# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:07:08 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)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
 GKN  GKN  '3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid'  ligand  47  24  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GKN
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
 GKN  C4   C  CR6   0   0.113   4.0410   0.4389   0.6085
 GKN  C5   C  CH2   0  -0.510   5.5418   0.5229   0.6189
 GKN  C6   C  CH2   0  -0.574   6.1251  -0.0193  -0.6821
 GKN  C2   C  CR16  0  -0.335   1.8866   1.3857   0.0500
 GKN  C12  C  CR16  0  -0.297  -4.7495  -1.2253   0.4378
 GKN  C11  C  CR16  0  -0.251  -3.3995  -1.4504   0.6254
 GKN  C10  C  CR6   0  -0.059  -2.4553  -0.5079   0.2178
 GKN  O1   O  OH1   0  -0.596   8.0944  -0.3829  -1.9069
 GKN  C8   C  CR16  0  -0.299   3.3770  -0.6974   1.0563
 GKN  O2   O  O     0  -0.445   8.3377   0.4593   0.1431
 GKN  C7   C  C     0   0.552   7.6257   0.0560  -0.7426
 GKN  C3   C  CR16  0  -0.294   3.2655   1.4816   0.1081
 GKN  C9   C  CR16  0  -0.292   1.9941  -0.8115   1.0107
 GKN  C1   C  CR6   0   0.355   1.2314   0.2363   0.4953
 GKN  N    N  NH1   0  -0.762  -0.1674   0.2340   0.4152
 GKN  C    C  C     0   0.530  -1.0134  -0.8252   0.4430
 GKN  O    O  O     0  -0.465  -0.6482  -1.9711   0.6491
 GKN  C19  C  CR16  0  -0.274  -2.9120   0.6503  -0.4027
 GKN  C18  C  CR16  0  -0.322  -4.2704   0.8688  -0.5895
 GKN  C13  C  CR6   0   0.200  -5.2208  -0.0571  -0.1690
 GKN  C14  C  CT    0  -0.179  -6.7175   0.1478  -0.3596
 GKN  C17  C  CH3   0  -0.631  -7.4271   0.0254   0.9963
 GKN  C16  C  CH3   0  -0.666  -7.0477   1.5188  -0.9488
 GKN  C15  C  CH3   0  -0.627  -7.2485  -0.9334  -1.3113
 GKN  H1   H  HCH2  0   0.253   5.8519   1.5606   0.7573
 GKN  H2   H  HCH2  0   0.253   5.9403  -0.0411   1.4643
 GKN  H3   H  HCH2  0   0.287   5.8300  -1.0632  -0.8281
 GKN  H4   H  HCH2  0   0.286   5.7166   0.5222  -1.5406
 GKN  H5   H  HCR6  0   0.267   1.3118   2.2134  -0.3492
 GKN  H7   H  HCR6  0   0.258  -3.0753  -2.3666   1.1005
 GKN  H8   H  HOH1  0   0.479   9.0613  -0.3227  -1.9186
 GKN  H9   H  HCR6  0   0.250   3.9470  -1.5234   1.4657
 GKN  H10  H  HCR6  0   0.252   3.7434   2.3868  -0.2472
 GKN  H11  H  HCR6  0   0.274   1.5281  -1.7070   1.3863
 GKN  H12  H  HNH1  0   0.420  -0.5736   1.1430   0.2601
 GKN  H13  H  HCR6  0   0.252  -2.2281   1.4017  -0.7782
 GKN  H14  H  HCR6  0   0.262  -4.5742   1.7834  -1.0787
 GKN  H15  H  HCH3  0   0.231  -7.0552   0.7673   1.7049
 GKN  H16  H  HCH3  0   0.230  -8.4992   0.1894   0.8712
 GKN  H17  H  HCH3  0   0.229  -7.2947  -0.9605   1.4430
 GKN  H18  H  HCH3  0   0.232  -6.6176   1.6598  -1.9420
 GKN  H19  H  HCH3  0   0.240  -8.1295   1.6209  -1.0467
 GKN  H20  H  HCH3  0   0.232  -6.6994   2.3337  -0.3109
