# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 11:11:07 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@](O)(CCc1ccccc1)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
 22P  22P  '(2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid'  ligand  30  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_22P
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
 22P  O5    O  OH1   0  -0.661  -2.0551   1.3509   0.9879
 22P  O6    O  O     0  -0.433  -2.8027  -1.0860   1.5420
 22P  N9    N  NH2   0  -0.802  -4.0640   0.7592  -1.0171
 22P  C20   C  CT    0   0.081  -1.8304   0.4438  -0.0640
 22P  C21   C  CH2   0  -0.274  -2.6440   0.8453  -1.3000
 22P  C22   C  CH2   0  -0.447  -0.3388   0.3545  -0.4162
 22P  C23   C  CR6   0   0.136   2.0125  -0.0014   0.3542
 22P  C24   C  CR16  0  -0.312   2.7905   1.1397   0.5350
 22P  C25   C  CR16  0  -0.240   4.1167   1.1713   0.1233
 22P  C26   C  CR16  0  -0.274   4.6858   0.0575  -0.4801
 22P  C27   C  CR16  0  -0.240   3.9197  -1.0863  -0.6667
 22P  C28   C  CR16  0  -0.308   2.5948  -1.1127  -0.2524
 22P  C29   C  C     0   0.546  -2.3454  -0.8956   0.4464
 22P  C52   C  CH2   0  -0.517   0.5651  -0.0181   0.7606
 22P  HO5   H  HOH1  0   0.454  -1.7060   2.2065   0.7143
 22P  HN9   H  HNH2  0   0.344  -4.3212   1.4715  -0.3460
 22P  HN9A  H  HNH2  0   0.357  -4.5894   0.9641  -1.8566
 22P  H21   H  HCH2  0   0.236  -2.4087   0.1736  -2.1267
 22P  H21A  H  HCH2  0   0.217  -2.3038   1.8459  -1.6079
 22P  H22   H  HCH2  0   0.250  -0.1956  -0.3575  -1.2315
 22P  H22A  H  HCH2  0   0.251  -0.0327   1.3299  -0.8095
 22P  H24   H  HCR6  0   0.246   2.3544   2.0132   1.0061
 22P  H25   H  HCR6  0   0.253   4.7072   2.0658   0.2770
 22P  H26   H  HCR6  0   0.253   5.7197   0.0798  -0.7997
 22P  H27   H  HCR6  0   0.253   4.3550  -1.9608  -1.1331
 22P  H28   H  HCR6  0   0.245   2.0044  -2.0104  -0.3997
 22P  OXT   O  OH1   0  -0.594  -2.2069  -1.8479  -0.4666
 22P  H52   H  HCH2  0   0.248   0.4056   0.6821   1.5821
 22P  H52A  H  HCH2  0   0.249   0.3048  -1.0124   1.1350
 22P  HXT   H  HOH1  0   0.483  -2.5395  -2.6896  -0.1207

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
 22P  O5   C20   single    1.407  0.020  1.407
 22P  O5   HO5   single    0.850  0.020  0.980
 22P  O6   C29   double    1.202  0.020  1.202
 22P  N9   C21   single    1.450  0.020  1.450
 22P  N9   HN9   single    0.890  0.020  1.040
 22P  N9   HN9A  single    0.890  0.020  1.040
 22P  C20  C21   single    1.533  0.020  1.533
 22P  C20  C22   single    1.535  0.020  1.535
 22P  C20  C29   single    1.523  0.020  1.523
 22P  C21  H21   single    0.970  0.020  1.090
 22P  C21  H21A  single    0.970  0.020  1.090
 22P  C22  C52   single    1.530  0.020  1.530
 22P  C22  H22   single    0.970  0.020  1.090
 22P  C22  H22A  single    0.970  0.020  1.090
 22P  C23  C24   aromatic  1.393  0.020  1.393
 22P  C23  C28   aromatic  1.394  0.020  1.394
 22P  C23  C52   single    1.504  0.020  1.504
 22P  C24  C25   aromatic  1.389  0.020  1.389
 22P  C24  H24   single    0.930  0.020  1.080
 22P  C25  C26   aromatic  1.389  0.020  1.389
 22P  C25  H25   single    0.930  0.020  1.080
 22P  C26  C27   aromatic  1.389  0.020  1.389
 22P  C26  H26   single    0.930  0.020  1.080
 22P  C27  C28   aromatic  1.388  0.020  1.388
 22P  C27  H27   single    0.930  0.020  1.080
 22P  C28  H28   single    0.930  0.020  1.080
 22P  C29  OXT   single    1.326  0.020  1.326
 22P  C52  H52   single    0.970  0.020  1.090
 22P  C52  H52A  single    0.970  0.020  1.090
 22P  OXT  HXT   single    0.850  0.020  0.980

