# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 05:05:11 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 3-[5-(aminomethyl)-4-(2-hydroxy-2-oxoethyl)-2-iodanyl-1~{H}-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1[nH]c(I)c(CCC(O)=O)c1CC(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
 FWL  FWL  '3-[5-(aminomethyl)-4-(2-hydroxy-2-oxoethyl)-2-iodanyl-1~{H}-pyrrol-3-yl]propanoic acid'  ligand  28  17  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FWL
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
 FWL  CHA  C  CH2    0  -0.377  -40.1395  -12.0707  -0.4987
 FWL  C1A  C  CR5    0   0.287  -38.8271  -11.3749  -0.3624
 FWL  C2A  C  CR5    0   0.021  -38.0040  -11.2255   0.7312
 FWL  C3A  C  CR5    0   0.075  -36.8499  -10.5017   0.3121
 FWL  C4A  C  CR5    0  -0.072  -37.0304  -10.2526  -1.0265
 FWL  NA   N  NR15   0  -0.640  -38.2170  -10.7808  -1.4300
 FWL  C5A  C  CH2    0  -0.717  -38.2731  -11.7339   2.1059
 FWL  C6A  C  C      0   0.413  -37.6023  -13.0825   2.4782
 FWL  O1A  O  O      0  -0.596  -36.6148  -13.4435   1.8119
 FWL  O2A  O  OC    -1  -0.620  -38.1056  -13.6760   3.4541
 FWL  C7A  C  CH2    0  -0.516  -35.7237  -10.0490   1.1826
 FWL  C8A  C  CH2    0  -0.571  -36.0002   -8.6956   1.8331
 FWL  C9A  C  C      0   0.407  -34.8907   -8.1369   2.7477
 FWL  O3A  O  O      0  -0.603  -33.8815   -8.8440   2.9421
 FWL  O4A  O  OC    -1  -0.623  -35.1060   -7.0035   3.2264
 FWL  N1   N  NH2    0  -0.785  -39.9872  -13.5231  -0.4954
 FWL  I4A  I  I      0   0.041  -35.7940   -9.2327  -2.3425
 FWL  H1   H  HCH2   0   0.215  -40.6550  -11.6846  -1.3891
 FWL  H2   H  HCH2   0   0.235  -40.7693  -11.8031   0.3532
 FWL  H3   H  HNR5   0   0.406  -38.5921  -10.7425  -2.3640
 FWL  H4   H  HCH2   0   0.235  -37.9301  -10.9968   2.8421
 FWL  H5   H  HCH2   0   0.224  -39.3506  -11.8231   2.2699
 FWL  H7   H  HCH2   0   0.224  -35.5491  -10.8045   1.9503
 FWL  H8   H  HCH2   0   0.216  -34.8003   -9.9936   0.6003
 FWL  H9   H  HCH2   0   0.215  -36.2099   -7.9548   1.0539
 FWL  H10  H  HCH2   0   0.221  -36.9248   -8.7566   2.4190
 FWL  H12  H  HNH2   0   0.346  -40.9039  -13.9498  -0.5547
 FWL  H13  H  HNH2   0   0.339  -39.4964  -13.8092  -1.3335

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
 FWL  I4A  C4A  single    2.074  0.020  2.074
 FWL  NA   C4A  aromatic  1.360  0.020  1.360
 FWL  NA   C1A  aromatic  1.366  0.020  1.366
 FWL  N1   CHA  single    1.460  0.020  1.460
 FWL  C4A  C3A  aromatic  1.373  0.020  1.373
 FWL  CHA  C1A  single    1.492  0.020  1.492
 FWL  C1A  C2A  aromatic  1.377  0.020  1.377
 FWL  C3A  C2A  aromatic  1.425  0.020  1.425
 FWL  C3A  C7A  single    1.494  0.020  1.494
 FWL  C2A  C5A  single    1.490  0.020  1.490
 FWL  C7A  C8A  single    1.527  0.020  1.527
 FWL  O1A  C6A  deloc     1.245  0.020  1.245
 FWL  C8A  C9A  single    1.543  0.020  1.543
 FWL  C5A  C6A  single    1.551  0.020  1.551
 FWL  O3A  C9A  deloc     1.248  0.020  1.248
 FWL  C9A  O4A  deloc     1.249  0.020  1.249
 FWL  C6A  O2A  deloc     1.248  0.020  1.248
 FWL  CHA  H1   single    0.970  0.020  1.090
 FWL  CHA  H2   single    0.970  0.020  1.090
 FWL  NA   H3   single    0.860  0.020  1.020
 FWL  C5A  H4   single    0.970  0.020  1.090
 FWL  C5A  H5   single    0.970  0.020  1.090
 FWL  C7A  H7   single    0.970  0.020  1.090
 FWL  C7A  H8   single    0.970  0.020  1.090
 FWL  C8A  H9   single    0.970  0.020  1.090
 FWL  C8A  H10  single    0.970  0.020  1.090
