# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 17:02:45 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-methoxy-N-[(1R)-1-phenylethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)N[C@H](C)c1ccccc1
#
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
 JGJ  JGJ  2-methoxy-N-[(1R)-1-phenylethyl]acetamide  ligand  29  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JGJ
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
 JGJ  C10   C  C     0   0.498   1.8671   0.4828  -0.0494
 JGJ  C01   C  CH3   0  -0.648  -0.5303   1.8342   1.6673
 JGJ  C02   C  CH1   0  -0.158  -0.4965   1.0591   0.3527
 JGJ  C03   C  CR6   0   0.137  -1.7780   0.3027   0.0877
 JGJ  C04   C  CR16  0  -0.320  -2.4664   0.4871  -1.1071
 JGJ  C05   C  CR16  0  -0.238  -3.6386  -0.2112  -1.3677
 JGJ  C06   C  CR16  0  -0.267  -4.1338  -1.1106  -0.4339
 JGJ  C07   C  CR16  0  -0.239  -3.4519  -1.3051   0.7609
 JGJ  C08   C  CR16  0  -0.304  -2.2845  -0.6009   1.0201
 JGJ  N09   N  NH1   0  -0.636   0.6213   0.1271   0.3032
 JGJ  O11   O  O     0  -0.488   2.1784   1.6072  -0.4032
 JGJ  C12   C  CH2   0  -0.247   2.8713  -0.6552   0.0391
 JGJ  O13   O  O2    0  -0.475   4.0840  -0.2345  -0.4987
 JGJ  C14   C  CH3   0  -0.400   5.0636  -1.2420  -0.4515
 JGJ  H011  H  HCH3  0   0.242   0.3882   2.4075   1.7926
 JGJ  H012  H  HCH3  0   0.236  -1.3689   2.5306   1.6753
 JGJ  H021  H  HCH1  0   0.264  -0.3547   1.7738  -0.4602
 JGJ  H041  H  HCR6  0   0.254  -2.0821   1.1850  -1.8418
 JGJ  H051  H  HCR6  0   0.257  -4.1624  -0.0532  -2.3016
 JGJ  H061  H  HCR6  0   0.257  -5.0469  -1.6560  -0.6343
 JGJ  H071  H  HCR6  0   0.258  -3.8321  -2.0038   1.4949
 JGJ  H081  H  HCR6  0   0.256  -1.7704  -0.7608   1.9612
 JGJ  H091  H  HNH1  0   0.405   0.4561  -0.8226   0.6006
 JGJ  H121  H  HCH2  0   0.239   2.9717  -0.9490   1.0953
 JGJ  H122  H  HCH2  0   0.235   2.4738  -1.5347  -0.4891
 JGJ  H142  H  HCH3  0   0.208   5.3003  -1.5389   0.5769
 JGJ  H143  H  HCH3  0   0.208   4.7559  -2.1407  -0.9990
 JGJ  H141  H  HCH3  0   0.238   5.9680  -0.8499  -0.9142
 JGJ  H013  H  HCH3  0   0.227  -0.6329   1.1691   2.5253

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
 JGJ  C06  C07   aromatic  1.389  0.020  1.389
 JGJ  C06  C05   aromatic  1.388  0.020  1.388
 JGJ  C07  C08   aromatic  1.388  0.020  1.388
 JGJ  C05  C04   aromatic  1.389  0.020  1.389
 JGJ  C08  C03   aromatic  1.394  0.020  1.394
 JGJ  C04  C03   aromatic  1.391  0.020  1.391
 JGJ  C03  C02   single    1.511  0.020  1.511
 JGJ  O11  C10   double    1.219  0.020  1.219
 JGJ  C12  C10   single    1.520  0.020  1.520
 JGJ  C12  O13   single    1.392  0.020  1.392
 JGJ  C10  N09   single    1.343  0.020  1.343
 JGJ  O13  C14   single    1.406  0.020  1.406
 JGJ  N09  C02   single    1.456  0.020  1.456
 JGJ  C02  C01   single    1.527  0.020  1.527
 JGJ  C01  H013  single    0.970  0.020  1.090
 JGJ  C01  H011  single    0.970  0.020  1.090
 JGJ  C01  H012  single    0.970  0.020  1.090
 JGJ  C02  H021  single    0.970  0.020  1.090
 JGJ  C04  H041  single    0.930  0.020  1.080
 JGJ  C05  H051  single    0.930  0.020  1.080
 JGJ  C06  H061  single    0.930  0.020  1.080
 JGJ  C07  H071  single    0.930  0.020  1.080
 JGJ  C08  H081  single    0.930  0.020  1.080
 JGJ  N09  H091  single    0.860  0.020  1.020
 JGJ  C12  H121  single    0.970  0.020  1.090
 JGJ  C12  H122  single    0.970  0.020  1.090
 JGJ  C14  H142  single    0.970  0.020  1.090
 JGJ  C14  H143  single    0.970  0.020  1.090
