# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 06:56:35 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-[3-(aminomethyl)phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(CC(O)=O)c1
#
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
 V8N  V8N  "2-[3-(aminomethyl)phenyl]ethanoic acid"  peptide  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 OK
;

data_comp_V8N
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
 V8N  O2   O  O      0  -0.592   6.1285  -11.5059  3.2662
 V8N  C19  C  C      0   0.416   5.4954  -11.4321  2.1987
 V8N  C20  C  CH2    0  -0.690   6.2821  -11.6479  0.8749
 V8N  C21  C  CR6    0   0.196   7.7702  -11.5653  1.0014
 V8N  C22  C  CR16   0  -0.344   8.5145  -12.6552  1.4421
 V8N  C23  C  CR6    0   0.121   9.8999  -12.5989  1.5716
 V8N  C24  C  CH2    0  -0.355  10.6704  -13.8026  2.0512
 V8N  C31  C  CR16   0  -0.337  10.5531  -11.4107  1.2601
 V8N  C32  C  CR16   0  -0.226   9.8292  -10.3091  0.8206
 V8N  C33  C  CR16   0  -0.331   8.4504  -10.3874  0.6921
 V8N  N8   N  NH2    0  -0.788  10.1892  -14.2518  3.3504
 V8N  H2   H  HCH2   0   0.241   5.9985  -12.6347  0.4926
 V8N  H3   H  HCH2   0   0.232   5.9258  -10.9285  0.1334
 V8N  H4   H  HCR6   0   0.226   8.0021  -13.5802  1.6832
 V8N  H5   H  HCH2   0   0.231  10.5280  -14.6244  1.3437
 V8N  H6   H  HCH2   0   0.210  11.7428  -13.5662  2.0327
 V8N  H7   H  HCR6   0   0.238  11.6307  -11.3460  1.3585
 V8N  H8   H  HCR6   0   0.242  10.3431   -9.3872  0.5779
 V8N  H9   H  HCR6   0   0.236   7.8935   -9.5244  0.3445
 V8N  H10  H  HNH2   0   0.348  10.6850  -15.0923  3.6193
 V8N  H11  H  HNH2   0   0.339  10.4176  -13.5573  4.0510
 V8N  OXT  O  OC    -1  -0.614   4.2740  -11.2293  2.0567

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
 V8N  O2   C19  deloc     1.243  0.020  1.243
 V8N  C19  C20  single    1.555  0.020  1.555
 V8N  C20  C21  single    1.496  0.020  1.496
 V8N  C21  C22  aromatic  1.391  0.020  1.391
 V8N  C21  C33  aromatic  1.395  0.020  1.395
 V8N  C22  C23  aromatic  1.393  0.020  1.393
 V8N  C23  C24  single    1.508  0.020  1.508
 V8N  C23  C31  aromatic  1.391  0.020  1.391
 V8N  C24  N8   single    1.456  0.020  1.456
 V8N  C31  C32  aromatic  1.390  0.020  1.390
 V8N  C32  C33  aromatic  1.387  0.020  1.387
 V8N  C20  H2   single    0.970  0.020  1.090
 V8N  C20  H3   single    0.970  0.020  1.090
 V8N  C22  H4   single    0.930  0.020  1.080
 V8N  C24  H5   single    0.970  0.020  1.090
 V8N  C24  H6   single    0.970  0.020  1.090
 V8N  C31  H7   single    0.930  0.020  1.080
 V8N  C32  H8   single    0.930  0.020  1.080
 V8N  C33  H9   single    0.930  0.020  1.080
 V8N  N8   H10  single    0.890  0.020  1.040
 V8N  N8   H11  single    0.890  0.020  1.040
 V8N  C19  OXT  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
 V8N  OXT  C19  C20  114.92  3.000
 V8N  OXT  C19  O2   127.35  3.000
 V8N  C20  C19  O2   117.71  3.000
 V8N  H3   C20  H2   105.77  3.000
 V8N  H3   C20  C21  110.21  3.000
 V8N  H2   C20  C21  109.68  3.000
 V8N  H3   C20  C19  108.74  3.000
 V8N  H2   C20  C19  106.92  3.000
 V8N  C21  C20  C19  115.07  3.000
 V8N  C33  C21  C22  118.08  3.000
 V8N  C33  C21  C20  120.87  3.000
 V8N  C22  C21  C20  121.05  3.000
 V8N  H4   C22  C23  118.93  3.000
 V8N  H4   C22  C21  119.06  3.000