 GKN  H21  H  HCH3  0   0.229  -7.0636  -1.9385  -0.9296
 GKN  H22  H  HCH3  0   0.229  -8.3269  -0.8225  -1.4446
 GKN  H23  H  HCH3  0   0.230  -6.7800  -0.8585  -2.2942
 GKN  H6   H  HCR6  0   0.252  -5.4471  -1.9821   0.7742

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
 GKN  C15  C14  single    1.535  0.020  1.535
 GKN  C16  C14  single    1.528  0.020  1.528
 GKN  C14  C13  single    1.523  0.020  1.523
 GKN  C14  C17  single    1.535  0.020  1.535
 GKN  C12  C13  aromatic  1.398  0.020  1.398
 GKN  C12  C11  aromatic  1.381  0.020  1.381
 GKN  C13  C18  aromatic  1.392  0.020  1.392
 GKN  C11  C10  aromatic  1.395  0.020  1.395
 GKN  O    C    double    1.220  0.020  1.220
 GKN  C18  C19  aromatic  1.388  0.020  1.388
 GKN  C10  C    single    1.494  0.020  1.494
 GKN  C10  C19  aromatic  1.391  0.020  1.391
 GKN  C    N    single    1.356  0.020  1.356
 GKN  N    C1   single    1.401  0.020  1.401
 GKN  C2   C1   aromatic  1.396  0.020  1.396
 GKN  C2   C3   aromatic  1.383  0.020  1.383
 GKN  C1   C9   aromatic  1.395  0.020  1.395
 GKN  C3   C4   aromatic  1.392  0.020  1.392
 GKN  C9   C8   aromatic  1.388  0.020  1.388
 GKN  C4   C8   aromatic  1.390  0.020  1.390
 GKN  C4   C5   single    1.503  0.020  1.503
 GKN  C5   C6   single    1.525  0.020  1.525
 GKN  C6   C7   single    1.504  0.020  1.504
 GKN  C7   O2   double    1.206  0.020  1.206
 GKN  C7   O1   single    1.330  0.020  1.330
 GKN  C5   H1   single    0.970  0.020  1.090
 GKN  C5   H2   single    0.970  0.020  1.090
 GKN  C6   H3   single    0.970  0.020  1.090
 GKN  C6   H4   single    0.970  0.020  1.090
 GKN  C2   H5   single    0.930  0.020  1.080
 GKN  C12  H6   single    0.930  0.020  1.080
 GKN  C11  H7   single    0.930  0.020  1.080
 GKN  O1   H8   single    0.850  0.020  0.980
 GKN  C8   H9   single    0.930  0.020  1.080
 GKN  C3   H10  single    0.930  0.020  1.080
 GKN  C9   H11  single    0.930  0.020  1.080
 GKN  N    H12  single    0.860  0.020  1.020
 GKN  C19  H13  single    0.930  0.020  1.080
 GKN  C18  H14  single    0.930  0.020  1.080
 GKN  C17  H15  single    0.970  0.020  1.090
 GKN  C17  H16  single    0.970  0.020  1.090
 GKN  C17  H17  single    0.970  0.020  1.090
 GKN  C16  H18  single    0.970  0.020  1.090
 GKN  C16  H19  single    0.970  0.020  1.090
 GKN  C16  H20  single    0.970  0.020  1.090
 GKN  C15  H21  single    0.970  0.020  1.090
 GKN  C15  H22  single    0.970  0.020  1.090
 GKN  C15  H23  single    0.970  0.020  1.090

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
 GKN  C3   C4   C8   117.50  3.000
 GKN  C8   C4   C5   121.36  3.000
 GKN  C3   C4   C5   121.11  3.000
 GKN  H2   C5   H1   106.81  3.000
 GKN  H2   C5   C6   109.71  3.000
 GKN  H1   C5   C6   109.72  3.000
 GKN  H2   C5   C4   109.94  3.000
 GKN  H1   C5   C4   109.73  3.000
