# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 17:44:09 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](O)C(=C/c1ccc(O)c(O)c1)/C#N
#
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
 0JW  0JW  (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile  ligand  25  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0JW
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
 0JW  N2   N  NS    0  -0.254   2.3334  -2.4287   0.5807
 0JW  C12  C  CSP   0   0.027   2.1953  -1.3174   0.3007
 0JW  C10  C  C     0   0.014   2.1077   0.0651  -0.0212
 0JW  C11  C  CH1   0   0.094   3.4554   0.7629  -0.1061
 0JW  O14  O  OH1   0  -0.651   4.1530   0.6818   1.1059
 0JW  N12  N  NH2   0  -0.810   4.2313   0.1474  -1.1513
 0JW  C9   C  C1    0  -0.271   0.9555   0.7332  -0.2018
 0JW  C5   C  CR6   0   0.139  -0.4303   0.2935  -0.1767
 0JW  C6   C  CR16  0  -0.396  -1.4082   1.2980  -0.1396
 0JW  C1   C  CR6   0   0.310  -2.7557   0.9979  -0.1067
 0JW  O7   O  OH1   0  -0.631  -3.6515   2.0039  -0.0648
 0JW  C4   C  CR16  0  -0.328  -0.8485  -1.0375  -0.2061
 0JW  C3   C  CR16  0  -0.352  -2.1980  -1.3476  -0.1804
 0JW  C2   C  CR6   0   0.263  -3.1570  -0.3463  -0.1244
 0JW  O8   O  OH1   0  -0.631  -4.4830  -0.5710  -0.0953
 0JW  H1   H  HCH1  0   0.241   3.2569   1.8312  -0.2599
 0JW  H2   H  HOH1  0   0.447   4.5923  -0.1774   1.1350
 0JW  H3   H  HNH2  0   0.364   3.6973   0.0905  -2.0092
 0JW  H4   H  HNH2  0   0.366   5.0517   0.7064  -1.3531
 0JW  H6   H  H     0   0.278   1.0772   1.7960  -0.3902
 0JW  H7   H  HCR6  0   0.272  -1.1102   2.3402  -0.1306
 0JW  H8   H  HOH1  0   0.476  -4.5521   1.6587  -0.0622
 0JW  H9   H  HCR6  0   0.265  -0.1421  -1.8508  -0.2697
 0JW  H10  H  HCR6  0   0.283  -2.5094  -2.3852  -0.2111
 0JW  H11  H  HOH1  0   0.487  -4.6775  -1.5150  -0.1252