 JGJ  C14  H141  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
 JGJ  C12   C10  O11   122.58  3.000
 JGJ  C12   C10  N09   113.53  3.000
 JGJ  O11   C10  N09   123.88  3.000
 JGJ  H012  C01  H011  108.14  3.000
 JGJ  H012  C01  H013  108.15  3.000
 JGJ  H011  C01  H013  108.04  3.000
 JGJ  H012  C01  C02   110.35  3.000
 JGJ  H011  C01  C02   110.33  3.000
 JGJ  H013  C01  C02   111.71  3.000
 JGJ  H021  C02  N09   107.10  3.000
 JGJ  H021  C02  C03   107.89  3.000
 JGJ  N09   C02  C03   108.94  3.000
 JGJ  H021  C02  C01   108.16  3.000
 JGJ  N09   C02  C01   111.80  3.000
 JGJ  C03   C02  C01   112.72  3.000
 JGJ  C08   C03  C04   118.73  3.000
 JGJ  C04   C03  C02   120.25  3.000
 JGJ  C08   C03  C02   121.01  3.000
 JGJ  H041  C04  C05   119.72  3.000
 JGJ  H041  C04  C03   119.48  3.000
 JGJ  C05   C04  C03   120.80  3.000
 JGJ  H051  C05  C06   120.17  3.000
 JGJ  H051  C05  C04   119.79  3.000
 JGJ  C06   C05  C04   120.05  3.000
 JGJ  H061  C06  C07   120.19  3.000
 JGJ  H061  C06  C05   120.20  3.000
 JGJ  C07   C06  C05   119.62  3.000
 JGJ  H071  C07  C08   119.76  3.000
 JGJ  H071  C07  C06   120.08  3.000
 JGJ  C08   C07  C06   120.16  3.000
 JGJ  H081  C08  C07   119.09  3.000
 JGJ  H081  C08  C03   120.27  3.000
 JGJ  C07   C08  C03   120.65  3.000
 JGJ  H091  N09  C02   117.82  3.000
 JGJ  H091  N09  C10   118.61  3.000
 JGJ  C02   N09  C10   123.48  3.000
 JGJ  H122  C12  H121  106.27  3.000
 JGJ  H122  C12  O13   111.78  3.000
 JGJ  H121  C12  O13   111.84  3.000
 JGJ  H122  C12  C10   109.37  3.000
 JGJ  H121  C12  C10   108.41  3.000
 JGJ  O13   C12  C10   109.08  3.000
 JGJ  C14   O13  C12   112.18  3.000
 JGJ  H141  C14  H143  108.43  3.000
 JGJ  H141  C14  H142  108.47  3.000
 JGJ  H143  C14  H142  107.88  3.000
 JGJ  H141  C14  O13   107.84  3.000
 JGJ  H143  C14  O13   112.03  3.000
 JGJ  H142  C14  O13   112.08  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
 JGJ  CONST_01  C06   C07  C08  C03    0.00   0.0  0
 JGJ  CONST_02  C06   C05  C04  C03    0.00   0.0  0
 JGJ  CONST_03  C07   C06  C05  C04    0.00   0.0  0
 JGJ  CONST_04  C07   C08  C03  C04    0.00   0.0  0
 JGJ  CONST_05  C08   C07  C06  C05    0.00   0.0  0
 JGJ  CONST_06  C08   C03  C04  C05    0.00   0.0  0
 JGJ  CONST_07  C07   C08  C03  C02  180.00   0.0  0
 JGJ  CONST_08  C05   C04  C03  C02  180.00   0.0  0
 JGJ  CONST_09  H071  C07  C08  C03  180.00   0.0  0
 JGJ  CONST_10  H051  C05  C04  C03  180.00   0.0  0
 JGJ  CONST_11  H061  C06  C05  C04  180.00   0.0  0
 JGJ  CONST_12  H081  C08  C03  C04  180.00   0.0  0
 JGJ  CONST_13  H041  C04  C05  C06  180.00   0.0  0
 JGJ  CONST_14  O11   C10  N09  C02    0.00   0.0  0
 JGJ  CONST_15  C12   C10  N09  C02  180.00   0.0  0
 JGJ  CONST_16  H091  N09  C10  O11  180.00   0.0  0
 JGJ  Var_01    O13   C12  C10  N09  172.75  30.0  1
 JGJ  Var_02    H142  C14  O13  C12  -62.35  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
 JGJ  chir_01  C02  C03  N09  C01  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
 JGJ  plan-1  C02   0.020
 JGJ  plan-1  C03   0.020
 JGJ  plan-1  C04   0.020
 JGJ  plan-1  C05   0.020
 JGJ  plan-1  C06   0.020
 JGJ  plan-1  C07   0.020
 JGJ  plan-1  C08   0.020
 JGJ  plan-1  H041  0.020
 JGJ  plan-1  H051  0.020
 JGJ  plan-1  H061  0.020
 JGJ  plan-1  H071  0.020
 JGJ  plan-1  H081  0.020
 JGJ  plan-2  C10   0.020
 JGJ  plan-2  C02   0.020
 JGJ  plan-2  N09   0.020
 JGJ  plan-2  O11   0.020
 JGJ  plan-2  C12   0.020
 JGJ  plan-2  H091  0.020

