# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 22:57:47 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: (5-fluoro-1H-indol-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1c[nH]c2ccc(F)cc12
#
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
 2LZ  2LZ  "(5-fluoro-1H-indol-3-yl)acetic acid"  ligand  21  14  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2LZ
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
 2LZ  C4   C  CR56   0   0.047  106.3293  20.7784  -2.6980
 2LZ  C5   C  CR16   0  -0.534  107.1671  21.5802  -3.4822
 2LZ  C6   C  CR6    0   0.518  108.3007  22.0790  -2.8901
 2LZ  C8   C  CR5    0   0.047  105.0950  20.1086  -2.9672
 2LZ  C9   C  CR15   0  -0.092  104.7503  19.4882  -1.7992
 2LZ  C12  C  CH2    0  -0.699  104.3855  20.0798  -4.2748
 2LZ  C13  C  C      0   0.403  103.8434  21.4487  -4.7641
 2LZ  C3   C  CR56   0   0.343  106.6701  20.5217  -1.3511
 2LZ  C1   C  CR16   0  -0.439  108.6499  21.8239  -1.5614
 2LZ  C2   C  CR16   0  -0.286  107.8288  21.0369  -0.7749
 2LZ  F7   F  F      0  -0.331  109.1255  22.8613  -3.6208
 2LZ  N10  N  NR15   0  -0.689  105.6857  19.7342  -0.8298
 2LZ  O14  O  O      0  -0.616  103.7701  21.5918  -6.0011
 2LZ  O15  O  OC    -1  -0.597  103.4942  22.2652  -3.8919
 2LZ  H1   H  HCR6   0   0.258  106.9354  21.8010  -4.5170
 2LZ  H2   H  HCR5   0   0.273  103.8893  18.8743  -1.5830
 2LZ  H3   H  HCH2   0   0.241  103.5294  19.3990  -4.2040
 2LZ  H4   H  HCH2   0   0.216  105.0342  19.6553  -5.0468
 2LZ  H5   H  HCR6   0   0.266  109.5602  22.2442  -1.1543
 2LZ  H6   H  HCR6   0   0.265  108.0865  20.8331   0.2566
 2LZ  H7   H  HNR5   0   0.404  105.6514  19.3833   0.1123

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
 2LZ  O14  C13  deloc     1.247  0.020  1.247
 2LZ  C13  C12  single    1.551  0.020  1.551
 2LZ  C13  O15  deloc     1.245  0.020  1.245
 2LZ  C12  C8   single    1.488  0.020  1.488
 2LZ  F7   C6   single    1.351  0.020  1.351
 2LZ  C5   C6   aromatic  1.373  0.020  1.373
 2LZ  C5   C4   aromatic  1.400  0.020  1.400
 2LZ  C8   C4   aromatic  1.430  0.020  1.430
 2LZ  C8   C9   aromatic  1.367  0.020  1.367
 2LZ  C6   C1   aromatic  1.397  0.020  1.397
 2LZ  C4   C3   aromatic  1.413  0.020  1.413
 2LZ  C9   N10  aromatic  1.369  0.020  1.369
 2LZ  C1   C2   aromatic  1.383  0.020  1.383
 2LZ  C3   N10  aromatic  1.364  0.020  1.364
 2LZ  C3   C2   aromatic  1.393  0.020  1.393
 2LZ  C5   H1   single    0.930  0.020  1.080
 2LZ  C9   H2   single    0.930  0.020  1.080
 2LZ  C12  H3   single    0.970  0.020  1.090
 2LZ  C12  H4   single    0.970  0.020  1.090
 2LZ  C1   H5   single    0.930  0.020  1.080
 2LZ  C2   H6   single    0.930  0.020  1.080
 2LZ  N10  H7   single    0.860  0.020  1.020

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
 2LZ  C3   C4   C8   107.62  3.000
 2LZ  C3   C4   C5   119.58  3.000
 2LZ  C8   C4   C5   132.80  3.000
 2LZ  H1   C5   C6   120.97  3.000
 2LZ  H1   C5   C4   121.59  3.000
 2LZ  C6   C5   C4   117.44  3.000
 2LZ  F7   C6   C1   117.86  3.000
 2LZ  C1   C6   C5   123.37  3.000
 2LZ  F7   C6   C5   118.76  3.000
 2LZ  C12  C8   C9   128.46  3.000
 2LZ  C9   C8   C4   105.63  3.000
 2LZ  C12  C8   C4   125.88  3.000
 2LZ  H2   C9   N10  120.35  3.000
 2LZ  H2   C9   C8   129.09  3.000
 2LZ  N10  C9   C8   110.56  3.000
 2LZ  H4   C12  H3   105.52  3.000
 2LZ  H4   C12  C13  109.08  3.000
 2LZ  H3   C12  C13  107.19  3.000
 2LZ  H4   C12  C8   110.17  3.000
 2LZ  H3   C12  C8   109.13  3.000
 2LZ  C13  C12  C8   115.26  3.000
 2LZ  O15  C13  O14  127.10  3.000
