# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:24:23 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (2Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(phenylcarbonyl)amino]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(/NC(=O)c1ccccc1)=C/c2ccc(Oc3ccccc3Br)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
 PH7  PH7  '(2Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(phenylcarbonyl)amino]prop-2-enoic acid'  ligand  43  28  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PH7
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
 PH7  C1    C   C1     0  -0.327   -9.7852  55.6016  47.0802
 PH7  C2    C   C      0   0.110   -8.6336  55.2925  47.6885
 PH7  N     N   NH1    0  -0.725   -8.5580  55.1156  49.0832
 PH7  C     C   C      0   0.516   -7.6099  55.7075  49.8377
 PH7  O     O   O      0  -0.474   -6.8226  56.5235  49.3854
 PH7  CB2   C   CR6    0   0.134  -11.1030  55.8844  47.6497
 PH7  CB3   C   CR16   0  -0.301  -12.2233  55.6978  46.8302
 PH7  CB6   C   CR6    0   0.361  -13.7000  56.4347  48.5643
 PH7  CB1   C   CR16   0  -0.315  -11.3311  56.3717  48.9393
 PH7  CB5   C   CR16   0  -0.313  -12.6104  56.6459  49.3988
 PH7  CA1   C   CR6    0   0.351  -15.2454  57.2879  50.1222
 PH7  CA2   C   CR6    0  -0.175  -15.1923  58.6747  50.2292
 PH7  CA3   C   CR16   0  -0.240  -15.5002  59.2974  51.4303
 PH7  CA4   C   CR16   0  -0.252  -15.8595  58.5284  52.5280
 PH7  CA5   C   CR16   0  -0.252  -15.9147  57.1458  52.4248
 PH7  CA6   C   CR16   0  -0.302  -15.6034  56.5258  51.2241
 PH7  CD2   C   C      0   0.395   -7.3855  54.9468  46.8738
 PH7  OC1   O   OC    -1  -0.593   -7.3329  55.4063  45.7182
 PH7  OC2   O   O      0  -0.594   -6.5636  54.2020  47.4336
 PH7  CC1   C   CR6    0  -0.027   -7.5857  55.3278  51.2837
 PH7  CC2   C   CR16   0  -0.272   -6.3823  55.4609  51.9740
 PH7  CC3   C   CR16   0  -0.242   -6.3048  55.1381  53.3195
 PH7  CC4   C   CR16   0  -0.252   -7.4356  54.7010  53.9981
 PH7  CC5   C   CR16   0  -0.239   -8.6428  54.5852  53.3230
 PH7  CC6   C   CR16   0  -0.297   -8.7171  54.8924  51.9718
 PH7  CB4   C   CR16   0  -0.315  -13.5056  55.9594  47.2730
 PH7  OAB   O   O2     0  -0.499  -14.9930  56.6692  48.9330
 PH7  BRA2  BR  BR     0  -0.012  -14.7226  59.7043  48.7277
 PH7  H1    H   H      0   0.249   -9.7502  55.6028  45.9966
 PH7  HN    H   HNH1   0   0.410   -9.1706  54.4327  49.5029
 PH7  HB3   H   HCR6   0   0.259  -12.0849  55.3390  45.8173
 PH7  HB1   H   HCR6   0   0.259  -10.5042  56.5738  49.6046
 PH7  HB5   H   HCR6   0   0.282  -12.7376  57.0263  50.4046
 PH7  HA3   H   HCR6   0   0.286  -15.4624  60.3754  51.5130
 PH7  HA4   H   HCR6   0   0.273  -16.1022  59.0171  53.4618
 PH7  HA5   H   HCR6   0   0.273  -16.1973  56.5467  53.2797
 PH7  HA6   H   HCR6   0   0.284  -15.6436  55.4480  51.1303
 PH7  HC2   H   HCR6   0   0.261   -5.5009  55.8102  51.4533
 PH7  HC3   H   HCR6   0   0.263   -5.3613  55.2324  53.8409
 PH7  HC4   H   HCR6   0   0.264   -7.3767  54.4583  55.0510
