# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 19:53:24 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-{4-[(phenylcarbonyl)amino]phenyl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccc(NC(=O)c2ccccc2)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
 M84  M84  '3-{4-[(phenylcarbonyl)amino]phenyl}propanoic acid'  ligand  34  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M84
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
 M84  O4B   O  O      0  -0.464   2.3660  -1.8473  -0.5651
 M84  C4B   C  C      0   0.522   2.6083  -0.7053  -0.2105
 M84  CW2   C  CR6    0  -0.039   4.0036  -0.1708  -0.2445
 M84  CW3   C  CR16   0  -0.265   5.0524  -1.0794  -0.1122
 M84  CW4   C  CR16   0  -0.242   6.3670  -0.6430  -0.1538
 M84  CW5   C  CR16   0  -0.250   6.6493   0.7030  -0.3514
 M84  CW6   C  CR16   0  -0.240   5.6102   1.6103  -0.5047
 M84  CW7   C  CR16   0  -0.295   4.2931   1.1776  -0.4483
 M84  NB4   N  NH1    0  -0.754   1.6732   0.1602   0.2490
 M84  CB4   C  CR6    0   0.355   0.2860  -0.0081   0.3521
 M84  CB3   C  CR16   0  -0.340  -0.4344   1.0536   0.9042
 M84  CB2   C  CR16   0  -0.299  -1.8096   0.9842   1.0388
 M84  CB5   C  CR16   0  -0.300  -0.4113  -1.1443  -0.0582
 M84  CB6   C  CR16   0  -0.302  -1.7917  -1.1917   0.0859
 M84  CB1   C  CR6    0   0.122  -2.5225  -0.1417   0.6315
 M84  C3B   C  CH2    0  -0.497  -4.0211  -0.1987   0.7228
 M84  C2B   C  CH2    0  -0.574  -4.6833   0.3405  -0.5427
 M84  C1B   C  C      0   0.413  -6.2224   0.2979  -0.5566
 M84  O1B   O  O      0  -0.607  -6.7987  -0.2434   0.4070
 M84  OXT   O  OC    -1  -0.630  -6.7704   0.8135  -1.5534
 M84  HB4   H  HNH1   0   0.420   2.0111   1.0363   0.6170
 M84  HW3   H  HCR6   0   0.262   4.8401  -2.1304   0.0320
 M84  HW7   H  HCR6   0   0.263   3.5029   1.9033  -0.5960
 M84  HW4   H  HCR6   0   0.264   7.1729  -1.3550  -0.0352
 M84  HW5   H  HCR6   0   0.265   7.6762   1.0418  -0.3924
 M84  HW6   H  HCR6   0   0.266   5.8224   2.6574  -0.6749
 M84  HB3   H  HCR6   0   0.266   0.0892   1.9431   1.2357
 M84  HB5   H  HCR6   0   0.276   0.1013  -1.9911  -0.4823
 M84  HB2   H  HCR6   0   0.248  -2.3354   1.8265   1.4731
 M84  HB6   H  HCR6   0   0.245  -2.3101  -2.0860  -0.2405
 M84  H3B1  H  HCH2   0   0.228  -4.3396  -1.2294   0.8920
 M84  H3B2  H  HCH2   0   0.227  -4.3606   0.3758   1.5880
 M84  H2B1  H  HCH2   0   0.226  -4.3617   1.3733  -0.7161
 M84  H2B2  H  HCH2   0   0.229  -4.3166  -0.2194  -1.4109

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
 M84  O4B  C4B   double    1.220  0.020  1.220
 M84  C4B  CW2   single    1.495  0.020  1.495
 M84  C4B  NB4   single    1.354  0.020  1.354
 M84  CW2  CW3   aromatic  1.394  0.020  1.394
 M84  CW2  CW7   aromatic  1.394  0.020  1.394
 M84  CW3  CW4   aromatic  1.386  0.020  1.386
 M84  CW4  CW5   aromatic  1.389  0.020  1.389
 M84  CW5  CW6   aromatic  1.388  0.020  1.388
 M84  CW6  CW7   aromatic  1.388  0.020  1.388
 M84  NB4  CB4   single    1.401  0.020  1.401
 M84  CB4  CB3   aromatic  1.397  0.020  1.397
