# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:13:19 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1occc1)c2ccncc2
#
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
 RH4  RH4  'methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate'  ligand  30  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RH4
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
 RH4  C4   C  CR5   0   0.378   1.9259   1.1726   0.4011
 RH4  C5   C  CR15  0  -0.390   2.7587   2.0266  -0.2423
 RH4  C6   C  CR15  0  -0.333   4.0721   1.4739  -0.1276
 RH4  C7   C  CR15  0  -0.009   3.9329   0.3270   0.5745
 RH4  C8   C  CR6   0   0.250  -1.7784   0.2593  -0.1370
 RH4  C10  C  CR16  0  -0.060  -3.7572   0.2109   1.2081
 RH4  N    N  N     0  -0.408  -4.5567   0.4469   0.1736
 RH4  C    C  C     0   0.616   0.2182  -1.2289  -0.1009
 RH4  O    O  O     0  -0.436  -0.0472  -1.8894   0.8706
 RH4  C1   C  CH3   0  -0.427   1.6416  -2.9055  -0.9304
 RH4  C11  C  CR16  0  -0.057  -3.9833   0.5915  -1.0142
 RH4  C12  C  CR16  0  -0.382  -2.6139   0.5076  -1.2189
 RH4  C2   C  CH1   0  -0.467  -0.2868   0.1828  -0.3354
 RH4  C3   C  CH2   0  -0.525   0.4566   1.1611   0.6054
 RH4  C9   C  CR16  0  -0.365  -2.3786   0.1086   1.1098
 RH4  O2   O  O     0  -0.416   2.6367   0.1365   0.9025
 RH4  H1   H  HCR5  0   0.261   2.4724   2.9401  -0.7386
 RH4  H2   H  HCR5  0   0.263   4.9922   1.8818  -0.5130
 RH4  H3   H  HCR5  0   0.277   4.6329  -0.4213   0.9095
 RH4  H4   H  HCR6  0   0.265  -4.2360   0.0969   2.1745
 RH4  H5   H  HCH3  0   0.254   2.2604  -3.0341  -1.8131
 RH4  H6   H  HCH3  0   0.240   2.2692  -2.9321  -0.0401
 RH4  H7   H  HCH3  0   0.243   0.9084  -3.7096  -0.8800
 RH4  H8   H  HCR6  0   0.265  -4.6428   0.7875  -1.8525
 RH4  H9   H  HCR6  0   0.271  -2.2102   0.6406  -2.2146
 RH4  H10  H  HCH1  0   0.302  -0.0586   0.4731  -1.3625
 RH4  H11  H  HCH2  0   0.273   0.2184   0.9296   1.6460
 RH4  H12  H  HCH2  0   0.291   0.0768   2.1637   0.4076
 RH4  H13  H  HCR6  0   0.267  -1.7996  -0.0820   2.0025
 RH4  O1   O  O2    0  -0.441   1.0106  -1.6315  -1.0777

