# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 19:18:27 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-(2-aminoethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(cc1)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
 VU4  VU4  "4-(2-aminoethyl)benzoic acid"  ligand  22  12  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VU4
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
 VU4  CH   C  C      0   0.389  -7.6590  13.1883  -23.2678
 VU4  OH   O  O      0  -0.590  -8.8781  13.2609  -23.0174
 VU4  C01  C  CR6    0  -0.114  -6.9050  14.5104  -23.3722
 VU4  C02  C  CR16   0  -0.276  -7.5695  15.7272  -23.2374
 VU4  C03  C  CR16   0  -0.294  -6.8889  16.9310  -23.3427
 VU4  C04  C  CR6    0   0.112  -5.5166  16.9610  -23.5832
 VU4  C05  C  CR16   0  -0.297  -4.8499  15.7447  -23.7103
 VU4  C06  C  CR16   0  -0.276  -5.5325  14.5406  -23.6087
 VU4  C07  C  CH2    0  -0.510  -4.7920  18.2639  -23.7623
 VU4  C08  C  CH2    0  -0.267  -4.8594  18.7463  -25.2109
 VU4  N01  N  NH2    0  -0.796  -4.1515  20.0066  -25.3679
 VU4  H2   H  HCR6   0   0.235  -8.6346  15.7314  -23.0464
 VU4  H3   H  HCR6   0   0.235  -7.4317  17.8639  -23.2342
 VU4  H4   H  HCR6   0   0.235  -3.7807  15.7409  -23.8931
 VU4  H5   H  HCR6   0   0.235  -4.9906  13.6097  -23.7137
 VU4  H6   H  HCH2   0   0.236  -3.7437  18.1592  -23.4733
 VU4  H7   H  HCH2   0   0.234  -5.2288  19.0269  -23.1108
 VU4  H8   H  HCH2   0   0.196  -5.9137  18.7878  -25.5197
 VU4  H9   H  HCH2   0   0.219  -4.3817  18.0007  -25.8518
 VU4  H10  H  HNH2   0   0.345  -4.1549  20.2753  -26.3436
 VU4  H11  H  HNH2   0   0.338  -4.6580  20.7376  -24.8829
 VU4  O1   O  OC    -1  -0.589  -6.9912  12.1514  -23.4470

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
 VU4  N01  C08  single    1.454  0.020  1.454
 VU4  C08  C07  single    1.528  0.020  1.528
 VU4  C07  C04  single    1.501  0.020  1.501
 VU4  C05  C04  aromatic  1.393  0.020  1.393
 VU4  C05  C06  aromatic  1.388  0.020  1.388
 VU4  C04  C03  aromatic  1.394  0.020  1.394
 VU4  C06  C01  aromatic  1.393  0.020  1.393
 VU4  C03  C02  aromatic  1.387  0.020  1.387
 VU4  C01  C02  aromatic  1.393  0.020  1.393
 VU4  C01  CH   single    1.525  0.020  1.525
 VU4  CH   OH   deloc     1.247  0.020  1.247
 VU4  C02  H2   single    0.930  0.020  1.080
 VU4  C03  H3   single    0.930  0.020  1.080
 VU4  C05  H4   single    0.930  0.020  1.080
 VU4  C06  H5   single    0.930  0.020  1.080
 VU4  C07  H6   single    0.970  0.020  1.090
 VU4  C07  H7   single    0.970  0.020  1.090
 VU4  C08  H8   single    0.970  0.020  1.090
 VU4  C08  H9   single    0.970  0.020  1.090
 VU4  N01  H10  single    0.890  0.020  1.040
 VU4  N01  H11  single    0.890  0.020  1.040
 VU4  CH   O1   deloc     1.246  0.020  1.246

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
 VU4  O1   CH   C01  116.51  3.000
 VU4  O1   CH   OH   126.96  3.000
 VU4  C01  CH   OH   116.53  3.000
 VU4  C06  C01  C02  117.87  3.000
 VU4  C02  C01  CH   120.98  3.000
 VU4  C06  C01  CH   121.16  3.000
 VU4  H2   C02  C03  119.55  3.000
 VU4  H2   C02  C01  119.34  3.000
 VU4  C03  C02  C01  121.12  3.000
 VU4  H3   C03  C04  119.44  3.000
 VU4  H3   C03  C02  119.56  3.000
 VU4  C04  C03  C02  121.00  3.000