 M84  CB4  CB5   aromatic  1.395  0.020  1.395
 M84  CB3  CB2   aromatic  1.384  0.020  1.384
 M84  CB2  CB1   aromatic  1.393  0.020  1.393
 M84  CB5  CB6   aromatic  1.389  0.020  1.389
 M84  CB6  CB1   aromatic  1.391  0.020  1.391
 M84  CB1  C3B   single    1.502  0.020  1.502
 M84  C3B  C2B   single    1.527  0.020  1.527
 M84  C2B  C1B   single    1.540  0.020  1.540
 M84  C1B  O1B   deloc     1.246  0.020  1.246
 M84  C1B  OXT   deloc     1.249  0.020  1.249
 M84  NB4  HB4   single    0.860  0.020  1.020
 M84  CW3  HW3   single    0.930  0.020  1.080
 M84  CW7  HW7   single    0.930  0.020  1.080
 M84  CW4  HW4   single    0.930  0.020  1.080
 M84  CW5  HW5   single    0.930  0.020  1.080
 M84  CW6  HW6   single    0.930  0.020  1.080
 M84  CB3  HB3   single    0.930  0.020  1.080
 M84  CB5  HB5   single    0.930  0.020  1.080
 M84  CB2  HB2   single    0.930  0.020  1.080
 M84  CB6  HB6   single    0.930  0.020  1.080
 M84  C3B  H3B1  single    0.970  0.020  1.090
 M84  C3B  H3B2  single    0.970  0.020  1.090
 M84  C2B  H2B1  single    0.970  0.020  1.090
 M84  C2B  H2B2  single    0.970  0.020  1.090

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
 M84  NB4   C4B  CW2   115.07  3.000
 M84  NB4   C4B  O4B   124.03  3.000
 M84  CW2   C4B  O4B   120.90  3.000
 M84  CW7   CW2  CW3   119.22  3.000
 M84  CW7   CW2  C4B   122.89  3.000
 M84  CW3   CW2  C4B   117.85  3.000
 M84  HW3   CW3  CW4   119.74  3.000
 M84  HW3   CW3  CW2   119.88  3.000
 M84  CW4   CW3  CW2   120.38  3.000
 M84  HW4   CW4  CW5   120.12  3.000
 M84  HW4   CW4  CW3   119.74  3.000
 M84  CW5   CW4  CW3   120.14  3.000
 M84  HW5   CW5  CW6   120.10  3.000
 M84  HW5   CW5  CW4   120.10  3.000
 M84  CW6   CW5  CW4   119.80  3.000
 M84  HW6   CW6  CW7   119.63  3.000
 M84  HW6   CW6  CW5   120.22  3.000
 M84  CW7   CW6  CW5   120.15  3.000
 M84  HW7   CW7  CW6   118.56  3.000
 M84  HW7   CW7  CW2   121.10  3.000
 M84  CW6   CW7  CW2   120.31  3.000
 M84  HB4   NB4  CB4   114.16  3.000
 M84  HB4   NB4  C4B   116.58  3.000
 M84  CB4   NB4  C4B   129.17  3.000
 M84  CB5   CB4  CB3   118.53  3.000
 M84  CB5   CB4  NB4   124.83  3.000
 M84  CB3   CB4  NB4   116.64  3.000
 M84  HB3   CB3  CB2   119.44  3.000
 M84  HB3   CB3  CB4   119.70  3.000
 M84  CB2   CB3  CB4   120.86  3.000
 M84  HB2   CB2  CB1   119.80  3.000
 M84  HB2   CB2  CB3   118.83  3.000
 M84  CB1   CB2  CB3   121.37  3.000
 M84  HB5   CB5  CB6   119.15  3.000
 M84  HB5   CB5  CB4   121.23  3.000
 M84  CB6   CB5  CB4   119.62  3.000
 M84  HB6   CB6  CB1   119.32  3.000
 M84  HB6   CB6  CB5   118.18  3.000
 M84  CB1   CB6  CB5   122.50  3.000
 M84  C3B   CB1  CB6   121.29  3.000
 M84  C3B   CB1  CB2   121.54  3.000
 M84  CB6   CB1  CB2   117.12  3.000
 M84  H3B2  C3B  H3B1  106.44  3.000
 M84  H3B2  C3B  C2B   109.62  3.000
 M84  H3B1  C3B  C2B   109.59  3.000
 M84  H3B2  C3B  CB1   109.76  3.000
 M84  H3B1  C3B  CB1   109.65  3.000
 M84  C2B   C3B  CB1   111.64  3.000
 M84  H2B2  C2B  H2B1  104.95  3.000
 M84  H2B2  C2B  C1B   108.24  3.000
 M84  H2B1  C2B  C1B   108.55  3.000
