# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:59:47 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: methyl 2-(4-aminophenoxy)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccccc1Oc2ccc(N)cc2
#
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
 JFV  JFV  'methyl 2-(4-aminophenoxy)benzoate'  ligand  31  18  .  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_JFV
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
 JFV  C10   C  CR6   0   0.350   0.6090   0.5556  -0.0244
 JFV  C13   C  CR16  0  -0.291  -2.1848  -0.5061   1.2467
 JFV  C15   C  CR6   0   0.395  -4.2892  -0.4586   0.0428
 JFV  C17   C  CR16  0  -0.227  -2.1827  -0.4881  -1.1548
 JFV  C01   C  CH3   0  -0.420   4.6847  -2.0492   0.1539
 JFV  C03   C  C     0   0.567   2.6619  -0.8952  -0.1880
 JFV  O04   O  O     0  -0.431   2.1557  -1.8930  -0.6379
 JFV  C05   C  CR6   0  -0.151   2.0069   0.4343  -0.0942
 JFV  C06   C  CR16  0  -0.251   2.7812   1.5960  -0.1181
 JFV  C07   C  CR16  0  -0.242   2.2001   2.8510  -0.0960
 JFV  C08   C  CR16  0  -0.257   0.8180   2.9542  -0.0320
 JFV  C09   C  CR16  0  -0.278   0.0246   1.8196   0.0087
 JFV  O11   O  O2    0  -0.409  -0.1148  -0.5806   0.0478
 JFV  C12   C  CR6   0   0.168  -1.4925  -0.5108   0.0467
 JFV  C14   C  CR16  0  -0.304  -3.5710  -0.4813   1.2440
 JFV  C16   C  CR16  0  -0.395  -3.5681  -0.4613  -1.1572
 JFV  H131  H  HCR6  0   0.280  -1.6467  -0.5210   2.1864
 JFV  H171  H  HCR6  0   0.274  -1.6419  -0.4903  -2.0933
 JFV  H011  H  HCH3  0   0.215   4.7985  -2.3537  -0.8863
 JFV  H012  H  HCH3  0   0.217   5.6594  -1.8087   0.5675
 JFV  H013  H  HCH3  0   0.228   4.2446  -2.8686   0.7215
 JFV  H061  H  HCR6  0   0.268   3.8578   1.5170  -0.1734
 JFV  H071  H  HCR6  0   0.268   2.8196   3.7363  -0.1292
 JFV  H081  H  HCR6  0   0.251   0.3448   3.9272  -0.0094
 JFV  H091  H  HCR6  0   0.275  -1.0496   1.9254   0.0704
 JFV  H141  H  HCR6  0   0.258  -4.1043  -0.4799   2.1871
 JFV  H161  H  HCR6  0   0.252  -4.0982  -0.4454  -2.1019
 JFV  H182  H  HNH2  0   0.376  -6.1119  -0.1328  -0.7889
 JFV  H181  H  HNH2  0   0.379  -6.1136  -0.1491   0.8776
 JFV  N18   N  NH2   0  -0.887  -5.6677  -0.4906   0.0414
 JFV  O02   O  O2    0  -0.480   3.9079  -0.8583   0.2689

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
 JFV  N18  C15   single    1.379  0.020  1.379
 JFV  C08  C07   aromatic  1.387  0.020  1.387
 JFV  C08  C09   aromatic  1.385  0.020  1.385
 JFV  C14  C15   aromatic  1.400  0.020  1.400
 JFV  C14  C13   aromatic  1.386  0.020  1.386
 JFV  C15  C16   aromatic  1.400  0.020  1.400
 JFV  C07  C06   aromatic  1.383  0.020  1.383
 JFV  C09  C10   aromatic  1.393  0.020  1.393
 JFV  C13  C12   aromatic  1.385  0.020  1.385
 JFV  C16  C17   aromatic  1.386  0.020  1.386
