# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:40:08 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-methyl-1-benzofuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(oc2ccccc12)C(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
 JLM  JLM  '3-methyl-1-benzofuran-2-carboxylic acid'  ligand  20  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JLM
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
 JLM  C10   C  CR56   0   0.054   0.9703  -0.6081   0.0066
 JLM  C01   C  CH3    0  -0.759  -0.8713  -2.4232   0.0012
 JLM  C02   C  CR5    0  -0.002  -0.4120  -1.0072  -0.0047
 JLM  C03   C  CR5    0   0.121  -1.1277   0.1488  -0.0187
 JLM  O04   O  O      0  -0.460  -0.2979   1.2423  -0.0185
 JLM  C05   C  CR56   0   0.355   0.9652   0.7866  -0.0026
 JLM  C06   C  CR16   0  -0.346   2.1214   1.5505   0.0058
 JLM  C07   C  CR16   0  -0.273   3.3212   0.8560   0.0251
 JLM  C08   C  CR16   0  -0.264   3.3556  -0.5452   0.0350
 JLM  C09   C  CR16   0  -0.358   2.1884  -1.2894   0.0257
 JLM  C11   C  C      0   0.347  -2.6049   0.4445  -0.0277
 JLM  O12   O  O      0  -0.581  -3.3594  -0.5457  -0.0312
 JLM  O13   O  OC    -1  -0.591  -2.9224   1.6455  -0.0286
 JLM  H011  H  HCH3   0   0.236  -0.4974  -2.9459   0.8843
 JLM  H012  H  HCH3   0   0.259  -1.9541  -2.4897  -0.0063
 JLM  H013  H  HCH3   0   0.236  -0.4840  -2.9579  -0.8688
 JLM  H061  H  HCR6   0   0.265   2.0931   2.6322  -0.0013
 JLM  H071  H  HCR6   0   0.257   4.2510   1.4096   0.0335
 JLM  H081  H  HCR6   0   0.253   4.3129  -1.0498   0.0514
 JLM  H091  H  HCR6   0   0.251   2.2228  -2.3717   0.0337

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
 JLM  C01  C02   single    1.489  0.020  1.489
 JLM  C09  C08   aromatic  1.384  0.020  1.384
 JLM  C09  C10   aromatic  1.396  0.020  1.396
 JLM  C08  C07   aromatic  1.402  0.020  1.402
 JLM  C10  C02   aromatic  1.439  0.020  1.439
 JLM  C10  C05   aromatic  1.395  0.020  1.395
 JLM  C02  C03   aromatic  1.360  0.020  1.360
 JLM  C07  C06   aromatic  1.386  0.020  1.386
 JLM  O12  C11   deloc     1.245  0.020  1.245
 JLM  C03  C11   single    1.507  0.020  1.507
 JLM  C03  O04   aromatic  1.373  0.020  1.373
 JLM  C05  C06   aromatic  1.386  0.020  1.386
 JLM  C05  O04   aromatic  1.343  0.020  1.343
 JLM  C11  O13   deloc     1.242  0.020  1.242
 JLM  C01  H011  single    0.970  0.020  1.090
 JLM  C01  H012  single    0.970  0.020  1.090
 JLM  C01  H013  single    0.970  0.020  1.090
 JLM  C06  H061  single    0.930  0.020  1.080
 JLM  C07  H071  single    0.930  0.020  1.080
 JLM  C08  H081  single    0.930  0.020  1.080
 JLM  C09  H091  single    0.930  0.020  1.080