 GKN  C6   C5   C4   110.86  3.000
 GKN  H4   C6   H3   105.47  3.000
 GKN  H4   C6   C7   108.43  3.000
 GKN  H3   C6   C7   108.14  3.000
 GKN  H4   C6   C5   110.52  3.000
 GKN  H3   C6   C5   110.47  3.000
 GKN  C7   C6   C5   113.46  3.000
 GKN  H5   C2   C1   119.83  3.000
 GKN  H5   C2   C3   119.41  3.000
 GKN  C1   C2   C3   120.76  3.000
 GKN  H6   C12  C13  120.11  3.000
 GKN  H6   C12  C11  118.26  3.000
 GKN  C13  C12  C11  121.63  3.000
 GKN  H7   C11  C10  119.85  3.000
 GKN  H7   C11  C12  119.38  3.000
 GKN  C10  C11  C12  120.77  3.000
 GKN  C19  C10  C    124.14  3.000
 GKN  C19  C10  C11  118.08  3.000
 GKN  C    C10  C11  117.76  3.000
 GKN  H8   O1   C7   109.99  3.000
 GKN  H9   C8   C9   118.27  3.000
 GKN  H9   C8   C4   119.56  3.000
 GKN  C9   C8   C4   122.17  3.000
 GKN  O2   C7   O1   123.06  3.000
 GKN  O1   C7   C6   111.74  3.000
 GKN  O2   C7   C6   125.20  3.000
 GKN  H10  C3   C2   118.93  3.000
 GKN  H10  C3   C4   119.85  3.000
 GKN  C2   C3   C4   121.22  3.000
 GKN  H11  C9   C1   121.12  3.000
 GKN  H11  C9   C8   119.20  3.000
 GKN  C1   C9   C8   119.67  3.000
 GKN  N    C1   C9   124.46  3.000
 GKN  C9   C1   C2   118.68  3.000
 GKN  N    C1   C2   116.85  3.000
 GKN  H12  N    C    117.15  3.000
 GKN  H12  N    C1   114.19  3.000
 GKN  C    N    C1   128.54  3.000
 GKN  O    C    N    123.39  3.000
 GKN  N    C    C10  115.68  3.000
 GKN  O    C    C10  120.93  3.000
 GKN  H13  C19  C18  117.51  3.000
 GKN  H13  C19  C10  121.66  3.000
 GKN  C18  C19  C10  120.82  3.000
 GKN  H14  C18  C13  120.51  3.000
 GKN  H14  C18  C19  117.98  3.000
 GKN  C13  C18  C19  121.51  3.000
 GKN  C14  C13  C18  122.95  3.000
 GKN  C18  C13  C12  117.18  3.000
 GKN  C14  C13  C12  119.87  3.000
 GKN  C15  C14  C16  108.55  3.000
 GKN  C16  C14  C17  108.19  3.000
 GKN  C15  C14  C17  109.36  3.000
 GKN  C17  C14  C13  109.45  3.000
 GKN  C16  C14  C13  112.42  3.000
 GKN  C15  C14  C13  108.84  3.000
 GKN  H17  C17  H16  107.58  3.000
 GKN  H17  C17  H15  107.90  3.000
 GKN  H16  C17  H15  107.87  3.000
 GKN  H17  C17  C14  112.20  3.000
 GKN  H16  C17  C14  109.92  3.000
 GKN  H15  C17  C14  111.20  3.000
 GKN  H20  C16  H19  107.39  3.000
 GKN  H20  C16  H18  108.03  3.000
 GKN  H19  C16  H18  107.28  3.000
 GKN  H20  C16  C14  112.05  3.000
 GKN  H19  C16  C14  109.44  3.000
 GKN  H18  C16  C14  112.43  3.000
 GKN  H23  C15  H22  107.87  3.000
 GKN  H23  C15  H21  107.79  3.000
 GKN  H22  C15  H21  107.68  3.000
 GKN  H23  C15  C14  111.19  3.000
 GKN  H22  C15  C14  110.22  3.000
 GKN  H21  C15  C14  111.93  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
 GKN  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 GKN  CONST_02  C1   C9   C8   C4     0.00   0.0  0
 GKN  CONST_03  C8   C9   C1   C2     0.00   0.0  0
 GKN  CONST_04  C8   C4   C3   C2     0.00   0.0  0
