# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:28:45 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1[nH]cc(c1N)c2ccccc2F
#
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
 KW7  KW7  'methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate'  ligand  28  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KW7
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
 KW7  C13  C  CR16  0  -0.290  -2.6646   1.2918  -0.7157
 KW7  C15  C  CH3   0  -0.418   5.4109   0.1020   0.0325
 KW7  C17  C  CR16  0  -0.251  -4.6869   0.0569  -0.3180
 KW7  C01  C  CR5   0   0.103   1.7826   0.1690   0.0560
 KW7  C02  C  CR5   0  -0.036  -0.4556   0.4862   0.1232
 KW7  C03  C  CR5   0   0.175   0.5613  -0.4350  -0.2454
 KW7  C05  C  CR15  0  -0.038   0.1854   1.6068   0.6223
 KW7  C06  C  CR6   0  -0.162  -1.9043   0.3354  -0.0384
 KW7  C08  C  CR6   0   0.503  -2.5958  -0.7460   0.4966
 KW7  C14  C  CR16  0  -0.401  -3.9609  -0.9092   0.3643
 KW7  C16  C  CR16  0  -0.256  -4.0389   1.1634  -0.8510
 KW7  F12  F  F     0  -0.304  -1.9084  -1.6653   1.1932
 KW7  N04  N  NR15  0  -0.638   1.5065   1.4148   0.5875
 KW7  N09  N  NH2   0  -0.849   0.3640  -1.6824  -0.7742
 KW7  O10  O  O     0  -0.484   3.3392  -1.4379  -0.6535
 KW7  O11  O  O2    0  -0.477   4.0561   0.5052   0.2131
 KW7  H1   H  HCR6  0   0.259  -2.1576   2.1445  -1.1491
 KW7  H2   H  HCH3  0   0.236   5.6476  -0.7846   0.6210
 KW7  H3   H  HCH3  0   0.236   5.6358  -0.0943  -1.0157
 KW7  H4   H  HCH3  0   0.251   6.0180   0.9334   0.3792
 KW7  H5   H  HCR6  0   0.267  -5.7569  -0.0579  -0.4284
 KW7  H6   H  HCR5  0   0.290  -0.2424   2.5166   1.0117
 KW7  H7   H  HCR6  0   0.278  -4.4470  -1.7728   0.7994
 KW7  H8   H  HCR6  0   0.261  -4.6002   1.9208  -1.3814
 KW7  H9   H  HNR5  0   0.416   2.1935   2.0743   0.9129
 KW7  H10  H  HNH2  0   0.376  -0.4841  -1.7944  -1.3070
 KW7  H11  H  HNH2  0   0.380   1.1623  -2.0833  -1.2394
 KW7  C07  C  C     0   0.572   3.1031  -0.3471  -0.1678

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
 KW7  C17  C16  aromatic  1.389  0.020  1.389
 KW7  C17  C14  aromatic  1.388  0.020  1.388
 KW7  C16  C13  aromatic  1.387  0.020  1.387
 KW7  C14  C08  aromatic  1.381  0.020  1.381
 KW7  C13  C06  aromatic  1.397  0.020  1.397
 KW7  C08  C06  aromatic  1.391  0.020  1.391
 KW7  C08  F12  single    1.343  0.020  1.343
 KW7  C06  C02  single    1.465  0.020  1.465
 KW7  C02  C05  aromatic  1.384  0.020  1.384
 KW7  C02  C03  aromatic  1.421  0.020  1.421
 KW7  C05  N04  aromatic  1.335  0.020  1.335
 KW7  C03  N09  single    1.369  0.020  1.369
 KW7  C03  C01  aromatic  1.395  0.020  1.395
 KW7  N04  C01  aromatic  1.382  0.020  1.382
 KW7  C01  C07  single    1.435  0.020  1.435
 KW7  C07  O10  double    1.217  0.020  1.217
 KW7  C07  O11  single    1.334  0.020  1.334
 KW7  O11  C15  single    1.425  0.020  1.425
 KW7  C13  H1   single    0.930  0.020  1.080
 KW7  C15  H2   single    0.970  0.020  1.090
 KW7  C15  H3   single    0.970  0.020  1.090
 KW7  C15  H4   single    0.970  0.020  1.090
 KW7  C17  H5   single    0.930  0.020  1.080
 KW7  C05  H6   single    0.930  0.020  1.080
 KW7  C14  H7   single    0.930  0.020  1.080
 KW7  C16  H8   single    0.930  0.020  1.080
 KW7  N04  H9   single    0.860  0.020  1.020
 KW7  N09  H10  single    0.890  0.020  1.040
 KW7  N09  H11  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
 KW7  H1   C13  C16  119.87  3.000
 KW7  H1   C13  C06  118.58  3.000
 KW7  C16  C13  C06  121.55  3.000
 KW7  H4   C15  H3   109.24  3.000
 KW7  H4   C15  H2   109.19  3.000
 KW7  H3   C15  H2   109.14  3.000
 KW7  H4   C15  O11  105.93  3.000
 KW7  H3   C15  O11  111.65  3.000
 KW7  H2   C15  O11  111.61  3.000
 KW7  H5   C17  C16  120.46  3.000
 KW7  H5   C17  C14  119.59  3.000