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
 JLM  C09   C10  C05   119.43  3.000
 JLM  C05   C10  C02   105.89  3.000
 JLM  C09   C10  C02   134.68  3.000
 JLM  H013  C01  H012  108.57  3.000
 JLM  H013  C01  H011  106.76  3.000
 JLM  H012  C01  H011  108.53  3.000
 JLM  H013  C01  C02   110.68  3.000
 JLM  H012  C01  C02   111.49  3.000
 JLM  H011  C01  C02   110.66  3.000
 JLM  C03   C02  C01   130.27  3.000
 JLM  C03   C02  C10   105.66  3.000
 JLM  C01   C02  C10   124.07  3.000
 JLM  C11   C03  O04   115.87  3.000
 JLM  O04   C03  C02   111.05  3.000
 JLM  C11   C03  C02   133.08  3.000
 JLM  C05   O04  C03   107.35  3.000
 JLM  C06   C05  O04   126.71  3.000
 JLM  O04   C05  C10   110.05  3.000
 JLM  C06   C05  C10   123.24  3.000
 JLM  H061  C06  C07   121.56  3.000
 JLM  H061  C06  C05   121.95  3.000
 JLM  C07   C06  C05   116.48  3.000
 JLM  H071  C07  C08   119.36  3.000
 JLM  H071  C07  C06   119.17  3.000
 JLM  C08   C07  C06   121.47  3.000
 JLM  H081  C08  C09   119.69  3.000
 JLM  H081  C08  C07   119.20  3.000
 JLM  C09   C08  C07   121.11  3.000
 JLM  H091  C09  C08   120.69  3.000
 JLM  H091  C09  C10   121.04  3.000
 JLM  C08   C09  C10   118.26  3.000
 JLM  O13   C11  O12   127.89  3.000
 JLM  O13   C11  C03   116.12  3.000
 JLM  O12   C11  C03   115.99  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
 JLM  CONST_01  C07   C08  C09  C10    0.00   0.0  0
 JLM  CONST_02  O04   C03  C02  C10    0.00   0.0  0
 JLM  CONST_03  C07   C06  C05  C10    0.00   0.0  0
 JLM  CONST_04  C03   O04  C05  C10    0.00   0.0  0
 JLM  CONST_05  C08   C09  C10  C02  180.00   0.0  0
 JLM  CONST_06  C06   C05  C10  C02  180.00   0.0  0
 JLM  CONST_07  O04   C05  C10  C02    0.00   0.0  0
 JLM  CONST_08  C05   O04  C03  C02    0.00   0.0  0
 JLM  CONST_09  C09   C10  C02  C03  180.00   0.0  0
 JLM  CONST_10  C05   C10  C02  C03    0.00   0.0  0
 JLM  CONST_11  C06   C05  O04  C03  180.00   0.0  0
 JLM  CONST_12  C09   C10  C05  O04  180.00   0.0  0
 JLM  CONST_13  C07   C06  C05  O04  180.00   0.0  0
 JLM  CONST_14  C08   C09  C10  C05    0.00   0.0  0
 JLM  CONST_15  C08   C07  C06  C05    0.00   0.0  0
 JLM  CONST_16  C09   C08  C07  C06    0.00   0.0  0
 JLM  CONST_17  C09   C10  C05  C06    0.00   0.0  0
 JLM  CONST_18  C11   C03  C02  C10  180.00   0.0  0
 JLM  CONST_19  C09   C10  C02  C01    0.00   0.0  0
 JLM  CONST_20  C05   C10  C02  C01  180.00   0.0  0
 JLM  CONST_21  O04   C03  C02  C01  180.00   0.0  0
 JLM  CONST_22  C11   C03  O04  C05  180.00   0.0  0
 JLM  CONST_23  H081  C08  C09  C10  180.00   0.0  0
 JLM  CONST_24  H061  C06  C05  C10  180.00   0.0  0
 JLM  CONST_25  H091  C09  C10  C02    0.00   0.0  0
 JLM  CONST_26  H071  C07  C06  C05  180.00   0.0  0
 JLM  Var_01    O12   C11  C03  C02   -0.50  30.0  2
 JLM  Var_02    H011  C01  C02  C10   58.92  30.0  2

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
 JLM  plan-1  C10   0.020
 JLM  plan-1  C01   0.020
 JLM  plan-1  C02   0.020
 JLM  plan-1  C03   0.020
 JLM  plan-1  O04   0.020
 JLM  plan-1  C05   0.020
 JLM  plan-1  C06   0.020
 JLM  plan-1  C07   0.020
 JLM  plan-1  C08   0.020
 JLM  plan-1  C09   0.020
 JLM  plan-1  C11   0.020
 JLM  plan-1  H061  0.020
 JLM  plan-1  H071  0.020
 JLM  plan-1  H081  0.020
 JLM  plan-1  H091  0.020
 JLM  plan-2  C03   0.020
 JLM  plan-2  C11   0.020
 JLM  plan-2  O12   0.020
 JLM  plan-2  O13   0.020

