# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:52:41 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 5-cyclohexyl-1,3-dihydroindol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Cc2cc(ccc2N1)C3CCCCC3
#
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
 FCW  FCW  5-cyclohexyl-1,3-dihydroindol-2-one  ligand  33  16  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FCW
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
 FCW  C1    C  CR16  0  -0.332   0.1724  -1.3176  -0.0028
 FCW  C2    C  CR16  0  -0.288  -1.1558  -1.7334  -0.0057
 FCW  C3    C  CR56  0   0.388  -2.1327  -0.7563  -0.0049
 FCW  C4    C  CR56  0   0.028  -1.8086   0.5975  -0.0006
 FCW  C5    C  CR16  0  -0.413  -0.4859   0.9906   0.0018
 FCW  C6    C  CR6   0   0.194   0.5305   0.0307   0.0007
 FCW  C7    C  CH1   0  -0.335   1.9811   0.4471   0.0024
 FCW  C8    C  CH2   0  -0.410   2.7128  -0.0360   1.2601
 FCW  C9    C  CH2   0  -0.433   4.1808   0.3781   1.2582
 FCW  C10   C  CH2   0  -0.430   4.8903  -0.1064  -0.0011
 FCW  C11   C  CH2   0  -0.433   4.1798   0.3917  -1.2547
 FCW  C12   C  CH2   0  -0.410   2.7118  -0.0223  -1.2612
 FCW  C13   C  CH2   0  -0.624  -3.0836   1.3803   0.0004
 FCW  C14   C  CR5   0   0.512  -4.1592   0.3034  -0.0061
 FCW  O15   O  O     0  -0.462  -5.3623   0.4650  -0.0082
 FCW  N16   N  NR15  0  -0.739  -3.5170  -0.8970  -0.0081
 FCW  H1    H  HCR6  0   0.248   0.9452  -2.0766  -0.0035
 FCW  H2    H  HCR6  0   0.263  -1.4060  -2.7864  -0.0081
 FCW  H5    H  HCR6  0   0.245  -0.2324   2.0449   0.0053
 FCW  H7    H  HCH1  0   0.229   2.0133   1.5441   0.0083
 FCW  H8    H  HCH2  0   0.230   2.2098   0.3551   2.1485
 FCW  H8A   H  HCH2  0   0.212   2.6471  -1.1283   1.3230
 FCW  H9    H  HCH2  0   0.210   4.2525   1.4697   1.3206
 FCW  H9A   H  HCH2  0   0.227   4.6772  -0.0145   2.1490
 FCW  H10   H  HCH2  0   0.227   5.9341   0.2167   0.0001
 FCW  H10A  H  HCH2  0   0.208   4.9026  -1.2022  -0.0066
 FCW  H11   H  HCH2  0   0.210   4.2504   1.4841  -1.3037
 FCW  H11A  H  HCH2  0   0.227   4.6766   0.0112  -2.1507
 FCW  H12   H  HCH2  0   0.212   2.6447  -1.1134  -1.3372
 FCW  H12A  H  HCH2  0   0.230   2.2090   0.3804  -2.1445
 FCW  H13   H  HCH2  0   0.301  -3.1995   2.0156   0.8822
 FCW  H13A  H  HCH2  0   0.301  -3.1971   2.0278  -0.8724
 FCW  HN16  H  HNR5  0   0.410  -4.0000  -1.7827  -0.0105

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
 FCW  C1   C2    aromatic  1.392  0.020  1.392
 FCW  C1   C6    aromatic  1.395  0.020  1.395
 FCW  C2   C3    aromatic  1.382  0.020  1.382
 FCW  C3   C4    aromatic  1.392  0.020  1.392
 FCW  C3   N16   single    1.391  0.020  1.391
 FCW  C4   C5    aromatic  1.380  0.020  1.380
 FCW  C4   C13   single    1.496  0.020  1.496
 FCW  C5   C6    aromatic  1.398  0.020  1.398
 FCW  C6   C7    single    1.509  0.020  1.509
 FCW  C7   C8    single    1.533  0.020  1.533
 FCW  C7   C12   single    1.533  0.020  1.533
 FCW  C8   C9    single    1.525  0.020  1.525
 FCW  C9   C10   single    1.524  0.020  1.524
 FCW  C10  C11   single    1.525  0.020  1.525
 FCW  C11  C12   single    1.525  0.020  1.525
 FCW  C13  C14   single    1.522  0.020  1.522
 FCW  C14  O15   double    1.214  0.020  1.214
 FCW  C14  N16   single    1.361  0.020  1.361
 FCW  C1   H1    single    0.930  0.020  1.080
 FCW  C2   H2    single    0.930  0.020  1.080
 FCW  C5   H5    single    0.930  0.020  1.080
 FCW  C7   H7    single    0.970  0.020  1.090
 FCW  C8   H8    single    0.970  0.020  1.090
 FCW  C8   H8A   single    0.970  0.020  1.090
 FCW  C9   H9    single    0.970  0.020  1.090
 FCW  C9   H9A   single    0.970  0.020  1.090
 FCW  C10  H10   single    0.970  0.020  1.090
 FCW  C10  H10A  single    0.970  0.020  1.090
 FCW  C11  H11   single    0.970  0.020  1.090
 FCW  C11  H11A  single    0.970  0.020  1.090
 FCW  C12  H12   single    0.970  0.020  1.090
 FCW  C12  H12A  single    0.970  0.020  1.090
 FCW  C13  H13   single    0.970  0.020  1.090
 FCW  C13  H13A  single    0.970  0.020  1.090
