# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:44:58 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 3-[4-(2-acetamidoethyl)phenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O
#
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
 CVF  CVF  '3-[4-(2-acetamidoethyl)phenyl]benzoic acid'  ligand  37  21  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CVF
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
 CVF  N    N  NH1    0  -0.635   5.6229   0.1806  -0.2580
 CVF  C    C  CH3    0  -0.776   7.9927   0.4360   0.1275
 CVF  O    O  OC    -1  -0.593  -6.7759   0.8015  -0.3649
 CVF  C1   C  C      0   0.521   6.6013   0.1970   0.6588
 CVF  C10  C  CR6    0   0.112  -2.2420  -0.6777   0.1354
 CVF  C11  C  CR16   0  -0.323  -2.6657  -1.7548   0.9159
 CVF  C12  C  CR16   0  -0.230  -4.0133  -1.9342   1.1915
 CVF  C13  C  CR16   0  -0.306  -4.9561  -1.0453   0.6945
 CVF  C14  C  CR6    0  -0.080  -4.5585   0.0387  -0.0835
 CVF  C15  C  C      0   0.400  -5.5820   1.0213  -0.6435
 CVF  C16  C  CR16   0  -0.364  -3.2045   0.2069  -0.3516
 CVF  C2   C  CH2    0  -0.229   4.2317  -0.0260   0.0824
 CVF  C3   C  CH2    0  -0.564   3.3596   0.1047  -1.1626
 CVF  C4   C  C      0   0.114   1.9078  -0.0973  -0.8356
 CVF  C5   C  C1     0  -0.287   1.3709  -1.3772  -0.7199
 CVF  C6   C  C1     0  -0.298   0.0364  -1.5667  -0.3973
 CVF  C7   C  C1     0  -0.294   1.0659   0.9872  -0.6078
 CVF  C8   C  C1     0  -0.298  -0.2695   0.8015  -0.2854
 CVF  C9   C  C      0   0.077  -0.8122  -0.4798  -0.1784
 CVF  O1   O  O      0  -0.592  -5.1340   1.9589  -1.3311
 CVF  O2   O  O      0  -0.512   6.3823   0.0347   1.8533
 CVF  H3   H  HNH1   0   0.403   5.8616   0.3111  -1.2272
 CVF  H2   H  HCH3   0   0.247   8.0404   0.5101  -0.9575
 CVF  H1   H  HCH3   0   0.265   8.3876   1.3587   0.5534
 CVF  H    H  HCH3   0   0.264   8.6479  -0.3740   0.4472
 CVF  H12  H  HCR6   0   0.249  -1.9412  -2.4474   1.3267
 CVF  H13  H  HCR6   0   0.250  -4.3268  -2.7718   1.8020
 CVF  H14  H  HCR6   0   0.244  -6.0059  -1.1919   0.9111
 CVF  H15  H  HCR6   0   0.240  -2.9021   1.0412  -0.9719
 CVF  H4   H  HCH2   0   0.238   4.0929  -1.0155   0.5273
 CVF  H5   H  HCH2   0   0.240   3.9179   0.7056   0.8316
 CVF  H7   H  HCH2   0   0.258   3.5054   1.0943  -1.6025
 CVF  H6   H  HCH2   0   0.258   3.6799  -0.6284  -1.9080
 CVF  H8   H  H      0   0.249   2.0003  -2.2414  -0.8990
 CVF  H9   H  H      0   0.251  -0.3526  -2.5759  -0.3412
 CVF  H10  H  H      0   0.249   1.4578   1.9948  -0.6857
 CVF  H11  H  H      0   0.252  -0.8925   1.6687  -0.1039

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
 CVF  C2   C3   single    1.526  0.020  1.526
 CVF  C2   N    single    1.447  0.020  1.447
 CVF  C3   C4   single    1.502  0.020  1.502
 CVF  C4   C7   aromatic  1.392  0.020  1.392
 CVF  C4   C5   aromatic  1.393  0.020  1.393
 CVF  N    C1   single    1.341  0.020  1.341
 CVF  C7   C8   aromatic  1.386  0.020  1.386
 CVF  C5   C6   aromatic  1.386  0.020  1.386
 CVF  O2   C1   double    1.225  0.020  1.225
 CVF  C8   C9   aromatic  1.396  0.020  1.396
 CVF  C1   C    single    1.508  0.020  1.508