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
 RH4  C7   O2   aromatic  1.351  0.020  1.351
 RH4  C7   C6   aromatic  1.352  0.020  1.352
 RH4  O2   C4   aromatic  1.353  0.020  1.353
 RH4  C6   C5   aromatic  1.429  0.020  1.429
 RH4  C4   C3   single    1.483  0.020  1.483
 RH4  C4   C5   aromatic  1.355  0.020  1.355
 RH4  C3   C2   single    1.547  0.020  1.547
 RH4  O    C    double    1.204  0.020  1.204
 RH4  C2   C    single    1.518  0.020  1.518
 RH4  C2   C8   single    1.507  0.020  1.507
 RH4  C    O1   single    1.321  0.020  1.321
 RH4  C9   C8   aromatic  1.392  0.020  1.392
 RH4  C9   C10  aromatic  1.386  0.020  1.386
 RH4  C8   C12  aromatic  1.389  0.020  1.389
 RH4  C10  N    aromatic  1.329  0.020  1.329
 RH4  O1   C1   single    1.429  0.020  1.429
 RH4  C12  C11  aromatic  1.387  0.020  1.387
 RH4  N    C11  aromatic  1.327  0.020  1.327
 RH4  C5   H1   single    0.930  0.020  1.080
 RH4  C6   H2   single    0.930  0.020  1.080
 RH4  C7   H3   single    0.930  0.020  1.080
 RH4  C10  H4   single    0.930  0.020  1.080
 RH4  C1   H5   single    0.970  0.020  1.090
 RH4  C1   H6   single    0.970  0.020  1.090
 RH4  C1   H7   single    0.970  0.020  1.090
 RH4  C11  H8   single    0.930  0.020  1.080
 RH4  C12  H9   single    0.930  0.020  1.080
 RH4  C2   H10  single    0.970  0.020  1.090
 RH4  C3   H11  single    0.970  0.020  1.090
 RH4  C3   H12  single    0.970  0.020  1.090
 RH4  C9   H13  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
 RH4  O2   C4   C3   117.61  3.000
 RH4  C3   C4   C5   132.76  3.000
 RH4  O2   C4   C5   109.61  3.000
 RH4  H1   C5   C6   127.47  3.000
 RH4  H1   C5   C4   126.10  3.000
 RH4  C6   C5   C4   106.43  3.000
 RH4  H2   C6   C7   126.49  3.000
 RH4  H2   C6   C5   127.54  3.000
 RH4  C7   C6   C5   105.97  3.000
 RH4  H3   C7   O2   116.73  3.000
 RH4  H3   C7   C6   133.11  3.000
 RH4  O2   C7   C6   110.16  3.000
 RH4  C9   C8   C2   122.64  3.000
 RH4  C9   C8   C12  117.23  3.000
 RH4  C2   C8   C12  120.12  3.000
 RH4  H4   C10  C9   119.65  3.000
 RH4  H4   C10  N    116.54  3.000
 RH4  C9   C10  N    123.81  3.000
 RH4  C11  N    C10  117.15  3.000
 RH4  O1   C    C2   111.65  3.000
 RH4  O1   C    O    124.17  3.000
 RH4  C2   C    O    124.16  3.000
 RH4  H7   C1   H6   109.38  3.000
 RH4  H7   C1   H5   109.50  3.000
 RH4  H6   C1   H5   109.46  3.000
 RH4  H7   C1   O1   111.44  3.000
 RH4  H6   C1   O1   111.12  3.000
 RH4  H5   C1   O1   105.87  3.000
 RH4  H8   C11  C12  119.82  3.000
 RH4  H8   C11  N    116.67  3.000
 RH4  C12  C11  N    123.51  3.000
 RH4  H9   C12  C11  119.76  3.000
 RH4  H9   C12  C8   120.92  3.000
 RH4  C11  C12  C8   119.31  3.000
 RH4  H10  C2   C3   107.67  3.000
 RH4  H10  C2   C    108.86  3.000
 RH4  C3   C2   C    109.53  3.000
 RH4  H10  C2   C8   108.50  3.000
 RH4  C    C2   C8   110.88  3.000
 RH4  C3   C2   C8   111.31  3.000
 RH4  H12  C3   H11  106.96  3.000
 RH4  H12  C3   C2   107.68  3.000
 RH4  H11  C3   C2   109.90  3.000
 RH4  H12  C3   C4   108.23  3.000
 RH4  H11  C3   C4   110.41  3.000
 RH4  C2   C3   C4   113.39  3.000
 RH4  H13  C9   C10  119.16  3.000
 RH4  H13  C9   C8   121.86  3.000
 RH4  C10  C9   C8   118.98  3.000
 RH4  C7   O2   C4   107.83  3.000
 RH4  C1   O1   C    117.41  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
 RH4  CONST_01  C6   C7   O2   C4      0.00   0.0  0
 RH4  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 RH4  CONST_03  O2   C7   C6   C5      0.00   0.0  0
 RH4  CONST_04  C7   O2   C4   C5      0.00   0.0  0
 RH4  CONST_05  O2   C4   C5   C6      0.00   0.0  0
 RH4  CONST_06  N    C10  C9   C8      0.00   0.0  0
 RH4  CONST_07  N    C11  C12  C8      0.00   0.0  0
 RH4  CONST_08  C12  C8   C9   C10     0.00   0.0  0
 RH4  CONST_09  C12  C11  N    C10     0.00   0.0  0
 RH4  CONST_10  C9   C8   C12  C11     0.00   0.0  0
 RH4  CONST_11  C9   C10  N    C11     0.00   0.0  0
 RH4  CONST_12  C3   C4   C5   C6    180.00   0.0  0
 RH4  CONST_13  C3   C4   O2   C7    180.00   0.0  0
 RH4  CONST_14  C2   C8   C9   C10   180.00   0.0  0
 RH4  CONST_15  C2   C8   C12  C11   180.00   0.0  0
 RH4  CONST_16  H3   C7   O2   C4    180.00   0.0  0
 RH4  CONST_17  H2   C6   C5   C4    180.00   0.0  0
 RH4  CONST_18  H1   C5   C6   C7    180.00   0.0  0
 RH4  CONST_19  H4   C10  C9   C8    180.00   0.0  0
 RH4  CONST_20  H8   C11  C12  C8    180.00   0.0  0
 RH4  CONST_21  H13  C9   C10  N     180.00   0.0  0
 RH4  CONST_22  H9   C12  C11  N     180.00   0.0  0
 RH4  Var_01    C2   C3   C4   C5    101.59  30.0  2
 RH4  Var_02    C2   C    O1   C1    175.16  30.0  1
 RH4  Var_03    H5   C1   O1   C    -178.50  30.0  3

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
 RH4  chir_01  C2  C3  C  C8  negativ

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
 RH4  plan-1  C4   0.020
 RH4  plan-1  C5   0.020
 RH4  plan-1  C6   0.020
 RH4  plan-1  C7   0.020
 RH4  plan-1  C3   0.020
 RH4  plan-1  O2   0.020
 RH4  plan-1  H1   0.020
 RH4  plan-1  H2   0.020
 RH4  plan-1  H3   0.020
 RH4  plan-2  C8   0.020
 RH4  plan-2  C10  0.020
 RH4  plan-2  N    0.020
 RH4  plan-2  C11  0.020
 RH4  plan-2  C12  0.020
 RH4  plan-2  C2   0.020
 RH4  plan-2  C9   0.020
 RH4  plan-2  H4   0.020
 RH4  plan-2  H8   0.020
 RH4  plan-2  H9   0.020
 RH4  plan-2  H13  0.020
 RH4  plan-3  C    0.020
 RH4  plan-3  O    0.020
 RH4  plan-3  C2   0.020
 RH4  plan-3  O1   0.020

