# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 01:53:45 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  28  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  -0.606   6.5711  -1.1088  -0.0147
 707  C1   C   C      0   0.422   6.3722   0.1204   0.0348
 707  C2   C   CH2    0  -0.634   4.9108   0.6036   0.0822
 707  C3   C   CH2    0  -0.236   3.8792  -0.5078   0.0693
 707  N1   N   NH1    0  -0.661   2.5400   0.0535   0.1094
 707  C4   C   C      0   0.546   1.4414  -0.6615  -0.1679
 707  O2   O   O      0  -0.498   1.4831  -1.8479  -0.4742
 707  C5   C   CR6    0  -0.061   0.1367   0.0637  -0.0917
 707  C6   C   CR16   0  -0.236  -1.0252  -0.6979   0.0254
 707  C7   C   CR6    0  -0.212  -2.2590  -0.0852   0.0886
 707  BR   BR  BR     0  -0.027  -3.8147  -1.1310   0.2673
 707  C8   C   CR6    0   0.452  -2.3845   1.3093   0.0195
 707  O3   O   O2     0  -0.447  -3.6148   1.8164   0.0816
 707  C9   C   CH3    0  -0.441  -3.7829   3.2235   0.0173
 707  C10  C   CR16   0  -0.376  -1.2212   2.0648  -0.1143
 707  C11  C   CR16   0  -0.274   0.0174   1.4464  -0.1688
 707  H2   H   HCH2   0   0.234   4.7833   1.2236   0.9771
 707  H3   H   HCH2   0   0.237   4.7399   1.2747  -0.7663
 707  H4   H   HCH2   0   0.231   3.9807  -1.1097  -0.8337
 707  H5   H   HCH2   0   0.226   4.0312  -1.1823   0.9166
 707  H6   H   HNH1   0   0.403   2.4410   0.9720   0.5098
 707  H7   H   HCR6   0   0.278  -0.9521  -1.7761   0.0729
 707  H8   H   HCH3   0   0.268  -4.8519   3.4031   0.0876
 707  H9   H   HCH3   0   0.238  -3.2829   3.7286   0.8466
 707  H10  H   HCH3   0   0.238  -3.4156   3.6322  -0.9266
 707  H11  H   HCR6   0   0.297  -1.2680   3.1423  -0.1862
 707  H12  H   HCR6   0   0.264   0.8868   2.0781  -0.2973
 707  O4   O   OC    -1  -0.625   7.2403   1.0158   0.0481

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    1.453  0.020  1.453
 707  C3   C2   single    1.516  0.020  1.516
 707  N1   C4   single    1.340  0.020  1.340
 707  O2   C4   double    1.226  0.020  1.226
 707  C2   C1   single    1.540  0.020  1.540
 707  C4   C5   single    1.495  0.020  1.495
 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   deloc     1.246  0.020  1.246
 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   deloc     1.247  0.020  1.247

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   115.78  3.000
 707  O4   C1   O1   126.69  3.000
 707  C2   C1   O1   117.52  3.000
 707  H3   C2   H2   105.53  3.000
 707  H3   C2   C3   109.66  3.000
 707  H2   C2   C3   110.02  3.000
 707  H3   C2   C1   108.45  3.000
 707  H2   C2   C1   108.24  3.000
 707  C3   C2   C1   114.54  3.000
 707  H5   C3   H4   106.76  3.000
 707  H5   C3   N1   110.19  3.000
 707  H4   C3   N1   108.79  3.000
 707  H5   C3   C2   110.54  3.000
 707  H4   C3   C2   110.39  3.000
 707  N1   C3   C2   110.10  3.000
 707  H6   N1   C4   119.24  3.000
 707  H6   N1   C3   117.01  3.000
 707  C4   N1   C3   122.96  3.000
 707  C5   C4   O2   120.79  3.000
 707  C5   C4   N1   116.51  3.000
 707  O2   C4   N1   122.70  3.000
 707  C11  C5   C6   118.46  3.000
 707  C6   C5   C4   117.82  3.000
 707  C11  C5   C4   123.69  3.000
 707  H7   C6   C7   120.08  3.000
 707  H7   C6   C5   119.46  3.000
 707  C7   C6   C5   120.45  3.000
 707  C8   C7   BR   118.89  3.000
 707  BR   C7   C6   119.79  3.000
 707  C8   C7   C6   121.32  3.000
 707  C10  C8   O3   124.69  3.000
 707  O3   C8   C7   117.33  3.000
 707  C10  C8   C7   117.99  3.000
 707  C9   O3   C8   119.00  3.000
 707  H10  C9   H9   109.22  3.000
 707  H10  C9   H8   108.96  3.000
 707  H9   C9   H8   108.96  3.000
 707  H10  C9   O3   111.75  3.000
 707  H9   C9   O3   111.72  3.000
 707  H8   C9   O3   106.12  3.000
 707  H11  C10  C11  118.75  3.000
 707  H11  C10  C8   120.71  3.000
 707  C11  C10  C8   120.54  3.000
 707  H12  C11  C10  117.54  3.000
 707  H12  C11  C5   121.21  3.000
 707  C10  C11  C5   121.24  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  Var_01    C11  C5   C4   N1    20.69  30.0  2
 707  Var_02    C10  C8   O3   C9    -0.39  30.0  2
 707  Var_03    H8   C9   O3   C8  -179.89  30.0  3
 707  Var_04    C3   C2   C1   O1     0.31  30.0  3
 707  Var_05    N1   C3   C2   C1  -179.70  30.0  2
 707  Var_06    C4   N1   C3   C2   165.75  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