 PH7  HC5   H   HCR6   0   0.265   -9.5316  54.2598  53.8469
 PH7  HC6   H   HCR6   0   0.250   -9.6778  54.8097  51.4780
 PH7  HB4   H   HCR6   0   0.271  -14.3546  55.8064  46.6189

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
 PH7  C1   C2    double    1.339  0.020  1.339
 PH7  C1   CB2   single    1.463  0.020  1.463
 PH7  C1   H1    single    0.930  0.020  1.080
 PH7  C2   N     single    1.408  0.020  1.408
 PH7  C2   CD2   single    1.530  0.020  1.530
 PH7  N    C     single    1.348  0.020  1.348
 PH7  N    HN    single    0.860  0.020  1.020
 PH7  C    O     double    1.221  0.020  1.221
 PH7  C    CC1   single    1.495  0.020  1.495
 PH7  CB2  CB3   aromatic  1.401  0.020  1.401
 PH7  CB2  CB1   aromatic  1.397  0.020  1.397
 PH7  CB3  CB4   aromatic  1.382  0.020  1.382
 PH7  CB3  HB3   single    0.930  0.020  1.080
 PH7  CB6  CB5   aromatic  1.389  0.020  1.389
 PH7  CB6  CB4   aromatic  1.390  0.020  1.390
 PH7  CB6  OAB   single    1.365  0.020  1.365
 PH7  CB1  CB5   aromatic  1.387  0.020  1.387
 PH7  CB1  HB1   single    0.930  0.020  1.080
 PH7  CB5  HB5   single    0.930  0.020  1.080
 PH7  CA1  CA2   aromatic  1.392  0.020  1.392
 PH7  CA1  CA6   aromatic  1.387  0.020  1.387
 PH7  CA1  OAB   single    1.364  0.020  1.364
 PH7  CA2  CA3   aromatic  1.387  0.020  1.387
 PH7  CA2  BRA2  single    1.880  0.020  1.880
 PH7  CA3  CA4   aromatic  1.388  0.020  1.388
 PH7  CA3  HA3   single    0.930  0.020  1.080
 PH7  CA4  CA5   aromatic  1.388  0.020  1.388
 PH7  CA4  HA4   single    0.930  0.020  1.080
 PH7  CA5  CA6   aromatic  1.387  0.020  1.387
 PH7  CA5  HA5   single    0.930  0.020  1.080
 PH7  CA6  HA6   single    0.930  0.020  1.080
 PH7  CD2  OC1   deloc     1.245  0.020  1.245
 PH7  CD2  OC2   deloc     1.242  0.020  1.242
 PH7  CC1  CC2   aromatic  1.394  0.020  1.394
 PH7  CC1  CC6   aromatic  1.394  0.020  1.394
 PH7  CC2  CC3   aromatic  1.386  0.020  1.386
 PH7  CC2  HC2   single    0.930  0.020  1.080
 PH7  CC3  CC4   aromatic  1.389  0.020  1.389
 PH7  CC3  HC3   single    0.930  0.020  1.080
 PH7  CC4  CC5   aromatic  1.388  0.020  1.388
 PH7  CC4  HC4   single    0.930  0.020  1.080
 PH7  CC5  CC6   aromatic  1.388  0.020  1.388
 PH7  CC5  HC5   single    0.930  0.020  1.080
 PH7  CC6  HC6   single    0.930  0.020  1.080
 PH7  CB4  HB4   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
 PH7  H1    C1   CB2  114.70  3.000
 PH7  H1    C1   C2   115.26  3.000
 PH7  CB2   C1   C2   129.99  3.000
 PH7  CD2   C2   N    117.09  3.000
 PH7  CD2   C2   C1   120.79  3.000
 PH7  N     C2   C1   121.69  3.000
 PH7  HN    N    C    119.43  3.000
 PH7  HN    N    C2   117.68  3.000
 PH7  C     N    C2   122.47  3.000
 PH7  CC1   C    O    121.17  3.000
 PH7  CC1   C    N    116.17  3.000
 PH7  O     C    N    122.65  3.000
 PH7  CB1   CB2  CB3  117.13  3.000
 PH7  CB1   CB2  C1   125.00  3.000
 PH7  CB3   CB2  C1   117.84  3.000
 PH7  HB3   CB3  CB4  118.75  3.000
 PH7  HB3   CB3  CB2  119.27  3.000
 PH7  CB4   CB3  CB2  121.98  3.000
 PH7  OAB   CB6  CB4  116.25  3.000