 FCW  N16  HN16  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
 FCW  H1    C1   C6   119.61  3.000
 FCW  H1    C1   C2   118.13  3.000
 FCW  C6    C1   C2   122.26  3.000
 FCW  H2    C2   C3   121.64  3.000
 FCW  H2    C2   C1   120.75  3.000
 FCW  C3    C2   C1   117.61  3.000
 FCW  N16   C3   C4   109.26  3.000
 FCW  N16   C3   C2   129.19  3.000
 FCW  C4    C3   C2   121.55  3.000
 FCW  C13   C4   C5   131.90  3.000
 FCW  C13   C4   C3   108.09  3.000
 FCW  C5    C4   C3   120.01  3.000
 FCW  H5    C5   C6   119.84  3.000
 FCW  H5    C5   C4   120.07  3.000
 FCW  C6    C5   C4   120.09  3.000
 FCW  C7    C6   C5   120.62  3.000
 FCW  C7    C6   C1   120.89  3.000
 FCW  C5    C6   C1   118.49  3.000
 FCW  H7    C7   C12  107.24  3.000
 FCW  H7    C7   C8   107.25  3.000
 FCW  C12   C7   C8   110.62  3.000
 FCW  H7    C7   C6   107.70  3.000
 FCW  C12   C7   C6   111.88  3.000
 FCW  C8    C7   C6   111.89  3.000
 FCW  H8A   C8   H8   106.40  3.000
 FCW  H8A   C8   C9   109.17  3.000
 FCW  H8    C8   C9   110.28  3.000
 FCW  H8A   C8   C7   109.42  3.000
 FCW  H8    C8   C7   109.53  3.000
 FCW  C9    C8   C7   111.89  3.000
 FCW  H9A   C9   H9   106.37  3.000
 FCW  H9A   C9   C10  110.36  3.000
 FCW  H9    C9   C10  109.46  3.000
 FCW  H9A   C9   C8   109.79  3.000
 FCW  H9    C9   C8   109.48  3.000
 FCW  C10   C9   C8   111.26  3.000
 FCW  H10A  C10  H10  106.55  3.000
 FCW  H10A  C10  C11  109.13  3.000
 FCW  H10   C10  C11  110.45  3.000
 FCW  H10A  C10  C9   109.10  3.000
 FCW  H10   C10  C9   110.47  3.000
 FCW  C11   C10  C9   111.01  3.000
 FCW  H11A  C11  H11  106.33  3.000
 FCW  H11A  C11  C12  109.84  3.000
 FCW  H11   C11  C12  109.42  3.000
 FCW  H11A  C11  C10  110.40  3.000
 FCW  H11   C11  C10  109.42  3.000
 FCW  C12   C11  C10  111.31  3.000
 FCW  H12A  C12  H12  106.42  3.000
 FCW  H12A  C12  C11  110.25  3.000
 FCW  H12   C12  C11  109.24  3.000
 FCW  H12A  C12  C7   109.50  3.000
 FCW  H12   C12  C7   109.44  3.000
 FCW  C11   C12  C7   111.84  3.000
 FCW  H13A  C13  H13  106.79  3.000
 FCW  H13A  C13  C14  110.03  3.000
 FCW  H13   C13  C14  109.87  3.000
 FCW  H13A  C13  C4   113.45  3.000
 FCW  H13   C13  C4   113.27  3.000
 FCW  C14   C13  C4   103.42  3.000
 FCW  N16   C14  O15  125.80  3.000
 FCW  N16   C14  C13  106.88  3.000
 FCW  O15   C14  C13  127.31  3.000
 FCW  HN16  N16  C14  123.24  3.000
 FCW  HN16  N16  C3   124.41  3.000
 FCW  C14   N16  C3   112.35  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
 FCW  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 FCW  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 FCW  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 FCW  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 FCW  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 FCW  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 FCW  CONST_07  C7    C6   C1   C2   180.00   0.0  0
 FCW  CONST_08  C7    C6   C5   C4   180.00   0.0  0
 FCW  CONST_09  C13   C14  N16  C3     0.00   0.0  0
 FCW  CONST_10  O15   C14  N16  C3   180.00   0.0  0
 FCW  CONST_11  H5    C5   C6   C1   180.00   0.0  0
 FCW  CONST_12  H1    C1   C2   C3   180.00   0.0  0
 FCW  CONST_13  H2    C2   C3   C4   180.00   0.0  0
 FCW  CONST_14  HN16  N16  C14  C13  180.00   0.0  0
 FCW  Var_01    C10   C9   C8   C7   -55.44  30.0  1
 FCW  Var_02    C10   C11  C12  C7    55.43  30.0  1
 FCW  Var_03    C11   C10  C9   C8    55.82  30.0  1
 FCW  Var_04    C12   C11  C10  C9   -55.84  30.0  1
 FCW  Var_05    H13   C13  C4   C3   118.79  30.0  1

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
 FCW  chir_01  C7  C6  C8  C12  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
 FCW  plan-1  C1    0.020
 FCW  plan-1  C2    0.020
 FCW  plan-1  C3    0.020
 FCW  plan-1  C4    0.020
 FCW  plan-1  C5    0.020
 FCW  plan-1  C6    0.020
 FCW  plan-1  C7    0.020
 FCW  plan-1  C13   0.020
 FCW  plan-1  C14   0.020
 FCW  plan-1  O15   0.020
 FCW  plan-1  N16   0.020
 FCW  plan-1  H1    0.020
 FCW  plan-1  H2    0.020
 FCW  plan-1  H5    0.020
 FCW  plan-1  HN16  0.020