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
 22P  HO5   O5   C20  107.59  3.000
 22P  HN9A  N9   HN9  106.01  3.000
 22P  HN9A  N9   C21  109.56  3.000
 22P  HN9   N9   C21  109.66  3.000
 22P  C29   C20  C22  110.75  3.000
 22P  C29   C20  C21  108.72  3.000
 22P  C22   C20  C21  110.23  3.000
 22P  C29   C20  O5   105.22  3.000
 22P  C22   C20  O5   111.35  3.000
 22P  C21   C20  O5   110.43  3.000
 22P  H21A  C21  H21  106.32  3.000
 22P  H21A  C21  C20  107.43  3.000
 22P  H21   C21  C20  109.59  3.000
 22P  H21A  C21  N9   114.27  3.000
 22P  H21   C21  N9   108.81  3.000
 22P  C20   C21  N9   110.29  3.000
 22P  H22A  C22  H22  106.02  3.000
 22P  H22A  C22  C52  109.15  3.000
 22P  H22   C22  C52  109.76  3.000
 22P  H22A  C22  C20  107.59  3.000
 22P  H22   C22  C20  109.67  3.000
 22P  C52   C22  C20  114.31  3.000
 22P  C52   C23  C28  120.73  3.000
 22P  C52   C23  C24  120.78  3.000
 22P  C28   C23  C24  118.45  3.000
 22P  H24   C24  C25  119.65  3.000
 22P  H24   C24  C23  119.46  3.000
 22P  C25   C24  C23  120.89  3.000
 22P  H25   C25  C26  120.05  3.000
 22P  H25   C25  C24  119.83  3.000
 22P  C26   C25  C24  120.12  3.000
 22P  H26   C26  C27  120.27  3.000
 22P  H26   C26  C25  120.21  3.000
 22P  C27   C26  C25  119.52  3.000
 22P  H27   C27  C28  119.80  3.000
 22P  H27   C27  C26  120.08  3.000
 22P  C28   C27  C26  120.12  3.000
 22P  H28   C28  C27  119.65  3.000
 22P  H28   C28  C23  119.45  3.000
 22P  C27   C28  C23  120.90  3.000
 22P  OXT   C29  C20  111.43  3.000
 22P  OXT   C29  O6   123.58  3.000
 22P  C20   C29  O6   124.97  3.000
 22P  H52A  C52  H52  106.91  3.000
 22P  H52A  C52  C23  109.37  3.000
 22P  H52   C52  C23  109.70  3.000
 22P  H52A  C52  C22  110.13  3.000
 22P  H52   C52  C22  109.66  3.000
 22P  C23   C52  C22  110.98  3.000
 22P  HXT   OXT  C29  110.00  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
 22P  CONST_01  C26  C25  C24  C23     0.00   0.0  0
 22P  CONST_02  C26  C27  C28  C23     0.00   0.0  0
 22P  CONST_03  C27  C28  C23  C24     0.00   0.0  0
 22P  CONST_04  C27  C26  C25  C24     0.00   0.0  0
 22P  CONST_05  C28  C23  C24  C25     0.00   0.0  0
 22P  CONST_06  C28  C27  C26  C25     0.00   0.0  0
 22P  CONST_07  C52  C23  C24  C25   180.00   0.0  0
 22P  CONST_08  C52  C23  C28  C27   180.00   0.0  0
 22P  CONST_09  H25  C25  C24  C23   180.00   0.0  0
 22P  CONST_10  H27  C27  C28  C23   180.00   0.0  0
 22P  CONST_11  H28  C28  C23  C24   180.00   0.0  0
 22P  CONST_12  H26  C26  C25  C24   180.00   0.0  0
 22P  CONST_13  H24  C24  C25  C26   180.00   0.0  0
 22P  CONST_14  HXT  OXT  C29  O6      0.00   0.0  0
 22P  Var_01    C24  C23  C52  C22    93.36  30.0  2
 22P  Var_02    C23  C52  C22  C20  -176.50  30.0  3
 22P  Var_03    HN9  N9   C21  C20    67.92  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 22P  chir_01  C20  C21  C22  C29  positiv

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
 22P  plan-1  C23  0.020
 22P  plan-1  C24  0.020
 22P  plan-1  C25  0.020
 22P  plan-1  C26  0.020
 22P  plan-1  C27  0.020
 22P  plan-1  C28  0.020
 22P  plan-1  C52  0.020
 22P  plan-1  H24  0.020
 22P  plan-1  H25  0.020
 22P  plan-1  H26  0.020
 22P  plan-1  H27  0.020
 22P  plan-1  H28  0.020
 22P  plan-2  O6   0.020
 22P  plan-2  C20  0.020
 22P  plan-2  C29  0.020
 22P  plan-2  OXT  0.020
 22P  plan-2  HXT  0.020