 JFV  C12  C17   aromatic  1.386  0.020  1.386
 JFV  C12  O11   single    1.379  0.020  1.379
 JFV  C06  C05   aromatic  1.396  0.020  1.396
 JFV  C10  O11   single    1.349  0.020  1.349
 JFV  C10  C05   aromatic  1.405  0.020  1.405
 JFV  C05  C03   single    1.485  0.020  1.485
 JFV  C03  O04   double    1.206  0.020  1.206
 JFV  C03  O02   single    1.328  0.020  1.328
 JFV  O02  C01   single    1.426  0.020  1.426
 JFV  C13  H131  single    0.930  0.020  1.080
 JFV  C17  H171  single    0.930  0.020  1.080
 JFV  C01  H011  single    0.970  0.020  1.090
 JFV  C01  H012  single    0.970  0.020  1.090
 JFV  C01  H013  single    0.970  0.020  1.090
 JFV  C06  H061  single    0.930  0.020  1.080
 JFV  C07  H071  single    0.930  0.020  1.080
 JFV  C08  H081  single    0.930  0.020  1.080
 JFV  C09  H091  single    0.930  0.020  1.080
 JFV  C14  H141  single    0.930  0.020  1.080
 JFV  C16  H161  single    0.930  0.020  1.080
 JFV  N18  H182  single    0.890  0.020  1.040
 JFV  N18  H181  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
 JFV  O11   C10  C09   122.54  3.000
 JFV  O11   C10  C05   117.63  3.000
 JFV  C09   C10  C05   119.80  3.000
 JFV  H131  C13  C14   119.91  3.000
 JFV  H131  C13  C12   120.22  3.000
 JFV  C14   C13  C12   119.87  3.000
 JFV  N18   C15  C16   120.93  3.000
 JFV  C16   C15  C14   118.12  3.000
 JFV  N18   C15  C14   120.90  3.000
 JFV  H171  C17  C16   119.84  3.000
 JFV  H171  C17  C12   120.17  3.000
 JFV  C16   C17  C12   119.99  3.000
 JFV  H013  C01  H012  109.31  3.000
 JFV  H013  C01  H011  109.22  3.000
 JFV  H012  C01  H011  109.38  3.000
 JFV  H013  C01  O02   111.47  3.000
 JFV  H012  C01  O02   105.85  3.000
 JFV  H011  C01  O02   111.53  3.000
 JFV  C05   C03  O04   125.40  3.000
 JFV  O04   C03  O02   123.05  3.000
 JFV  C05   C03  O02   111.55  3.000
 JFV  C06   C05  C03   119.94  3.000
 JFV  C03   C05  C10   121.28  3.000
 JFV  C06   C05  C10   118.74  3.000
 JFV  H061  C06  C07   119.05  3.000
 JFV  H061  C06  C05   119.50  3.000
 JFV  C07   C06  C05   121.44  3.000
 JFV  H071  C07  C08   120.75  3.000
 JFV  H071  C07  C06   120.12  3.000
 JFV  C08   C07  C06   119.13  3.000
 JFV  H081  C08  C09   119.03  3.000
 JFV  H081  C08  C07   120.23  3.000
 JFV  C09   C08  C07   120.74  3.000
 JFV  H091  C09  C08   119.39  3.000
 JFV  H091  C09  C10   120.46  3.000
 JFV  C08   C09  C10   120.15  3.000
 JFV  C12   O11  C10   119.55  3.000
 JFV  O11   C12  C17   119.93  3.000
 JFV  O11   C12  C13   119.91  3.000
 JFV  C17   C12  C13   120.13  3.000
 JFV  H141  C14  C15   119.63  3.000
 JFV  H141  C14  C13   119.37  3.000
 JFV  C15   C14  C13   120.99  3.000
 JFV  H161  C16  C17   119.41  3.000
 JFV  H161  C16  C15   119.69  3.000
 JFV  C17   C16  C15   120.90  3.000
 JFV  H181  N18  H182  111.63  3.000