 FWL  N1   H12  single    0.890  0.020  1.040
 FWL  N1   H13  single    0.890  0.020  1.040

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
 FWL  H2   CHA  H1   105.99  3.000
 FWL  H2   CHA  N1   107.57  3.000
 FWL  H1   CHA  N1   113.59  3.000
 FWL  H2   CHA  C1A  108.76  3.000
 FWL  H1   CHA  C1A  108.83  3.000
 FWL  N1   CHA  C1A  111.84  3.000
 FWL  NA   C1A  C2A  107.86  3.000
 FWL  C2A  C1A  CHA  130.47  3.000
 FWL  NA   C1A  CHA  121.64  3.000
 FWL  C5A  C2A  C3A  126.21  3.000
 FWL  C5A  C2A  C1A  126.00  3.000
 FWL  C3A  C2A  C1A  107.79  3.000
 FWL  C7A  C3A  C4A  127.74  3.000
 FWL  C7A  C3A  C2A  126.38  3.000
 FWL  C4A  C3A  C2A  105.80  3.000
 FWL  I4A  C4A  NA   121.52  3.000
 FWL  NA   C4A  C3A  109.47  3.000
 FWL  I4A  C4A  C3A  129.00  3.000
 FWL  H3   NA   C4A  125.82  3.000
 FWL  H3   NA   C1A  125.11  3.000
 FWL  C4A  NA   C1A  109.07  3.000
 FWL  H5   C5A  H4   105.20  3.000
 FWL  H5   C5A  C6A  108.61  3.000
 FWL  H4   C5A  C6A  106.73  3.000
 FWL  H5   C5A  C2A  110.12  3.000
 FWL  H4   C5A  C2A  109.48  3.000
 FWL  C6A  C5A  C2A  116.10  3.000
 FWL  O2A  C6A  O1A  126.90  3.000
 FWL  O2A  C6A  C5A  115.25  3.000
 FWL  O1A  C6A  C5A  117.82  3.000
 FWL  H8   C7A  H7   105.94  3.000
 FWL  H8   C7A  C8A  109.57  3.000
 FWL  H7   C7A  C8A  110.06  3.000
 FWL  H8   C7A  C3A  109.99  3.000
 FWL  H7   C7A  C3A  108.71  3.000
 FWL  C8A  C7A  C3A  112.36  3.000
 FWL  H10  C8A  H9   104.86  3.000
 FWL  H10  C8A  C9A  108.06  3.000
 FWL  H9   C8A  C9A  108.33  3.000
 FWL  H10  C8A  C7A  109.33  3.000
 FWL  H9   C8A  C7A  109.33  3.000
 FWL  C9A  C8A  C7A  116.32  3.000
 FWL  O4A  C9A  O3A  126.45  3.000
 FWL  O4A  C9A  C8A  115.58  3.000
 FWL  O3A  C9A  C8A  117.97  3.000
 FWL  H13  N1   H12  105.73  3.000
 FWL  H13  N1   CHA  109.25  3.000
 FWL  H12  N1   CHA  108.93  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
 FWL  CONST_01  C3A  C4A  NA   C1A     0.00   0.0  0
 FWL  CONST_02  C4A  C3A  C2A  C1A     0.00   0.0  0
 FWL  CONST_03  C4A  NA   C1A  C2A     0.00   0.0  0
 FWL  CONST_04  NA   C4A  C3A  C2A     0.00   0.0  0
 FWL  CONST_05  NA   C1A  C2A  C3A     0.00   0.0  0
 FWL  CONST_06  C4A  NA   C1A  CHA   180.00   0.0  0
 FWL  CONST_07  C3A  C2A  C1A  CHA   180.00   0.0  0
 FWL  CONST_08  I4A  C4A  NA   C1A   180.00   0.0  0
 FWL  CONST_09  C7A  C3A  C2A  C1A   180.00   0.0  0
 FWL  CONST_10  I4A  C4A  C3A  C2A   180.00   0.0  0
 FWL  CONST_11  C5A  C2A  C3A  C4A   180.00   0.0  0
 FWL  CONST_12  C7A  C3A  C4A  NA    180.00   0.0  0
 FWL  CONST_13  C5A  C2A  C1A  NA    180.00   0.0  0
 FWL  CONST_14  H3   NA   C1A  C2A   180.00   0.0  0
 FWL  Var_01    C6A  C5A  C2A  C1A    97.61  30.0  2
 FWL  Var_02    N1   CHA  C1A  C2A   -73.74  30.0  2
 FWL  Var_03    C8A  C7A  C3A  C2A   -86.36  30.0  2
 FWL  Var_04    O1A  C6A  C5A  C2A    20.64  30.0  3
 FWL  Var_05    C9A  C8A  C7A  C3A  -179.69  30.0  3
 FWL  Var_06    H12  N1   CHA  C1A   177.89  30.0  3
 FWL  Var_07    O3A  C9A  C8A  C7A    -3.18  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
 FWL  plan-1  CHA  0.020
 FWL  plan-1  C1A  0.020
 FWL  plan-1  C2A  0.020
 FWL  plan-1  C3A  0.020
 FWL  plan-1  C4A  0.020
 FWL  plan-1  NA   0.020
 FWL  plan-1  C5A  0.020
 FWL  plan-1  C7A  0.020
 FWL  plan-1  I4A  0.020
 FWL  plan-1  H3   0.020
 FWL  plan-2  C5A  0.020
 FWL  plan-2  C6A  0.020
 FWL  plan-2  O1A  0.020
 FWL  plan-2  O2A  0.020
 FWL  plan-3  C8A  0.020
 FWL  plan-3  C9A  0.020
 FWL  plan-3  O3A  0.020
 FWL  plan-3  O4A  0.020