 PH7  OAB   CB6  CB5  123.70  3.000
 PH7  CB4   CB6  CB5  120.05  3.000
 PH7  HB1   CB1  CB5  117.71  3.000
 PH7  HB1   CB1  CB2  120.58  3.000
 PH7  CB5   CB1  CB2  121.69  3.000
 PH7  HB5   CB5  CB1  119.06  3.000
 PH7  HB5   CB5  CB6  121.29  3.000
 PH7  CB1   CB5  CB6  119.65  3.000
 PH7  OAB   CA1  CA6  119.43  3.000
 PH7  OAB   CA1  CA2  120.79  3.000
 PH7  CA6   CA1  CA2  119.75  3.000
 PH7  BRA2  CA2  CA3  120.07  3.000
 PH7  BRA2  CA2  CA1  119.58  3.000
 PH7  CA3   CA2  CA1  120.35  3.000
 PH7  HA3   CA3  CA4  120.05  3.000
 PH7  HA3   CA3  CA2  120.38  3.000
 PH7  CA4   CA3  CA2  119.57  3.000
 PH7  HA4   CA4  CA5  120.36  3.000
 PH7  HA4   CA4  CA3  119.39  3.000
 PH7  CA5   CA4  CA3  120.25  3.000
 PH7  HA5   CA5  CA6  119.70  3.000
 PH7  HA5   CA5  CA4  120.24  3.000
 PH7  CA6   CA5  CA4  120.06  3.000
 PH7  HA6   CA6  CA5  120.78  3.000
 PH7  HA6   CA6  CA1  119.20  3.000
 PH7  CA5   CA6  CA1  120.02  3.000
 PH7  OC2   CD2  OC1  127.71  3.000
 PH7  OC2   CD2  C2   115.79  3.000
 PH7  OC1   CD2  C2   116.45  3.000
 PH7  CC6   CC1  CC2  119.09  3.000
 PH7  CC6   CC1  C    122.93  3.000
 PH7  CC2   CC1  C    117.95  3.000
 PH7  HC2   CC2  CC3  119.80  3.000
 PH7  HC2   CC2  CC1  119.74  3.000
 PH7  CC3   CC2  CC1  120.46  3.000
 PH7  HC3   CC3  CC4  120.11  3.000
 PH7  HC3   CC3  CC2  119.76  3.000
 PH7  CC4   CC3  CC2  120.13  3.000
 PH7  HC4   CC4  CC5  120.13  3.000
 PH7  HC4   CC4  CC3  120.10  3.000
 PH7  CC5   CC4  CC3  119.77  3.000
 PH7  HC5   CC5  CC6  119.62  3.000
 PH7  HC5   CC5  CC4  120.27  3.000
 PH7  CC6   CC5  CC4  120.11  3.000
 PH7  HC6   CC6  CC5  118.33  3.000
 PH7  HC6   CC6  CC1  121.23  3.000
 PH7  CC5   CC6  CC1  120.42  3.000
 PH7  HB4   CB4  CB6  120.00  3.000
 PH7  HB4   CB4  CB3  120.49  3.000
 PH7  CB6   CB4  CB3  119.50  3.000
 PH7  CA1   OAB  CB6  119.26  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
 PH7  CONST_01  CB6   CB4  CB3  CB2     0.00   0.0  0
 PH7  CONST_02  CB6   CB5  CB1  CB2     0.00   0.0  0
 PH7  CONST_03  CB5   CB1  CB2  CB3     0.00   0.0  0
 PH7  CONST_04  CB5   CB6  CB4  CB3     0.00   0.0  0
 PH7  CONST_05  CB4   CB3  CB2  CB1     0.00   0.0  0
 PH7  CONST_06  CB4   CB6  CB5  CB1     0.00   0.0  0
 PH7  CONST_07  CA4   CA3  CA2  CA1     0.00   0.0  0
 PH7  CONST_08  CA4   CA5  CA6  CA1     0.00   0.0  0
 PH7  CONST_09  CA5   CA6  CA1  CA2     0.00   0.0  0
 PH7  CONST_10  CA5   CA4  CA3  CA2     0.00   0.0  0
 PH7  CONST_11  CA6   CA1  CA2  CA3     0.00   0.0  0
 PH7  CONST_12  CA6   CA5  CA4  CA3     0.00   0.0  0
 PH7  CONST_13  CC4   CC3  CC2  CC1     0.00   0.0  0
 PH7  CONST_14  CC4   CC5  CC6  CC1     0.00   0.0  0
 PH7  CONST_15  CC5   CC6  CC1  CC2     0.00   0.0  0
 PH7  CONST_16  CC5   CC4  CC3  CC2     0.00   0.0  0
 PH7  CONST_17  CC6   CC1  CC2  CC3     0.00   0.0  0
 PH7  CONST_18  CC6   CC5  CC4  CC3     0.00   0.0  0
 PH7  CONST_19  CB4   CB3  CB2  C1    180.00   0.0  0
 PH7  CONST_20  CB5   CB1  CB2  C1    180.00   0.0  0
 PH7  CONST_21  CC3   CC2  CC1  C     180.00   0.0  0
