# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 16:49:32 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  44  28  .  2021-08-20  2021-08-20  
;
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  -0.277   -9.8122  55.4646  47.0731
 PH7  C2    C   C     0   0.132   -8.6744  55.1224  47.6972
 PH7  N     N   NH1   0  -0.740   -8.5795  54.9590  49.0895
 PH7  C     C   C     0   0.522   -7.6708  55.6493  49.8197
 PH7  O     O   O     0  -0.461   -6.9480  56.4898  49.3126
 PH7  CB2   C   CR6   0   0.138  -11.1117  55.8152  47.6306
 PH7  CB3   C   CR16  0  -0.290  -12.2118  55.7724  46.7638
 PH7  CB6   C   CR6   0   0.374  -13.6843  56.5023  48.5017
 PH7  CB1   C   CR16  0  -0.296  -11.3428  56.2297  48.9459
 PH7  CB5   C   CR16  0  -0.313  -12.6103  56.5743  49.3821
 PH7  CA1   C   CR6   0   0.348  -15.2135  57.3523  50.0755
 PH7  CA2   C   CR6   0  -0.174  -15.0867  58.7224  50.2831
 PH7  CA3   C   CR16  0  -0.240  -15.3951  59.2744  51.5181
 PH7  CA4   C   CR16  0  -0.251  -15.8260  58.4501  52.5477
 PH7  CA5   C   CR16  0  -0.252  -15.9520  57.0833  52.3435
 PH7  CA6   C   CR16  0  -0.299  -15.6424  56.5335  51.1086
 PH7  CD2   C   C     0   0.525   -7.4507  54.7489  46.9420
 PH7  OC1   O   OH1   0  -0.594   -7.4588  55.1756  45.6862
 PH7  OC2   O   O     0  -0.441   -6.5487  54.1093  47.4245
 PH7  CC1   C   CR6   0  -0.023   -7.6163  55.3391  51.2776
 PH7  CC2   C   CR16  0  -0.268   -6.4473  55.6542  51.9682
 PH7  CC3   C   CR16  0  -0.241   -6.3475  55.4050  53.3274
 PH7  CC4   C   CR16  0  -0.248   -7.4218  54.8558  54.0162
 PH7  CC5   C   CR16  0  -0.238   -8.5952  54.5546  53.3387
 PH7  CC6   C   CR16  0  -0.297   -8.6918  54.7912  51.9751
 PH7  CB4   C   CR16  0  -0.315  -13.4839  56.1001  47.1857
 PH7  OAB   O   O2    0  -0.494  -14.9623  56.8100  48.8471
 PH7  BRA2  BR  BR    0  -0.009  -14.5136  59.8251  48.8723
 PH7  H1    H   H     0   0.279   -9.7923  55.4460  45.9899
 PH7  HN    H   HNH1  0   0.421   -9.0993  54.2021  49.5079
 PH7  HB3   H   HCR6  0   0.269  -12.0645  55.4748  45.7329
 PH7  HB1   H   HCR6  0   0.263  -10.5295  56.3148  49.6498
 PH7  HB5   H   HCR6  0   0.289  -12.7443  56.8951  50.4067
 PH7  HA3   H   HCR6  0   0.287  -15.3013  60.3400  51.6793
 PH7  HA4   H   HCR6  0   0.275  -16.0682  58.8832  53.5086
 PH7  HA5   H   HCR6  0   0.274  -16.2888  56.4415  53.1462
 PH7  HA6   H   HCR6  0   0.286  -15.7389  55.4693  50.9355
 PH7  HC1   H   HOH1  0   0.488   -6.6733  54.8478  45.2241
 PH7  HC2   H   HCR6  0   0.264   -5.6103  56.0894  51.4388
 PH7  HC3   H   HCR6  0   0.265   -5.4313  55.6437  53.8511
 PH7  HC4   H   HCR6  0   0.267   -7.3457  54.6675  55.0790
 PH7  HC5   H   HCR6  0   0.268   -9.4405  54.1383  53.8699
 PH7  HC6   H   HCR6  0   0.252   -9.6272  54.5604  51.4805
 PH7  HB4   H   HCR6  0   0.279  -14.3192  56.0572  46.4992

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    1.342  0.020  1.342
 PH7  C1   CB2   single    1.457  0.020  1.457
 PH7  C1   H1    single    0.930  0.020  1.080
 PH7  C2   N     single    1.405  0.020  1.405
 PH7  C2   CD2   single    1.486  0.020  1.486
 PH7  N    C     single    1.355  0.020  1.355
 PH7  N    HN    single    0.860  0.020  1.020
 PH7  C    O     double    1.219  0.020  1.219
 PH7  C    CC1   single    1.491  0.020  1.491
 PH7  CB2  CB3   aromatic  1.401  0.020  1.401
 PH7  CB2  CB1   aromatic  1.398  0.020  1.398
 PH7  CB3  CB4   aromatic  1.380  0.020  1.380
 PH7  CB3  HB3   single    0.930  0.020  1.080
 PH7  CB6  CB5   aromatic  1.391  0.020  1.391
 PH7  CB6  CB4   aromatic  1.391  0.020  1.391
 PH7  CB6  OAB   single    1.359  0.020  1.359
 PH7  CB1  CB5   aromatic  1.384  0.020  1.384