 JFV  H181  N18  C15   115.71  3.000
 JFV  H182  N18  C15   115.69  3.000
 JFV  C03   O02  C01   117.39  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
 JFV  CONST_01  C07   C08  C09  C10     0.00   0.0  0
 JFV  CONST_02  C07   C06  C05  C10     0.00   0.0  0
 JFV  CONST_03  C16   C15  C14  C13     0.00   0.0  0
 JFV  CONST_04  C16   C17  C12  C13     0.00   0.0  0
 JFV  CONST_05  C12   C13  C14  C15     0.00   0.0  0
 JFV  CONST_06  C12   C17  C16  C15     0.00   0.0  0
 JFV  CONST_07  C14   C15  C16  C17     0.00   0.0  0
 JFV  CONST_08  C14   C13  C12  C17     0.00   0.0  0
 JFV  CONST_09  C08   C07  C06  C05     0.00   0.0  0
 JFV  CONST_10  C08   C09  C10  C05     0.00   0.0  0
 JFV  CONST_11  C09   C08  C07  C06     0.00   0.0  0
 JFV  CONST_12  C09   C10  C05  C06     0.00   0.0  0
 JFV  CONST_13  N18   C15  C14  C13   180.00   0.0  0
 JFV  CONST_14  N18   C15  C16  C17   180.00   0.0  0
 JFV  CONST_15  C07   C06  C05  C03   180.00   0.0  0
 JFV  CONST_16  C09   C10  C05  C03   180.00   0.0  0
 JFV  CONST_17  O11   C10  C05  C06   180.00   0.0  0
 JFV  CONST_18  O11   C10  C09  C08   180.00   0.0  0
 JFV  CONST_19  C14   C13  C12  O11   180.00   0.0  0
 JFV  CONST_20  C16   C17  C12  O11   180.00   0.0  0
 JFV  CONST_21  H081  C08  C09  C10   180.00   0.0  0
 JFV  CONST_22  H061  C06  C05  C10   180.00   0.0  0
 JFV  CONST_23  H171  C17  C12  C13   180.00   0.0  0
 JFV  CONST_24  H131  C13  C14  C15   180.00   0.0  0
 JFV  CONST_25  H071  C07  C06  C05   180.00   0.0  0
 JFV  CONST_26  H091  C09  C10  C05   180.00   0.0  0
 JFV  CONST_27  H141  C14  C13  C12   180.00   0.0  0
 JFV  CONST_28  H161  C16  C17  C12   180.00   0.0  0
 JFV  Var_01    C13   C12  O11  C10   -95.00  30.0  2
 JFV  Var_02    O04   C03  C05  C10    25.56  30.0  2
 JFV  Var_03    C05   C03  O02  C01  -175.89  30.0  1
 JFV  Var_04    H011  C01  O02  C03    60.47  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
 JFV  plan-1  C10   0.020
 JFV  plan-1  C03   0.020
 JFV  plan-1  C05   0.020
 JFV  plan-1  C06   0.020
 JFV  plan-1  C07   0.020
 JFV  plan-1  C08   0.020
 JFV  plan-1  C09   0.020
 JFV  plan-1  O11   0.020
 JFV  plan-1  H061  0.020
 JFV  plan-1  H071  0.020
 JFV  plan-1  H081  0.020
 JFV  plan-1  H091  0.020
 JFV  plan-2  C13   0.020
 JFV  plan-2  C15   0.020
 JFV  plan-2  C17   0.020
 JFV  plan-2  O11   0.020
 JFV  plan-2  C12   0.020
 JFV  plan-2  C14   0.020
 JFV  plan-2  C16   0.020
 JFV  plan-2  H131  0.020
 JFV  plan-2  H171  0.020
 JFV  plan-2  H141  0.020
 JFV  plan-2  H161  0.020
 JFV  plan-2  N18   0.020
 JFV  plan-3  C15   0.020
 JFV  plan-3  H182  0.020
 JFV  plan-3  H181  0.020
 JFV  plan-3  N18   0.020
 JFV  plan-4  C03   0.020
 JFV  plan-4  O04   0.020
 JFV  plan-4  C05   0.020
 JFV  plan-4  O02   0.020