 PH7  CONST_22  CC5   CC6  CC1  C     180.00   0.0  0
 PH7  CONST_23  OAB   CB6  CB4  CB3   180.00   0.0  0
 PH7  CONST_24  OAB   CB6  CB5  CB1   180.00   0.0  0
 PH7  CONST_25  OAB   CA1  CA2  CA3   180.00   0.0  0
 PH7  CONST_26  BRA2  CA2  CA3  CA4   180.00   0.0  0
 PH7  CONST_27  OAB   CA1  CA6  CA5   180.00   0.0  0
 PH7  CONST_28  BRA2  CA2  CA1  CA6   180.00   0.0  0
 PH7  CONST_29  HB4   CB4  CB3  CB2   180.00   0.0  0
 PH7  CONST_30  HB5   CB5  CB1  CB2   180.00   0.0  0
 PH7  CONST_31  HB1   CB1  CB2  CB3   180.00   0.0  0
 PH7  CONST_32  HB3   CB3  CB4  CB6   180.00   0.0  0
 PH7  CONST_33  HA3   CA3  CA2  CA1   180.00   0.0  0
 PH7  CONST_34  HA5   CA5  CA6  CA1   180.00   0.0  0
 PH7  CONST_35  HA6   CA6  CA1  CA2   180.00   0.0  0
 PH7  CONST_36  HA4   CA4  CA3  CA2   180.00   0.0  0
 PH7  CONST_37  HC3   CC3  CC2  CC1   180.00   0.0  0
 PH7  CONST_38  HC5   CC5  CC6  CC1   180.00   0.0  0
 PH7  CONST_39  HC6   CC6  CC1  CC2   180.00   0.0  0
 PH7  CONST_40  HC4   CC4  CC3  CC2   180.00   0.0  0
 PH7  CONST_41  HC2   CC2  CC3  CC4   180.00   0.0  0
 PH7  CONST_42  CC1   C    N    C2    180.00   0.0  0
 PH7  CONST_43  HN    N    C    CC1     0.00   0.0  0
 PH7  CONST_44  O     C    N    C2      0.00   0.0  0
 PH7  Var_01    CA2   CA1  OAB  CB6    82.78  30.0  3
 PH7  Var_02    CB4   CB6  OAB  CA1  -172.06  30.0  3
 PH7  Var_03    CB3   CB2  C1   C2   -156.92  30.0  2
 PH7  Var_04    CC2   CC1  C    N     155.15  30.0  2
 PH7  Var_05    CB2   C1   C2   N       3.75   0.0  2
 PH7  Var_06    C     N    C2   C1   -131.51  30.0  2
 PH7  Var_07    OC1   CD2  C2   C1     24.68  30.0  2

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
 PH7  plan-1  C1    0.020
 PH7  plan-1  CB2   0.020
 PH7  plan-1  CB3   0.020
 PH7  plan-1  CB6   0.020
 PH7  plan-1  CB1   0.020
 PH7  plan-1  CB5   0.020
 PH7  plan-1  CB4   0.020
 PH7  plan-1  OAB   0.020
 PH7  plan-1  HB3   0.020
 PH7  plan-1  HB1   0.020
 PH7  plan-1  HB5   0.020
 PH7  plan-1  HB4   0.020
 PH7  plan-2  CA1   0.020
 PH7  plan-2  CA2   0.020
 PH7  plan-2  CA3   0.020
 PH7  plan-2  CA4   0.020
 PH7  plan-2  CA5   0.020
 PH7  plan-2  CA6   0.020
 PH7  plan-2  OAB   0.020
 PH7  plan-2  BRA2  0.020
 PH7  plan-2  HA3   0.020
 PH7  plan-2  HA4   0.020
 PH7  plan-2  HA5   0.020
 PH7  plan-2  HA6   0.020
 PH7  plan-3  C     0.020
 PH7  plan-3  CC1   0.020
 PH7  plan-3  CC2   0.020
 PH7  plan-3  CC3   0.020
 PH7  plan-3  CC4   0.020
 PH7  plan-3  CC5   0.020
 PH7  plan-3  CC6   0.020
 PH7  plan-3  HC2   0.020
 PH7  plan-3  HC3   0.020
 PH7  plan-3  HC4   0.020
 PH7  plan-3  HC5   0.020
 PH7  plan-3  HC6   0.020
 PH7  plan-4  C2    0.020
 PH7  plan-4  N     0.020
 PH7  plan-4  C     0.020
 PH7  plan-4  O     0.020
 PH7  plan-4  CC1   0.020
 PH7  plan-4  HN    0.020
 PH7  plan-5  C2    0.020
 PH7  plan-5  CD2   0.020
 PH7  plan-5  OC1   0.020
 PH7  plan-5  OC2   0.020
 PH7  plan-6  C1    0.020
 PH7  plan-6  C2    0.020
 PH7  plan-6  N     0.020
 PH7  plan-6  CB2   0.020
 PH7  plan-6  CD2   0.020
 PH7  plan-6  H1    0.020