 PH7  CB1  HB1   single    0.930  0.020  1.080
 PH7  CB5  HB5   single    0.930  0.020  1.080
 PH7  CA1  CA2   aromatic  1.391  0.020  1.391
 PH7  CA1  CA6   aromatic  1.386  0.020  1.386
 PH7  CA1  OAB   single    1.366  0.020  1.366
 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   single    1.326  0.020  1.326
 PH7  CD2  OC2   double    1.206  0.020  1.206
 PH7  OC1  HC1   single    0.850  0.020  0.980
 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  1.387  0.020  1.387
 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  113.77  3.000
 PH7  H1    C1   C2   116.42  3.000
 PH7  CB2   C1   C2   129.76  3.000
 PH7  CD2   C2   N    114.76  3.000
 PH7  CD2   C2   C1   121.73  3.000
 PH7  N     C2   C1   123.21  3.000
 PH7  HN    N    C    120.28  3.000
 PH7  HN    N    C2   117.60  3.000
 PH7  C     N    C2   121.34  3.000
 PH7  CC1   C    O    121.89  3.000
 PH7  CC1   C    N    116.45  3.000
 PH7  O     C    N    121.65  3.000
 PH7  CB1   CB2  CB3  117.46  3.000
 PH7  CB1   CB2  C1   125.36  3.000
 PH7  CB3   CB2  C1   117.14  3.000
 PH7  HB3   CB3  CB4  118.80  3.000
 PH7  HB3   CB3  CB2  119.37  3.000
 PH7  CB4   CB3  CB2  121.83  3.000
 PH7  OAB   CB6  CB4  116.20  3.000
 PH7  OAB   CB6  CB5  123.61  3.000
 PH7  CB4   CB6  CB5  120.19  3.000
 PH7  HB1   CB1  CB5  117.71  3.000
 PH7  HB1   CB1  CB2  120.83  3.000
 PH7  CB5   CB1  CB2  121.44  3.000
 PH7  HB5   CB5  CB1  119.06  3.000
 PH7  HB5   CB5  CB6  121.28  3.000
 PH7  CB1   CB5  CB6  119.66  3.000
 PH7  OAB   CA1  CA6  119.51  3.000
 PH7  OAB   CA1  CA2  120.55  3.000
 PH7  CA6   CA1  CA2  119.90  3.000
 PH7  BRA2  CA2  CA3  120.15  3.000
 PH7  BRA2  CA2  CA1  119.56  3.000
 PH7  CA3   CA2  CA1  120.29  3.000
 PH7  HA3   CA3  CA4  120.10  3.000
 PH7  HA3   CA3  CA2  120.35  3.000
 PH7  CA4   CA3  CA2  119.54  3.000
 PH7  HA4   CA4  CA5  120.33  3.000
 PH7  HA4   CA4  CA3  119.40  3.000
 PH7  CA5   CA4  CA3  120.28  3.000
 PH7  HA5   CA5  CA6  119.69  3.000
 PH7  HA5   CA5  CA4  120.23  3.000
 PH7  CA6   CA5  CA4  120.08  3.000
 PH7  HA6   CA6  CA5  120.81  3.000
 PH7  HA6   CA6  CA1  119.28  3.000
 PH7  CA5   CA6  CA1  119.91  3.000
 PH7  OC2   CD2  OC1  123.63  3.000
 PH7  OC2   CD2  C2   123.08  3.000
 PH7  OC1   CD2  C2   113.29  3.000
 PH7  HC1   OC1  CD2  109.75  3.000
 PH7  CC6   CC1  CC2  119.21  3.000
 PH7  CC6   CC1  C    122.86  3.000
 PH7  CC2   CC1  C    117.90  3.000
 PH7  HC2   CC2  CC3  119.78  3.000
 PH7  HC2   CC2  CC1  119.83  3.000
 PH7  CC3   CC2  CC1  120.39  3.000
 PH7  HC3   CC3  CC4  120.14  3.000
 PH7  HC3   CC3  CC2  119.74  3.000
 PH7  CC4   CC3  CC2  120.12  3.000
 PH7  HC4   CC4  CC5  120.08  3.000
 PH7  HC4   CC4  CC3  120.08  3.000
 PH7  CC5   CC4  CC3  119.84  3.000
 PH7  HC5   CC5  CC6  119.60  3.000
 PH7  HC5   CC5  CC4  120.29  3.000
 PH7  CC6   CC5  CC4  120.11  3.000
 PH7  HC6   CC6  CC5  118.21  3.000
 PH7  HC6   CC6  CC1  121.43  3.000
 PH7  CC5   CC6  CC1  120.34  3.000
 PH7  HB4   CB4  CB6  120.04  3.000
 PH7  HB4   CB4  CB3  120.55  3.000
 PH7  CB6   CB4  CB3  119.40  3.000
 PH7  CA1   OAB  CB6  119.43  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  CONST_45  HC1   OC1  CD2  C2    180.00   0.0  0
 PH7  Var_01    CA2   CA1  OAB  CB6    84.30  30.0  2
 PH7  Var_02    CB4   CB6  OAB  CA1  -172.82  30.0  2
 PH7  Var_03    CB3   CB2  C1   C2   -162.86  30.0  2
 PH7  Var_04    CC2   CC1  C    N     158.53  30.0  2
 PH7  Var_05    CB2   C1   C2   N       4.33   0.0  2
 PH7  Var_06    C     N    C2   C1   -124.48  30.0  2
 PH7  Var_07    OC1   CD2  C2   C1     19.70  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-5  HC1   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