 CVF  C6   C9   aromatic  1.396  0.020  1.396
 CVF  O1   C15  deloc     1.246  0.020  1.246
 CVF  C9   C10  single    1.477  0.020  1.477
 CVF  C16  C10  aromatic  1.395  0.020  1.395
 CVF  C16  C14  aromatic  1.390  0.020  1.390
 CVF  C10  C11  aromatic  1.396  0.020  1.396
 CVF  C15  C14  single    1.525  0.020  1.525
 CVF  C15  O    deloc     1.246  0.020  1.246
 CVF  C14  C13  aromatic  1.392  0.020  1.392
 CVF  C11  C12  aromatic  1.387  0.020  1.387
 CVF  C13  C12  aromatic  1.388  0.020  1.388
 CVF  N    H3   single    0.860  0.020  1.020
 CVF  C    H2   single    0.970  0.020  1.090
 CVF  C    H1   single    0.970  0.020  1.090
 CVF  C    H    single    0.970  0.020  1.090
 CVF  C11  H12  single    0.930  0.020  1.080
 CVF  C12  H13  single    0.930  0.020  1.080
 CVF  C13  H14  single    0.930  0.020  1.080
 CVF  C16  H15  single    0.930  0.020  1.080
 CVF  C2   H4   single    0.970  0.020  1.090
 CVF  C2   H5   single    0.970  0.020  1.090
 CVF  C3   H7   single    0.970  0.020  1.090
 CVF  C3   H6   single    0.970  0.020  1.090
 CVF  C5   H8   single    0.930  0.020  1.080
 CVF  C6   H9   single    0.930  0.020  1.080
 CVF  C7   H10  single    0.930  0.020  1.080
 CVF  C8   H11  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
 CVF  H3   N    C2   118.23  3.000
 CVF  H3   N    C1   118.93  3.000
 CVF  C2   N    C1   122.84  3.000
 CVF  H    C    H1   107.26  3.000
 CVF  H    C    H2   108.46  3.000
 CVF  H1   C    H2   108.42  3.000
 CVF  H    C    C1   109.48  3.000
 CVF  H1   C    C1   109.30  3.000
 CVF  H2   C    C1   113.72  3.000
 CVF  O2   C1   C    121.96  3.000
 CVF  C    C1   N    115.73  3.000
 CVF  O2   C1   N    122.31  3.000
 CVF  C9   C10  C16  120.58  3.000
 CVF  C16  C10  C11  118.36  3.000
 CVF  C9   C10  C11  121.06  3.000
 CVF  H12  C11  C12  119.46  3.000
 CVF  H12  C11  C10  120.15  3.000
 CVF  C12  C11  C10  120.38  3.000
 CVF  H13  C12  C13  120.05  3.000
 CVF  H13  C12  C11  119.56  3.000
 CVF  C13  C12  C11  120.39  3.000
 CVF  H14  C13  C14  119.64  3.000
 CVF  H14  C13  C12  120.04  3.000
 CVF  C14  C13  C12  120.32  3.000
 CVF  C16  C14  C15  120.31  3.000
 CVF  C15  C14  C13  121.00  3.000
 CVF  C16  C14  C13  118.69  3.000
 CVF  O1   C15  C14  116.49  3.000
 CVF  C14  C15  O    116.57  3.000
 CVF  O1   C15  O    126.94  3.000
 CVF  H15  C16  C14  118.40  3.000
 CVF  H15  C16  C10  119.74  3.000
 CVF  C14  C16  C10  121.86  3.000
 CVF  H5   C2   H4   106.88  3.000
 CVF  H5   C2   C3   109.75  3.000
 CVF  H4   C2   C3   109.69  3.000
 CVF  H5   C2   N    109.98  3.000
 CVF  H4   C2   N    110.29  3.000
 CVF  C3   C2   N    110.20  3.000
 CVF  H6   C3   H7   107.07  3.000
 CVF  H6   C3   C4   109.96  3.000
 CVF  H7   C3   C4   109.78  3.000
 CVF  H6   C3   C2   109.36  3.000
 CVF  H7   C3   C2   109.26  3.000
 CVF  C4   C3   C2   111.31  3.000
 CVF  C7   C4   C5   117.99  3.000
 CVF  C5   C4   C3   120.96  3.000
 CVF  C7   C4   C3   121.04  3.000
 CVF  H8   C5   C6   119.25  3.000
 CVF  H8   C5   C4   119.67  3.000
 CVF  C6   C5   C4   121.07  3.000
 CVF  H9   C6   C9   119.93  3.000
 CVF  H9   C6   C5   119.03  3.000
 CVF  C9   C6   C5   121.02  3.000
 CVF  H10  C7   C8   119.31  3.000