 KW7  C16  C17  C14  119.95  3.000
 KW7  N04  C01  C07  124.59  3.000
 KW7  C07  C01  C03  128.02  3.000
 KW7  N04  C01  C03  107.36  3.000
 KW7  C06  C02  C05  125.51  3.000
 KW7  C05  C02  C03  106.68  3.000
 KW7  C06  C02  C03  127.75  3.000
 KW7  N09  C03  C02  126.01  3.000
 KW7  N09  C03  C01  127.15  3.000
 KW7  C02  C03  C01  106.84  3.000
 KW7  H6   C05  N04  121.56  3.000
 KW7  H6   C05  C02  129.03  3.000
 KW7  N04  C05  C02  109.41  3.000
 KW7  C08  C06  C02  121.95  3.000
 KW7  C02  C06  C13  121.40  3.000
 KW7  C08  C06  C13  116.63  3.000
 KW7  F12  C08  C14  118.34  3.000
 KW7  F12  C08  C06  118.51  3.000
 KW7  C14  C08  C06  123.13  3.000
 KW7  H7   C14  C08  119.99  3.000
 KW7  H7   C14  C17  121.20  3.000
 KW7  C08  C14  C17  118.81  3.000
 KW7  H8   C16  C17  120.26  3.000
 KW7  H8   C16  C13  119.81  3.000
 KW7  C17  C16  C13  119.92  3.000
 KW7  H9   N04  C05  124.93  3.000
 KW7  H9   N04  C01  125.36  3.000
 KW7  C05  N04  C01  109.71  3.000
 KW7  H11  N09  H10  112.25  3.000
 KW7  H11  N09  C03  115.27  3.000
 KW7  H10  N09  C03  115.25  3.000
 KW7  C07  O11  C15  117.53  3.000
 KW7  O11  C07  O10  123.22  3.000
 KW7  O11  C07  C01  112.52  3.000
 KW7  O10  C07  C01  124.26  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
 KW7  CONST_01  C14  C17  C16  C13     0.00   0.0  0
 KW7  CONST_02  C14  C08  C06  C13     0.00   0.0  0
 KW7  CONST_05  C06  C13  C16  C17     0.00   0.0  0
 KW7  CONST_06  C06  C08  C14  C17     0.00   0.0  0
 KW7  CONST_07  C06  C02  C03  C01   180.00   0.0  0
 KW7  CONST_08  C05  C02  C03  C01     0.00   0.0  0
 KW7  CONST_09  C02  C05  N04  C01     0.00   0.0  0
 KW7  CONST_10  C16  C13  C06  C02   180.00   0.0  0
 KW7  CONST_11  C14  C08  C06  C02   180.00   0.0  0
 KW7  CONST_12  N04  C01  C03  C02     0.00   0.0  0
 KW7  CONST_14  N04  C05  C02  C03     0.00   0.0  0
 KW7  CONST_15  C05  N04  C01  C03     0.00   0.0  0
 KW7  CONST_17  N04  C05  C02  C06   180.00   0.0  0
 KW7  CONST_18  C16  C17  C14  C08     0.00   0.0  0
 KW7  CONST_19  C16  C13  C06  C08     0.00   0.0  0
 KW7  CONST_20  F12  C08  C06  C13   180.00   0.0  0
 KW7  CONST_21  F12  C08  C14  C17   180.00   0.0  0
 KW7  CONST_22  F12  C08  C06  C02     0.00   0.0  0
 KW7  CONST_23  C07  C01  C03  C02   180.00   0.0  0
 KW7  CONST_24  N09  C03  C02  C05   180.00   0.0  0
 KW7  CONST_25  C07  C01  N04  C05   180.00   0.0  0
 KW7  CONST_26  N09  C03  C02  C06     0.00   0.0  0
 KW7  CONST_27  N09  C03  C01  N04   180.00   0.0  0
 KW7  CONST_28  H5   C17  C16  C13   180.00   0.0  0
 KW7  CONST_29  H1   C13  C16  C17   180.00   0.0  0
 KW7  CONST_30  H6   C05  N04  C01   180.00   0.0  0
 KW7  CONST_31  H9   N04  C05  C02   180.00   0.0  0
 KW7  CONST_32  H8   C16  C13  C06   180.00   0.0  0
 KW7  CONST_33  H7   C14  C08  C06   180.00   0.0  0
 KW7  Var_01    O10  C07  C01  C03    -1.22  30.0  2
 KW7  Var_02    C01  C07  O11  C15  -179.72  30.0  1
 KW7  Var_03    H2   C15  O11  C07   -62.51  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
 KW7  plan-1  C01  0.020
 KW7  plan-1  C02  0.020
 KW7  plan-1  C03  0.020
 KW7  plan-1  C05  0.020
 KW7  plan-1  C06  0.020
 KW7  plan-1  N04  0.020
 KW7  plan-1  N09  0.020
 KW7  plan-1  H6   0.020
 KW7  plan-1  H9   0.020
 KW7  plan-1  C07  0.020
 KW7  plan-2  C13  0.020
 KW7  plan-2  C17  0.020
 KW7  plan-2  C02  0.020
 KW7  plan-2  C06  0.020
 KW7  plan-2  C08  0.020
 KW7  plan-2  C14  0.020
 KW7  plan-2  C16  0.020
 KW7  plan-2  F12  0.020
 KW7  plan-2  H1   0.020
 KW7  plan-2  H5   0.020
 KW7  plan-2  H7   0.020
 KW7  plan-2  H8   0.020
 KW7  plan-3  C03  0.020
 KW7  plan-3  N09  0.020
 KW7  plan-3  H10  0.020
 KW7  plan-3  H11  0.020
 KW7  plan-4  C01  0.020
 KW7  plan-4  O10  0.020
 KW7  plan-4  O11  0.020
 KW7  plan-4  C07  0.020