 V8N  C23  C22  C21  122.01  3.000
 V8N  C31  C23  C24  120.88  3.000
 V8N  C31  C23  C22  118.74  3.000
 V8N  C24  C23  C22  120.39  3.000
 V8N  H6   C24  H5   106.14  3.000
 V8N  H6   C24  N8   113.83  3.000
 V8N  H5   C24  N8   107.60  3.000
 V8N  H6   C24  C23  108.77  3.000
 V8N  H5   C24  C23  109.13  3.000
 V8N  N8   C24  C23  111.17  3.000
 V8N  H7   C31  C32  119.95  3.000
 V8N  H7   C31  C23  119.83  3.000
 V8N  C32  C31  C23  120.22  3.000
 V8N  H8   C32  C33  119.94  3.000
 V8N  H8   C32  C31  119.90  3.000
 V8N  C33  C32  C31  120.16  3.000
 V8N  H9   C33  C32  119.69  3.000
 V8N  H9   C33  C21  119.52  3.000
 V8N  C32  C33  C21  120.79  3.000
 V8N  H11  N8   H10  105.97  3.000
 V8N  H11  N8   C24  109.34  3.000
 V8N  H10  N8   C24  109.34  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
 V8N  CONST_01  C31  C23  C22  C21     0.00   0.0  0
 V8N  CONST_02  C31  C32  C33  C21     0.00   0.0  0
 V8N  CONST_03  C32  C33  C21  C22     0.00   0.0  0
 V8N  CONST_04  C32  C31  C23  C22     0.00   0.0  0
 V8N  CONST_05  C33  C21  C22  C23     0.00   0.0  0
 V8N  CONST_06  C33  C32  C31  C23     0.00   0.0  0
 V8N  CONST_07  C23  C22  C21  C20   180.00   0.0  0
 V8N  CONST_08  C32  C33  C21  C20   180.00   0.0  0
 V8N  CONST_09  C24  C23  C22  C21   180.00   0.0  0
 V8N  CONST_10  C32  C31  C23  C24   180.00   0.0  0
 V8N  CONST_11  H8   C32  C33  C21   180.00   0.0  0
 V8N  CONST_12  H9   C33  C21  C22   180.00   0.0  0
 V8N  CONST_13  H7   C31  C23  C22   180.00   0.0  0
 V8N  CONST_14  H8   C32  C31  C23   180.00   0.0  0
 V8N  CONST_15  H4   C22  C23  C31   180.00   0.0  0
 V8N  CONST_16  H9   C33  C32  C31   180.00   0.0  0
 V8N  CONST_17  H4   C22  C21  C33   180.00   0.0  0
 V8N  CONST_18  H7   C31  C32  C33   180.00   0.0  0
 V8N  Var_01    C22  C21  C20  C19    81.94  30.0  2
 V8N  Var_02    C33  C21  C20  C19   -97.46  30.0  2
 V8N  Var_03    N8   C24  C23  C22   -56.77  30.0  2
 V8N  Var_04    N8   C24  C23  C31   122.75  30.0  2
 V8N  Var_05    H2   C20  C21  C22   -38.63  30.0  2
 V8N  Var_06    H3   C20  C21  C22  -154.68  30.0  2
 V8N  Var_07    H5   C24  C23  C22    61.75  30.0  2
 V8N  Var_08    H6   C24  C23  C22   177.13  30.0  2
 V8N  Var_09    H5   C24  C23  C31  -118.73  30.0  2
 V8N  Var_10    H6   C24  C23  C31    -3.36  30.0  2
 V8N  Var_11    H2   C20  C21  C33   141.97  30.0  2
 V8N  Var_12    H3   C20  C21  C33    25.92  30.0  2
 V8N  Var_13    C21  C20  C19  O2    -15.42  30.0  3
 V8N  Var_14    OXT  C19  C20  C21   166.03  30.0  2
 V8N  Var_15    H10  N8   C24  C23   176.54  30.0  3
 V8N  Var_16    H11  N8   C24  C23   -67.85  30.0  3
 V8N  Var_17    H2   C20  C19  O2    106.65  30.0  3
 V8N  Var_18    H3   C20  C19  O2   -139.58  30.0  3
 V8N  Var_19    OXT  C19  C20  H2    -71.90  30.0  2
 V8N  Var_20    OXT  C19  C20  H3     41.88  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
 V8N  plan-1  C20  0.020
 V8N  plan-1  C21  0.020
 V8N  plan-1  C22  0.020
 V8N  plan-1  C23  0.020
 V8N  plan-1  C24  0.020
 V8N  plan-1  C31  0.020
 V8N  plan-1  C32  0.020
 V8N  plan-1  C33  0.020
 V8N  plan-1  H4   0.020
 V8N  plan-1  H7   0.020
 V8N  plan-1  H8   0.020
 V8N  plan-1  H9   0.020
 V8N  plan-2  O2   0.020
 V8N  plan-2  C19  0.020
 V8N  plan-2  C20  0.020
 V8N  plan-2  OXT  0.020

