1   116.15  3.000
 707  O2   C4   N1   122.75  3.000
 707  C11  C5   C6   118.63  3.000
 707  C6   C5   C4   117.96  3.000
 707  C11  C5   C4   123.37  3.000
 707  H7   C6   C7   120.06  3.000
 707  H7   C6   C5   119.59  3.000
 707  C7   C6   C5   120.35  3.000
 707  C8   C7   BR   118.90  3.000
 707  BR   C7   C6   119.81  3.000
 707  C8   C7   C6   121.29  3.000
 707  C10  C8   O3   124.67  3.000
 707  O3   C8   C7   117.27  3.000
 707  C10  C8   C7   118.07  3.000
 707  C9   O3   C8   119.03  3.000
 707  H10  C9   H9   109.24  3.000
 707  H10  C9   H8   108.96  3.000
 707  H9   C9   H8   108.98  3.000
 707  H10  C9   O3   111.73  3.000
 707  H9   C9   O3   111.70  3.000
 707  H8   C9   O3   106.13  3.000
 707  H11  C10  C11  118.79  3.000
 707  H11  C10  C8   120.71  3.000
 707  C11  C10  C8   120.50  3.000
 707  H12  C11  C10  117.79  3.000
 707  H12  C11  C5   121.04  3.000
 707  C10  C11  C5   121.15  3.000
 707  H1   O4   C1   110.10  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
 707  CONST_01  C8   C10  C11  C5     0.00   0.0  0
 707  CONST_02  C8   C7   C6   C5     0.00   0.0  0
 707  CONST_03  C10  C11  C5   C6     0.00   0.0  0
 707  CONST_04  C10  C8   C7   C6     0.00   0.0  0
 707  CONST_05  C11  C5   C6   C7     0.00   0.0  0
 707  CONST_06  C11  C10  C8   C7     0.00   0.0  0
 707  CONST_07  C10  C11  C5   C4   180.00   0.0  0
 707  CONST_08  C7   C6   C5   C4   180.00   0.0  0
 707  CONST_09  BR   C7   C6   C5   180.00   0.0  0
 707  CONST_10  O3   C8   C7   C6   180.00   0.0  0
 707  CONST_11  C10  C8   C7   BR   180.00   0.0  0
 707  CONST_12  C11  C10  C8   O3   180.00   0.0  0
 707  CONST_13  H11  C10  C11  C5   180.00   0.0  0
 707  CONST_14  H12  C11  C5   C6   180.00   0.0  0
 707  CONST_15  H7   C6   C7   C8   180.00   0.0  0
 707  CONST_16  C5   C4   N1   C3   180.00   0.0  0
 707  CONST_17  H6   N1   C4   C5     0.00   0.0  0
 707  CONST_18  O2   C4   N1   C3     0.00   0.0  0
 707  CONST_19  H1   O4   C1   O1     0.00   0.0  0
 707  Var_01    C11  C5   C4   N1   -24.10  30.0  2
 707  Var_02    C10  C8   O3   C9    -0.15  30.0  2
 707  Var_03    H8   C9   O3   C8   179.91  30.0  3
 707  Var_04    C3   C2   C1   O1    -0.55  30.0  2
 707  Var_05    N1   C3   C2   C1  -179.85  30.0  2
 707  Var_06    C4   N1   C3   C2  -160.20  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
 707  plan-1  C4   0.020
 707  plan-1  C5   0.020
 707  plan-1  C6   0.020
 707  plan-1  C7   0.020
 707  plan-1  BR   0.020
 707  plan-1  C8   0.020
 707  plan-1  O3   0.020
 707  plan-1  C10  0.020
 707  plan-1  C11  0.020
 707  plan-1  H7   0.020
 707  plan-1  H11  0.020
 707  plan-1  H12  0.020
 707  plan-2  C3   0.020
 707  plan-2  N1   0.020
 707  plan-2  C4   0.020
 707  plan-2  O2   0.020
 707  plan-2  C5   0.020
 707  plan-2  H6   0.020
 707  plan-3  O1   0.020
 707  plan-3  C1   0.020
 707  plan-3  C2   0.020
 707  plan-3  O4   0.020
 707  plan-3  H1   0.020