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
 0JW  O8   C2   single    1.345  0.020  1.345
 0JW  C3   C2   aromatic  1.388  0.020  1.388
 0JW  C3   C4   aromatic  1.385  0.020  1.385
 0JW  C2   C1   aromatic  1.403  0.020  1.403
 0JW  C4   C5   aromatic  1.395  0.020  1.395
 0JW  C1   O7   single    1.348  0.020  1.348
 0JW  C1   C6   aromatic  1.381  0.020  1.381
 0JW  C5   C6   aromatic  1.402  0.020  1.402
 0JW  C5   C9   single    1.454  0.020  1.454
 0JW  C9   C10  double    1.344  0.020  1.344
 0JW  C10  C12  single    1.422  0.020  1.422
 0JW  C10  C11  single    1.520  0.020  1.520
 0JW  O14  C11  single    1.401  0.020  1.401
 0JW  C12  N2   triple    1.154  0.020  1.154
 0JW  C11  N12  single    1.440  0.020  1.440
 0JW  C11  H1   single    0.970  0.020  1.090
 0JW  O14  H2   single    0.850  0.020  0.980
 0JW  N12  H3   single    0.890  0.020  1.040
 0JW  N12  H4   single    0.890  0.020  1.040
 0JW  C9   H6   single    0.930  0.020  1.080
 0JW  C6   H7   single    0.930  0.020  1.080
 0JW  O7   H8   single    0.850  0.020  0.980
 0JW  C4   H9   single    0.930  0.020  1.080
 0JW  C3   H10  single    0.930  0.020  1.080
 0JW  O8   H11  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
 0JW  C10  C12  N2   180.00  3.000
 0JW  C9   C10  C11  121.62  3.000
 0JW  C11  C10  C12  113.85  3.000
 0JW  C9   C10  C12  124.50  3.000
 0JW  H1   C11  N12  114.32  3.000
 0JW  H1   C11  O14  105.53  3.000
 0JW  N12  C11  O14  109.57  3.000
 0JW  H1   C11  C10  107.12  3.000
 0JW  N12  C11  C10  108.78  3.000
 0JW  O14  C11  C10  111.51  3.000
 0JW  H2   O14  C11  107.71  3.000
 0JW  H4   N12  H3   106.83  3.000
 0JW  H4   N12  C11  110.18  3.000
 0JW  H3   N12  C11  110.79  3.000
 0JW  H6   C9   C5   113.93  3.000
 0JW  H6   C9   C10  114.43  3.000
 0JW  C5   C9   C10  131.63  3.000
 0JW  C4   C5   C6   118.35  3.000
 0JW  C6   C5   C9   116.64  3.000
 0JW  C4   C5   C9   125.01  3.000
 0JW  H7   C6   C1   118.49  3.000
 0JW  H7   C6   C5   119.81  3.000
 0JW  C1   C6   C5   121.70  3.000
 0JW  C2   C1   O7   121.70  3.000
 0JW  O7   C1   C6   119.16  3.000
 0JW  C2   C1   C6   119.14  3.000
 0JW  H8   O7   C1   110.71  3.000
 0JW  H9   C4   C3   118.05  3.000
 0JW  H9   C4   C5   121.59  3.000
 0JW  C3   C4   C5   120.35  3.000
 0JW  H10  C3   C2   119.57  3.000
 0JW  H10  C3   C4   119.59  3.000
 0JW  C2   C3   C4   120.84  3.000
 0JW  O8   C2   C3   124.17  3.000
 0JW  C3   C2   C1   119.62  3.000
 0JW  O8   C2   C1   116.21  3.000
 0JW  H11  O8   C2   111.21  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
 0JW  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 0JW  CONST_02  C2   C1   C6   C5      0.00   0.0  0
 0JW  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 0JW  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 0JW  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 0JW  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 0JW  CONST_07  C3   C4   C5   C9    180.00   0.0  0
 0JW  CONST_08  C1   C6   C5   C9    180.00   0.0  0
 0JW  CONST_09  O7   C1   C6   C5    180.00   0.0  0
 0JW  CONST_10  O8   C2   C1   C6    180.00   0.0  0
 0JW  CONST_11  C3   C2   C1   O7    180.00   0.0  0
 0JW  CONST_12  O8   C2   C3   C4    180.00   0.0  0
 0JW  CONST_13  H10  C3   C4   C5    180.00   0.0  0
 0JW  CONST_14  H9   C4   C5   C6    180.00   0.0  0
 0JW  CONST_15  H7   C6   C5   C4    180.00   0.0  0
 0JW  Var_01    C4   C5   C9   C10   -13.42  30.0  2
 0JW  Var_02    C5   C9   C10  C12    -2.33   0.0  2
 0JW  Var_03    C9   C10  C12  N2   -164.11  30.0  2

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
 0JW  chir_01  C11  C10  O14  N12  negativ

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
 0JW  plan-1  C9   0.020
 0JW  plan-1  C5   0.020
 0JW  plan-1  C6   0.020
 0JW  plan-1  C1   0.020
 0JW  plan-1  O7   0.020
 0JW  plan-1  C4   0.020
 0JW  plan-1  C3   0.020
 0JW  plan-1  C2   0.020
 0JW  plan-1  O8   0.020
 0JW  plan-1  H7   0.020
 0JW  plan-1  H9   0.020
 0JW  plan-1  H10  0.020
 0JW  plan-2  C12  0.020
 0JW  plan-2  C10  0.020
 0JW  plan-2  C11  0.020
 0JW  plan-2  C9   0.020
 0JW  plan-2  C5   0.020
 0JW  plan-2  H6   0.020