 GKN  CONST_05  C19  C18  C13  C12    0.00   0.0  0
 GKN  CONST_06  C19  C10  C11  C12    0.00   0.0  0
 GKN  CONST_07  C18  C13  C12  C11    0.00   0.0  0
 GKN  CONST_08  C18  C19  C10  C11    0.00   0.0  0
 GKN  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 GKN  CONST_10  C13  C18  C19  C10    0.00   0.0  0
 GKN  CONST_11  C9   C1   C2   C3     0.00   0.0  0
 GKN  CONST_12  C9   C8   C4   C3     0.00   0.0  0
 GKN  CONST_13  C2   C3   C4   C5   180.00   0.0  0
 GKN  CONST_14  C9   C8   C4   C5   180.00   0.0  0
 GKN  CONST_15  C    C10  C11  C12  180.00   0.0  0
 GKN  CONST_16  C14  C13  C12  C11  180.00   0.0  0
 GKN  CONST_17  N    C1   C9   C8   180.00   0.0  0
 GKN  CONST_18  N    C1   C2   C3   180.00   0.0  0
 GKN  CONST_19  C18  C19  C10  C    180.00   0.0  0
 GKN  CONST_20  C14  C13  C18  C19  180.00   0.0  0
 GKN  CONST_21  H5   C2   C3   C4   180.00   0.0  0
 GKN  CONST_22  H11  C9   C8   C4   180.00   0.0  0
 GKN  CONST_23  H14  C18  C13  C12  180.00   0.0  0
 GKN  CONST_24  H13  C19  C10  C11  180.00   0.0  0
 GKN  CONST_25  H6   C12  C11  C10  180.00   0.0  0
 GKN  CONST_26  H10  C3   C4   C8   180.00   0.0  0
 GKN  CONST_27  H9   C8   C4   C3   180.00   0.0  0
 GKN  CONST_28  H7   C11  C10  C19  180.00   0.0  0
 GKN  CONST_29  C1   N    C    C10  180.00   0.0  0
 GKN  CONST_32  H12  N    C1   C2     0.00   0.0  0
 GKN  CONST_33  O    C    N    C1     0.00   0.0  0
 GKN  CONST_34  H8   O1   C7   C6   180.00   0.0  0
 GKN  Var_01    C3   C4   C5   C6   -89.19  30.0  2
 GKN  Var_02    C15  C14  C13  C12  -63.70  30.0  2
 GKN  Var_03    O    C    C10  C11   18.29  30.0  2
 GKN  Var_04    C7   C6   C5   C4   179.14  30.0  3
 GKN  Var_05    H21  C15  C14  C13   58.79  30.0  3
 GKN  Var_06    H18  C16  C14  C13   61.97  30.0  3
 GKN  Var_07    H15  C17  C14  C13   59.57  30.0  3
 GKN  Var_08    O2   C7   C6   C5     2.20  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
 GKN  plan-1  C4   0.020
 GKN  plan-1  C5   0.020
 GKN  plan-1  C2   0.020
 GKN  plan-1  C8   0.020
 GKN  plan-1  C3   0.020
 GKN  plan-1  C9   0.020
 GKN  plan-1  C1   0.020
 GKN  plan-1  N    0.020
 GKN  plan-1  H5   0.020
 GKN  plan-1  H9   0.020
 GKN  plan-1  H10  0.020
 GKN  plan-1  H11  0.020
 GKN  plan-2  C12  0.020
 GKN  plan-2  C11  0.020
 GKN  plan-2  C10  0.020
 GKN  plan-2  C    0.020
 GKN  plan-2  C19  0.020
 GKN  plan-2  C18  0.020
 GKN  plan-2  C13  0.020
 GKN  plan-2  C14  0.020
 GKN  plan-2  H7   0.020
 GKN  plan-2  H13  0.020
 GKN  plan-2  H14  0.020
 GKN  plan-2  H6   0.020
 GKN  plan-3  C10  0.020
 GKN  plan-3  C1   0.020
 GKN  plan-3  N    0.020
 GKN  plan-3  C    0.020
 GKN  plan-3  O    0.020
 GKN  plan-3  H12  0.020
 GKN  plan-4  C6   0.020
 GKN  plan-4  O1   0.020
 GKN  plan-4  O2   0.020
 GKN  plan-4  C7   0.020
 GKN  plan-4  H8   0.020

