# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 00:59:55 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F
#
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
 G30  G30  '(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid'  ligand  26  17  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G30
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
 G30  F11  F  F     0  -0.317  -3.8652  -2.1335   0.4083
 G30  C11  C  CR6   0   0.553  -3.2120  -0.9688   0.2713
 G30  C12  C  CR16  0  -0.420  -3.8812   0.2045   0.5448
 G30  C13  C  CR16  0  -0.390  -3.1834   1.3959   0.3970
 G30  C14  C  CR6   0   0.463  -1.8720   1.3673  -0.0122
 G30  F14  F  F     0  -0.315  -1.2004   2.5250  -0.1569
 G30  C10  C  CR16  0  -0.488  -1.8925  -1.0153  -0.1392
 G30  C9   C  CR6   0   0.245  -1.1905   0.1796  -0.2903
 G30  N5   N  NH1   0  -0.739   0.1356   0.2783  -0.6943
 G30  C4   C  C     0   0.543   0.9890  -0.7163  -1.0617
 G30  O15  O  O     0  -0.443   0.6995  -1.8939  -1.0895
 G30  C3   C  CH1   0  -0.375   2.3237  -0.1859  -1.5013
 G30  C1   C  CH1   0  -0.388   3.3607   0.2661  -0.4940
 G30  C2   C  CH2   0  -0.458   3.5492  -0.9850  -1.3156
 G30  C6   C  C     0   0.566   3.0660   0.1066   0.9472
 G30  O8   O  OH1   0  -0.592   3.6291   1.0598   1.6761
 G30  O7   O  O     0  -0.450   2.3946  -0.7830   1.4125
 G30  H12  H  HCR6  0   0.290  -4.9142   0.2002   0.8634
 G30  H13  H  HCR6  0   0.296  -3.6614   2.3451   0.5990
 G30  H10  H  HCR6  0   0.310  -1.4270  -1.9669  -0.3365
 G30  HN5  H  HNH1  0   0.424   0.5100   1.2144  -0.7379
 G30  H3   H  HCH1  0   0.331   2.2660   0.4469  -2.3820
 G30  H1   H  HCH1  0   0.303   3.9417   1.1371  -0.7679
 G30  H2   H  HCH2  0   0.277   3.4653  -1.9319  -0.7978
 G30  H2A  H  HCH2  0   0.287   4.3065  -0.9523  -2.0859
 G30  HO8  H  HOH1  0   0.483   3.4220   0.9265   2.6136

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
 G30  C11  F11  single    1.342  0.020  1.342
 G30  C12  C11  aromatic  1.378  0.020  1.378
 G30  C11  C10  aromatic  1.383  0.020  1.383
 G30  C13  C12  aromatic  1.389  0.020  1.389
 G30  C12  H12  single    0.930  0.020  1.080
 G30  C13  C14  aromatic  1.374  0.020  1.374
 G30  C13  H13  single    0.930  0.020  1.080
 G30  F14  C14  single    1.346  0.020  1.346
 G30  C14  C9   aromatic  1.397  0.020  1.397
 G30  C9   C10  aromatic  1.394  0.020  1.394
 G30  C10  H10  single    0.930  0.020  1.080
 G30  C9   N5   single    1.390  0.020  1.390
 G30  N5   C4   single    1.361  0.020  1.361
 G30  N5   HN5  single    0.860  0.020  1.020
 G30  C3   C4   single    1.502  0.020  1.502
 G30  C4   O15  double    1.213  0.020  1.213
 G30  C1   C3   single    1.515  0.020  1.515
 G30  C3   C2   single    1.475  0.020  1.475
 G30  C3   H3   single    0.970  0.020  1.090
 G30  C6   C1   single    1.480  0.020  1.480
 G30  C1   C2   single    1.509  0.020  1.509
 G30  C1   H1   single    0.970  0.020  1.090
 G30  C2   H2   single    0.970  0.020  1.090
 G30  C2   H2A  single    0.970  0.020  1.090
 G30  O7   C6   double    1.208  0.020  1.208
 G30  O8   C6   single    1.325  0.020  1.325
 G30  O8   HO8  single    0.850  0.020  0.980