 M84  H2B2  C2B  C3B   109.33  3.000
 M84  H2B1  C2B  C3B   109.69  3.000
 M84  C1B   C2B  C3B   115.55  3.000
 M84  OXT   C1B  O1B   126.40  3.000
 M84  OXT   C1B  C2B   115.74  3.000
 M84  O1B   C1B  C2B   117.85  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
 M84  CONST_01  CW5  CW4  CW3  CW2    0.00   0.0  0
 M84  CONST_02  CW5  CW6  CW7  CW2    0.00   0.0  0
 M84  CONST_03  CW6  CW7  CW2  CW3    0.00   0.0  0
 M84  CONST_04  CW6  CW5  CW4  CW3    0.00   0.0  0
 M84  CONST_05  CW7  CW2  CW3  CW4    0.00   0.0  0
 M84  CONST_06  CW7  CW6  CW5  CW4    0.00   0.0  0
 M84  CONST_07  CB1  CB2  CB3  CB4    0.00   0.0  0
 M84  CONST_08  CB1  CB6  CB5  CB4    0.00   0.0  0
 M84  CONST_09  CB6  CB5  CB4  CB3    0.00   0.0  0
 M84  CONST_10  CB6  CB1  CB2  CB3    0.00   0.0  0
 M84  CONST_11  CB5  CB4  CB3  CB2    0.00   0.0  0
 M84  CONST_12  CB5  CB6  CB1  CB2    0.00   0.0  0
 M84  CONST_13  CW4  CW3  CW2  C4B  180.00   0.0  0
 M84  CONST_14  CW6  CW7  CW2  C4B  180.00   0.0  0
 M84  CONST_15  CB2  CB3  CB4  NB4  180.00   0.0  0
 M84  CONST_16  CB6  CB5  CB4  NB4  180.00   0.0  0
 M84  CONST_17  C3B  CB1  CB2  CB3  180.00   0.0  0
 M84  CONST_18  C3B  CB1  CB6  CB5  180.00   0.0  0
 M84  CONST_19  HW4  CW4  CW3  CW2  180.00   0.0  0
 M84  CONST_20  HW6  CW6  CW7  CW2  180.00   0.0  0
 M84  CONST_21  HW7  CW7  CW2  CW3  180.00   0.0  0
 M84  CONST_22  HW5  CW5  CW4  CW3  180.00   0.0  0
 M84  CONST_23  HW3  CW3  CW4  CW5  180.00   0.0  0
 M84  CONST_24  HB2  CB2  CB3  CB4  180.00   0.0  0
 M84  CONST_25  HB6  CB6  CB5  CB4  180.00   0.0  0
 M84  CONST_26  HB5  CB5  CB4  CB3  180.00   0.0  0
 M84  CONST_27  HB3  CB3  CB4  CB5  180.00   0.0  0
 M84  CONST_28  CB4  NB4  C4B  CW2  180.00   0.0  0
 M84  CONST_29  CB3  CB4  NB4  C4B  180.00   0.0  0
 M84  CONST_30  CB5  CB4  NB4  C4B    0.00   0.0  0
 M84  CONST_31  HB4  NB4  CB4  CB3    0.00   0.0  0
 M84  CONST_32  CB4  NB4  C4B  O4B    0.00   0.0  0
 M84  Var_01    CW3  CW2  C4B  O4B  -27.50  30.0  2
 M84  Var_02    C2B  C3B  CB1  CB2   88.97  30.0  2
 M84  Var_03    C1B  C2B  C3B  CB1  178.84  30.0  3
 M84  Var_04    O1B  C1B  C2B  C3B   -4.59  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
 M84  plan-1  C4B  0.020
 M84  plan-1  CW2  0.020
 M84  plan-1  CW3  0.020
 M84  plan-1  CW4  0.020
 M84  plan-1  CW5  0.020
 M84  plan-1  CW6  0.020
 M84  plan-1  CW7  0.020
 M84  plan-1  HW3  0.020
 M84  plan-1  HW7  0.020
 M84  plan-1  HW4  0.020
 M84  plan-1  HW5  0.020
 M84  plan-1  HW6  0.020
 M84  plan-2  NB4  0.020
 M84  plan-2  CB4  0.020
 M84  plan-2  CB3  0.020
 M84  plan-2  CB2  0.020
 M84  plan-2  CB5  0.020
 M84  plan-2  CB6  0.020
 M84  plan-2  CB1  0.020
 M84  plan-2  C3B  0.020
 M84  plan-2  HB3  0.020
 M84  plan-2  HB5  0.020
 M84  plan-2  HB2  0.020
 M84  plan-2  HB6  0.020
 M84  plan-3  O4B  0.020
 M84  plan-3  C4B  0.020
 M84  plan-3  CW2  0.020
 M84  plan-3  NB4  0.020
 M84  plan-3  CB4  0.020
 M84  plan-3  HB4  0.020
 M84  plan-4  C2B  0.020
 M84  plan-4  C1B  0.020
 M84  plan-4  O1B  0.020
 M84  plan-4  OXT  0.020

