# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 03:11:11 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-(3,4-dichlorophenyl)propan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Cc1ccc(Cl)c(Cl)c1
#
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
 JNV  JNV  1-(3,4-dichlorophenyl)propan-2-one  ligand  20  12  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JNV
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
 JNV  C10   C   CR6   0   0.020   1.0122  -0.5626   0.1291
 JNV  C01   C   CH3   0  -0.773  -4.9494  -0.2973  -0.1931
 JNV  C02   C   C     0   0.402  -3.4659  -0.1938  -0.3997
 JNV  O03   O   O     0  -0.389  -2.9493  -0.2575  -1.4898
 JNV  C04   C   CH2   0  -0.671  -2.6526   0.0033   0.8656
 JNV  C05   C   CR6   0   0.162  -1.2025   0.2636   0.6059
 JNV  C06   C   CR16  0  -0.303  -0.7107   1.5620   0.5297
 JNV  C07   C   CR16  0  -0.200   0.6262   1.8018   0.2581
 JNV  C08   C   CR6   0  -0.019   1.4935   0.7396   0.0549
 JNV  CL09  CL  CL    0  -0.100   3.1551   1.0470  -0.2808
 JNV  CL11  CL  CL    0  -0.099   2.0686  -1.9025  -0.1150
 JNV  C12   C   CR16  0  -0.264  -0.3268  -0.7951   0.4006
 JNV  H011  H   HCH3  0   0.264  -5.4591  -0.6002  -1.1050
 JNV  H012  H   HCH3  0   0.263  -5.1821  -1.0016   0.6068
 JNV  H013  H   HCH3  0   0.272  -5.3379   0.6737   0.1221
 JNV  H042  H   HCH2  0   0.297  -3.1038   0.8168   1.4408
 JNV  H041  H   HCH2  0   0.303  -2.7872  -0.8927   1.4802
 JNV  H061  H   HCR6  0   0.268  -1.3742   2.4030   0.6863
 JNV  H071  H   HCR6  0   0.288   0.9986   2.8158   0.2035
 JNV  H121  H   HCR6  0   0.281  -0.6836  -1.8155   0.4604

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
 JNV  CL09  C08   single    1.723  0.020  1.723
 JNV  C08   C07   aromatic  1.386  0.020  1.386
 JNV  C08   C10   aromatic  1.390  0.020  1.390
 JNV  C07   C06   aromatic  1.385  0.020  1.385
 JNV  CL11  C10   single    1.724  0.020  1.724
 JNV  C10   C12   aromatic  1.386  0.020  1.386
 JNV  C06   C05   aromatic  1.390  0.020  1.390
 JNV  C12   C05   aromatic  1.389  0.020  1.389
 JNV  C05   C04   single    1.496  0.020  1.496
 JNV  C04   C02   single    1.517  0.020  1.517
 JNV  C02   O03   double    1.208  0.020  1.208
 JNV  C02   C01   single    1.501  0.020  1.501
 JNV  C01   H011  single    0.970  0.020  1.090
 JNV  C01   H012  single    0.970  0.020  1.090
 JNV  C01   H013  single    0.970  0.020  1.090
 JNV  C04   H042  single    0.970  0.020  1.090
 JNV  C04   H041  single    0.970  0.020  1.090
 JNV  C06   H061  single    0.930  0.020  1.080
 JNV  C07   H071  single    0.930  0.020  1.080
 JNV  C12   H121  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
 JNV  C12   C10  CL11  119.31  3.000
 JNV  C12   C10  C08   120.14  3.000
 JNV  CL11  C10  C08   120.55  3.000
 JNV  H013  C01  H012  106.65  3.000
 JNV  H013  C01  H011  108.83  3.000
 JNV  H012  C01  H011  109.57  3.000
 JNV  H013  C01  C02   109.26  3.000
 JNV  H012  C01  C02   110.87  3.000
 JNV  H011  C01  C02   111.52  3.000
 JNV  C04   C02  O03   122.02  3.000
 JNV  O03   C02  C01   122.90  3.000
 JNV  C04   C02  C01   115.08  3.000
 JNV  H041  C04  H042  105.23  3.000
 JNV  H041  C04  C05   111.04  3.000
 JNV  H042  C04  C05   111.21  3.000
 JNV  H041  C04  C02   107.22  3.000
 JNV  H042  C04  C02   108.31  3.000
 JNV  C05   C04  C02   113.43  3.000
 JNV  C12   C05  C06   118.72  3.000
 JNV  C12   C05  C04   120.27  3.000
 JNV  C06   C05  C04   120.99  3.000
 JNV  H061  C06  C07   119.04  3.000
 JNV  H061  C06  C05   120.04  3.000
 JNV  C07   C06  C05   120.92  3.000
 JNV  H071  C07  C08   119.71  3.000
 JNV  H071  C07  C06   120.30  3.000
 JNV  C08   C07  C06   119.99  3.000
 JNV  CL09  C08  C07   119.69  3.000
 JNV  C07   C08  C10   119.56  3.000
 JNV  CL09  C08  C10   120.76  3.000
 JNV  H121  C12  C05   120.16  3.000
 JNV  H121  C12  C10   119.17  3.000
 JNV  C05   C12  C10   120.67  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
 JNV  CONST_01  C06   C07  C08  C10      0.00   0.0  0
 JNV  CONST_02  C06   C05  C12  C10      0.00   0.0  0
 JNV  CONST_03  C08   C07  C06  C05      0.00   0.0  0
 JNV  CONST_04  C08   C10  C12  C05      0.00   0.0  0
 JNV  CONST_05  C12   C10  C08  C07      0.00   0.0  0
 JNV  CONST_06  C12   C05  C06  C07      0.00   0.0  0
 JNV  CONST_07  C04   C05  C12  C10    180.00   0.0  0
 JNV  CONST_08  C07   C06  C05  C04    180.00   0.0  0
 JNV  CONST_09  CL11  C10  C12  C05    180.00   0.0  0
 JNV  CONST_10  CL09  C08  C07  C06    180.00   0.0  0
 JNV  CONST_11  CL11  C10  C08  C07    180.00   0.0  0
 JNV  CONST_12  C12   C10  C08  CL09   180.00   0.0  0
 JNV  CONST_13  H071  C07  C08  C10    180.00   0.0  0
 JNV  CONST_14  H121  C12  C05  C06    180.00   0.0  0
 JNV  CONST_15  H061  C06  C07  C08    180.00   0.0  0
 JNV  Var_01    C06   C05  C04  C02     94.42  30.0  3
 JNV  Var_02    C05   C04  C02  C01   -173.16  30.0  2
 JNV  Var_03    H011  C01  C02  O03      9.65  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
 JNV  plan-1  C10   0.020
 JNV  plan-1  C04   0.020
 JNV  plan-1  C05   0.020
 JNV  plan-1  C06   0.020
 JNV  plan-1  C07   0.020
 JNV  plan-1  C08   0.020
 JNV  plan-1  CL09  0.020
 JNV  plan-1  CL11  0.020
 JNV  plan-1  C12   0.020
 JNV  plan-1  H061  0.020
 JNV  plan-1  H071  0.020
 JNV  plan-1  H121  0.020
 JNV  plan-2  C01   0.020
 JNV  plan-2  C02   0.020
 JNV  plan-2  O03   0.020
 JNV  plan-2  C04   0.020