 2LZ  O15  C13  C12  117.11  3.000
 2LZ  O14  C13  C12  115.76  3.000
 2LZ  N10  C3   C2   130.97  3.000
 2LZ  C2   C3   C4   121.87  3.000
 2LZ  N10  C3   C4   107.16  3.000
 2LZ  H5   C1   C2   120.44  3.000
 2LZ  H5   C1   C6   119.80  3.000
 2LZ  C2   C1   C6   119.76  3.000
 2LZ  H6   C2   C1   120.51  3.000
 2LZ  H6   C2   C3   121.51  3.000
 2LZ  C1   C2   C3   117.98  3.000
 2LZ  H7   N10  C3   125.73  3.000
 2LZ  H7   N10  C9   125.24  3.000
 2LZ  C3   N10  C9   109.03  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
 2LZ  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 2LZ  CONST_02  N10  C9   C8   C4      0.00   0.0  0
 2LZ  CONST_03  C9   N10  C3   C4      0.00   0.0  0
 2LZ  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 2LZ  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 2LZ  CONST_06  C9   C8   C4   C5    180.00   0.0  0
 2LZ  CONST_07  N10  C3   C4   C5    180.00   0.0  0
 2LZ  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 2LZ  CONST_09  C8   C4   C5   C6    180.00   0.0  0
 2LZ  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 2LZ  CONST_11  C3   C2   C1   C6      0.00   0.0  0
 2LZ  CONST_12  N10  C3   C4   C8      0.00   0.0  0
 2LZ  CONST_13  C2   C3   C4   C8    180.00   0.0  0
 2LZ  CONST_14  C3   N10  C9   C8      0.00   0.0  0
 2LZ  CONST_15  C3   C4   C8   C9      0.00   0.0  0
 2LZ  CONST_16  C2   C3   N10  C9    180.00   0.0  0
 2LZ  CONST_17  N10  C3   C2   C1    180.00   0.0  0
 2LZ  CONST_18  F7   C6   C5   C4    180.00   0.0  0
 2LZ  CONST_19  C12  C8   C4   C5      0.00   0.0  0
 2LZ  CONST_20  C3   C4   C8   C12   180.00   0.0  0
 2LZ  CONST_21  N10  C9   C8   C12   180.00   0.0  0
 2LZ  CONST_22  F7   C6   C1   C2    180.00   0.0  0
 2LZ  CONST_23  H2   C9   C8   C4    180.00   0.0  0
 2LZ  CONST_24  H7   N10  C3   C4    180.00   0.0  0
 2LZ  CONST_25  H6   C2   C3   C4    180.00   0.0  0
 2LZ  CONST_26  H5   C1   C6   C5    180.00   0.0  0
 2LZ  CONST_27  H6   C2   C1   C6    180.00   0.0  0
 2LZ  CONST_28  H1   C5   C4   C8      0.00   0.0  0
 2LZ  CONST_29  H7   N10  C9   C8    180.00   0.0  0
 2LZ  CONST_30  H1   C5   C4   C3    180.00   0.0  0
 2LZ  CONST_31  H2   C9   N10  C3    180.00   0.0  0
 2LZ  CONST_32  H5   C1   C2   C3    180.00   0.0  0
 2LZ  CONST_33  H1   C5   C6   C1    180.00   0.0  0
 2LZ  CONST_34  H7   N10  C3   C2      0.00   0.0  0
 2LZ  CONST_35  H6   C2   C3   N10     0.00   0.0  0
 2LZ  Var_01    C13  C12  C8   C4    -65.62  30.0  2
 2LZ  Var_02    C13  C12  C8   C9    116.55  30.0  2
 2LZ  Var_03    H3   C12  C8   C4    173.74  30.0  2
 2LZ  Var_04    H4   C12  C8   C4     58.33  30.0  2
 2LZ  Var_05    H3   C12  C8   C9     -4.09  30.0  2
 2LZ  Var_06    H4   C12  C8   C9   -119.50  30.0  2
 2LZ  Var_07    O14  C13  C12  C8    150.91  30.0  2
 2LZ  Var_08    O15  C13  C12  C8    -31.12  30.0  2
 2LZ  Var_09    H3   C12  C13  O14   -87.40  30.0  3
 2LZ  Var_10    H4   C12  C13  O14    26.39  30.0  3
 2LZ  Var_11    H3   C12  C13  O15    90.57  30.0  3
 2LZ  Var_12    H4   C12  C13  O15  -155.64  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
 2LZ  plan-1  C4   0.020
 2LZ  plan-1  C5   0.020
 2LZ  plan-1  C6   0.020
 2LZ  plan-1  C8   0.020
 2LZ  plan-1  C9   0.020
 2LZ  plan-1  C12  0.020
 2LZ  plan-1  C3   0.020
 2LZ  plan-1  C1   0.020
 2LZ  plan-1  C2   0.020
 2LZ  plan-1  F7   0.020
 2LZ  plan-1  N10  0.020
 2LZ  plan-1  H1   0.020
 2LZ  plan-1  H2   0.020
 2LZ  plan-1  H5   0.020
 2LZ  plan-1  H6   0.020
 2LZ  plan-1  H7   0.020
 2LZ  plan-2  C12  0.020
 2LZ  plan-2  C13  0.020
 2LZ  plan-2  O14  0.020
 2LZ  plan-2  O15  0.020