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
 G30  C10  C11  C12  123.43  3.000
 G30  C10  C11  F11  117.74  3.000
 G30  C12  C11  F11  118.83  3.000
 G30  H12  C12  C13  121.00  3.000
 G30  H12  C12  C11  121.27  3.000
 G30  C13  C12  C11  117.73  3.000
 G30  H13  C13  C14  119.71  3.000
 G30  H13  C13  C12  120.72  3.000
 G30  C14  C13  C12  119.57  3.000
 G30  C9   C14  F14  117.79  3.000
 G30  C9   C14  C13  122.85  3.000
 G30  F14  C14  C13  119.35  3.000
 G30  H10  C10  C9   121.30  3.000
 G30  H10  C10  C11  119.76  3.000
 G30  C9   C10  C11  118.94  3.000
 G30  N5   C9   C10  124.95  3.000
 G30  N5   C9   C14  117.58  3.000
 G30  C10  C9   C14  117.47  3.000
 G30  HN5  N5   C4   115.69  3.000
 G30  HN5  N5   C9   115.62  3.000
 G30  C4   N5   C9   128.67  3.000
 G30  C3   C4   O15  123.24  3.000
 G30  O15  C4   N5   124.47  3.000
 G30  C3   C4   N5   112.22  3.000
 G30  H3   C3   C2   117.52  3.000
 G30  H3   C3   C1   113.69  3.000
 G30  C2   C3   C1    60.59  3.000
 G30  H3   C3   C4   113.32  3.000
 G30  C2   C3   C4   120.68  3.000
 G30  C1   C3   C4   121.27  3.000
 G30  H1   C1   C6   116.11  3.000
 G30  H1   C1   C2   117.55  3.000
 G30  C6   C1   C2   117.77  3.000
 G30  H1   C1   C3   116.07  3.000
 G30  C2   C1   C3    58.39  3.000
 G30  C6   C1   C3   118.64  3.000
 G30  H2A  C2   H2   114.94  3.000
 G30  H2A  C2   C1   116.79  3.000
 G30  H2   C2   C1   117.08  3.000
 G30  H2A  C2   C3   118.44  3.000
 G30  H2   C2   C3   118.02  3.000
 G30  C1   C2   C3    61.01  3.000
 G30  O7   C6   O8   123.64  3.000
 G30  O8   C6   C1   111.93  3.000
 G30  O7   C6   C1   124.43  3.000
 G30  HO8  O8   C6   110.02  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
 G30  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 G30  CONST_02  C14  C9   C10  C11    0.00   0.0  0
 G30  CONST_03  C9   C10  C11  C12    0.00   0.0  0
 G30  CONST_04  C9   C14  C13  C12    0.00   0.0  0
 G30  CONST_05  C10  C11  C12  C13    0.00   0.0  0
 G30  CONST_06  C10  C9   C14  C13    0.00   0.0  0
 G30  CONST_07  C13  C12  C11  F11  180.00   0.0  0
 G30  CONST_08  C9   C10  C11  F11  180.00   0.0  0
 G30  CONST_09  N5   C9   C10  C11  180.00   0.0  0
 G30  CONST_10  F14  C14  C13  C12  180.00   0.0  0
 G30  CONST_11  N5   C9   C14  C13  180.00   0.0  0
 G30  CONST_12  C10  C9   C14  F14  180.00   0.0  0
 G30  CONST_13  H13  C13  C12  C11  180.00   0.0  0
 G30  CONST_14  H10  C10  C11  C12  180.00   0.0  0
 G30  CONST_15  H12  C12  C13  C14  180.00   0.0  0
 G30  CONST_16  C3   C4   N5   C9   180.00   0.0  0
 G30  CONST_17  C4   N5   C9   C14  180.00   0.0  0
 G30  CONST_18  C4   N5   C9   C10    0.00   0.0  0
 G30  CONST_19  HN5  N5   C9   C14    0.00   0.0  0
 G30  CONST_20  O15  C4   N5   C9     0.00   0.0  0
 G30  CONST_21  HO8  O8   C6   C1   180.00   0.0  0
 G30  Var_01    C2   C1   C3   C4   110.06  30.0  1
 G30  Var_02    C6   C1   C2   C3   108.17  30.0  1
 G30  Var_03    C1   C3   C4   N5    77.99  30.0  1
 G30  Var_04    O7   C6   C1   C3    31.82  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G30  chir_01  C3  C4  C1  C2  both
 G30  chir_02  C1  C3  C6  C2  both

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
 G30  plan-1  F11  0.020
 G30  plan-1  C11  0.020
 G30  plan-1  C12  0.020
 G30  plan-1  C13  0.020
 G30  plan-1  C14  0.020
 G30  plan-1  F14  0.020
 G30  plan-1  C10  0.020
 G30  plan-1  C9   0.020
 G30  plan-1  N5   0.020
 G30  plan-1  H12  0.020
 G30  plan-1  H13  0.020
 G30  plan-1  H10  0.020
 G30  plan-2  C9   0.020
 G30  plan-2  N5   0.020
 G30  plan-2  C4   0.020
 G30  plan-2  O15  0.020
 G30  plan-2  C3   0.020
 G30  plan-2  HN5  0.020
 G30  plan-3  C1   0.020
 G30  plan-3  C6   0.020
 G30  plan-3  O8   0.020
 G30  plan-3  O7   0.020
 G30  plan-3  HO8  0.020