 VU4  C07  C04  C05  121.05  3.000
 VU4  C05  C04  C03  117.92  3.000
 VU4  C07  C04  C03  120.96  3.000
 VU4  H4   C05  C06  119.61  3.000
 VU4  H4   C05  C04  119.36  3.000
 VU4  C06  C05  C04  121.03  3.000
 VU4  H5   C06  C05  119.53  3.000
 VU4  H5   C06  C01  119.42  3.000
 VU4  C05  C06  C01  121.05  3.000
 VU4  H7   C07  H6   107.00  3.000
 VU4  H7   C07  C08  109.06  3.000
 VU4  H6   C07  C08  108.86  3.000
 VU4  H7   C07  C04  109.97  3.000
 VU4  H6   C07  C04  110.39  3.000
 VU4  C08  C07  C04  111.45  3.000
 VU4  H9   C08  H8   106.27  3.000
 VU4  H9   C08  N01  108.37  3.000
 VU4  H8   C08  N01  113.82  3.000
 VU4  H9   C08  C07  108.73  3.000
 VU4  H8   C08  C07  108.69  3.000
 VU4  N01  C08  C07  110.76  3.000
 VU4  H11  N01  H10  105.57  3.000
 VU4  H11  N01  C08  109.29  3.000
 VU4  H10  N01  C08  109.43  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
 VU4  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 VU4  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 VU4  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 VU4  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 VU4  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 VU4  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 VU4  CONST_07  C05  C06  C01  CH    180.00   0.0  0
 VU4  CONST_08  C03  C02  C01  CH    180.00   0.0  0
 VU4  CONST_09  C07  C04  C03  C02   180.00   0.0  0
 VU4  CONST_10  C07  C04  C05  C06   180.00   0.0  0
 VU4  CONST_11  H4   C05  C06  C01   180.00   0.0  0
 VU4  CONST_12  H3   C03  C02  C01   180.00   0.0  0
 VU4  CONST_13  H5   C06  C01  C02   180.00   0.0  0
 VU4  CONST_14  H4   C05  C04  C03   180.00   0.0  0
 VU4  CONST_15  H5   C06  C05  C04   180.00   0.0  0
 VU4  CONST_16  H2   C02  C03  C04   180.00   0.0  0
 VU4  CONST_17  H3   C03  C04  C05   180.00   0.0  0
 VU4  CONST_18  H2   C02  C01  C06   180.00   0.0  0
 VU4  Var_01    C06  C01  CH   OH    178.06  30.0  3
 VU4  Var_02    C02  C01  CH   OH     -2.13  30.0  3
 VU4  Var_03    O1   CH   C01  C02   177.62  30.0  2
 VU4  Var_04    C08  C07  C04  C03   -85.61  30.0  2
 VU4  Var_05    C08  C07  C04  C05    91.56  30.0  2
 VU4  Var_06    O1   CH   C01  C06    -2.20  30.0  2
 VU4  Var_07    H6   C07  C04  C03   153.29  30.0  2
 VU4  Var_08    H7   C07  C04  C03    35.46  30.0  2
 VU4  Var_09    H6   C07  C04  C05   -29.55  30.0  2
 VU4  Var_10    H7   C07  C04  C05  -147.38  30.0  2
 VU4  Var_11    N01  C08  C07  C04  -179.89  30.0  2
 VU4  Var_12    H8   C08  C07  C04    54.36  30.0  2
 VU4  Var_13    H9   C08  C07  C04   -60.92  30.0  2
 VU4  Var_14    H10  N01  C08  C07   176.18  30.0  3
 VU4  Var_15    H11  N01  C08  C07   -68.66  30.0  3
 VU4  Var_16    H6   C07  C08  N01   -57.90  30.0  3
 VU4  Var_17    H7   C07  C08  N01    58.51  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
 VU4  plan-1  CH   0.020
 VU4  plan-1  C01  0.020
 VU4  plan-1  C02  0.020
 VU4  plan-1  C03  0.020
 VU4  plan-1  C04  0.020
 VU4  plan-1  C05  0.020
 VU4  plan-1  C06  0.020
 VU4  plan-1  C07  0.020
 VU4  plan-1  H2   0.020
 VU4  plan-1  H3   0.020
 VU4  plan-1  H4   0.020
 VU4  plan-1  H5   0.020
 VU4  plan-2  CH   0.020
 VU4  plan-2  OH   0.020
 VU4  plan-2  C01  0.020
 VU4  plan-2  O1   0.020