 CVF  H10  C7   C4   119.60  3.000
 CVF  C8   C7   C4   121.09  3.000
 CVF  H11  C8   C9   119.90  3.000
 CVF  H11  C8   C7   119.06  3.000
 CVF  C9   C8   C7   121.03  3.000
 CVF  C8   C9   C6   117.80  3.000
 CVF  C6   C9   C10  121.15  3.000
 CVF  C8   C9   C10  121.05  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
 CVF  CONST_01  C7   C8   C9   C10   180.00   0.0  0
 CVF  CONST_02  C5   C6   C9   C10   180.00   0.0  0
 CVF  CONST_03  C13  C14  C16  C10     0.00   0.0  0
 CVF  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 CVF  CONST_07  C14  C16  C10  C11     0.00   0.0  0
 CVF  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 CVF  CONST_09  C9   C10  C11  C12   180.00   0.0  0
 CVF  CONST_10  C16  C10  C11  C12     0.00   0.0  0
 CVF  CONST_11  C16  C14  C13  C12     0.00   0.0  0
 CVF  CONST_12  C9   C10  C16  C14   180.00   0.0  0
 CVF  CONST_15  C9   C8   C7   C4      0.00   0.0  0
 CVF  CONST_16  C9   C6   C5   C4      0.00   0.0  0
 CVF  CONST_17  C8   C7   C4   C5      0.00   0.0  0
 CVF  CONST_18  C8   C9   C6   C5      0.00   0.0  0
 CVF  CONST_19  C7   C4   C5   C6      0.00   0.0  0
 CVF  CONST_20  C7   C8   C9   C6      0.00   0.0  0
 CVF  CONST_21  C15  C14  C16  C10   180.00   0.0  0
 CVF  CONST_22  C15  C14  C13  C12   180.00   0.0  0
 CVF  CONST_23  C8   C7   C4   C3    180.00   0.0  0
 CVF  CONST_24  C6   C5   C4   C3    180.00   0.0  0
 CVF  CONST_25  H11  C8   C9   C10     0.00   0.0  0
 CVF  CONST_26  H9   C6   C9   C10     0.00   0.0  0
 CVF  CONST_27  H13  C12  C11  C10   180.00   0.0  0
 CVF  CONST_28  H15  C16  C10  C11   180.00   0.0  0
 CVF  CONST_29  H14  C13  C12  C11   180.00   0.0  0
 CVF  CONST_30  H12  C11  C12  C13   180.00   0.0  0
 CVF  CONST_31  H10  C7   C4   C5    180.00   0.0  0
 CVF  CONST_32  H8   C5   C4   C7    180.00   0.0  0
 CVF  CONST_33  C2   N    C1   C     180.00   0.0  0
 CVF  CONST_34  O2   C1   N    C2      0.00   0.0  0
 CVF  CONST_35  H3   N    C1   C       0.00   0.0  0
 CVF  Var_01    C16  C14  C15  O     179.70  30.0  2
 CVF  Var_02    C7   C4   C3   C2     96.59  30.0  2
 CVF  Var_03    C4   C3   C2   N    -179.66  30.0  3
 CVF  Var_04    C3   C2   N    C1    176.14  30.0  1
 CVF  Var_05    H2   C    C1   N      -3.37  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
 CVF  plan-1  C10  0.020
 CVF  plan-1  C11  0.020
 CVF  plan-1  C12  0.020
 CVF  plan-1  C13  0.020
 CVF  plan-1  C14  0.020
 CVF  plan-1  C15  0.020
 CVF  plan-1  C16  0.020
 CVF  plan-1  C9   0.020
 CVF  plan-1  H12  0.020
 CVF  plan-1  H13  0.020
 CVF  plan-1  H14  0.020
 CVF  plan-1  H15  0.020
 CVF  plan-2  C10  0.020
 CVF  plan-2  C3   0.020
 CVF  plan-2  C4   0.020
 CVF  plan-2  C5   0.020
 CVF  plan-2  C6   0.020
 CVF  plan-2  C7   0.020
 CVF  plan-2  C8   0.020
 CVF  plan-2  C9   0.020
 CVF  plan-2  H8   0.020
 CVF  plan-2  H9   0.020
 CVF  plan-2  H10  0.020
 CVF  plan-2  H11  0.020
 CVF  plan-3  N    0.020
 CVF  plan-3  C    0.020
 CVF  plan-3  C1   0.020
 CVF  plan-3  C2   0.020
 CVF  plan-3  O2   0.020
 CVF  plan-3  H3   0.020
 CVF  plan-4  O    0.020
 CVF  plan-4  C14  0.020
 CVF  plan-4  C15  0.020
 CVF  plan-4  O1   0.020

