# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 15:06:40 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1sc(nc1)N2CCOCC2
#
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
 RA7  RA7  '[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol'  ligand  25  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RA7
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
 RA7  C4   C  CH2   0  -0.196  19.4004  16.2676  37.2173
 RA7  C5   C  CH2   0  -0.189  17.3579  15.4898  36.4647
 RA7  C6   C  CH2   0  -0.327  16.5867  16.4574  37.3431
 RA7  N1   N  NT    0  -0.491  17.4033  16.8579  38.4756
 RA7  O1   O  OH1   0  -0.666  13.5389  17.3167  42.6232
 RA7  C1   C  CR5   0  -0.239  15.3034  18.1895  41.3193
 RA7  S    S  S2    0   0.161  15.1001  17.2999  39.8386
 RA7  C2   C  CR5   0   0.336  16.8198  17.4334  39.5551
 RA7  N    N  N     0  -0.462  17.4616  18.0941  40.4727
 RA7  C    C  CR15  0  -0.020  16.6115  18.5021  41.4608
 RA7  O    O  O2    0  -0.480  18.6068  16.0130  36.0807
 RA7  C3   C  CH2   0  -0.311  18.7538  17.2839  38.1365
 RA7  H1   H  HCH2  0   0.212  19.5876  15.3369  37.7703
 RA7  H2   H  HCH2  0   0.249  20.3606  16.6526  36.8727
 RA7  H3   H  HCH2  0   0.251  16.7861  15.2892  35.5583
 RA7  H4   H  HCH2  0   0.213  17.4872  14.5391  37.0003
 RA7  H5   H  HCH2  0   0.245  16.2674  17.3334  36.7641
 RA7  H6   H  HCH2  0   0.266  15.6887  15.9421  37.6903
 RA7  H7   H  HCH2  0   0.218  14.5363  19.1063  43.0406
 RA7  H8   H  HCH2  0   0.222  13.4400  19.1531  41.6643
 RA7  H9   H  HOH1  0   0.458  12.7067  17.5469  43.0472
 RA7  H10  H  HCR5  0   0.265  17.0077  19.0572  42.3013
 RA7  H11  H  HCH2  0   0.268  19.3440  17.3700  39.0464
 RA7  H12  H  HCH2  0   0.236  18.7327  18.2713  37.6581
 RA7  C7   C  CH2   0  -0.218  14.1533  18.5148  42.1992

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
 RA7  O   C5   single    1.407  0.020  1.407
 RA7  O   C4   single    1.409  0.020  1.409
 RA7  C5  C6   single    1.517  0.020  1.517
 RA7  C4  C3   single    1.515  0.020  1.515
 RA7  C6  N1   single    1.452  0.020  1.452
 RA7  C3  N1   single    1.456  0.020  1.456
 RA7  N1  C2   single    1.355  0.020  1.355
 RA7  C2  S    aromatic  1.748  0.020  1.748
 RA7  C2  N    aromatic  1.300  0.020  1.300
 RA7  S   C1   aromatic  1.739  0.020  1.739
 RA7  N   C    aromatic  1.366  0.020  1.366
 RA7  C1  C    aromatic  1.352  0.020  1.352
 RA7  C1  C7   single    1.484  0.020  1.484
 RA7  O1  C7   single    1.412  0.020  1.412
 RA7  C4  H1   single    0.970  0.020  1.090
 RA7  C4  H2   single    0.970  0.020  1.090
 RA7  C5  H3   single    0.970  0.020  1.090
 RA7  C5  H4   single    0.970  0.020  1.090
 RA7  C6  H5   single    0.970  0.020  1.090
 RA7  C6  H6   single    0.970  0.020  1.090
 RA7  C7  H7   single    0.970  0.020  1.090
 RA7  C7  H8   single    0.970  0.020  1.090
 RA7  O1  H9   single    0.850  0.020  0.980
 RA7  C   H10  single    0.930  0.020  1.080
 RA7  C3  H11  single    0.970  0.020  1.090
 RA7  C3  H12  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
 RA7  H2   C4  H1   107.95  3.000
 RA7  H2   C4  C3   109.30  3.000
 RA7  H1   C4  C3   109.60  3.000
 RA7  H2   C4  O    107.75  3.000
 RA7  H1   C4  O    110.42  3.000
 RA7  C3   C4  O    111.72  3.000
 RA7  H4   C5  H3   107.92  3.000
 RA7  H4   C5  O    110.50  3.000
 RA7  H3   C5  O    107.87  3.000
 RA7  H4   C5  C6   109.23  3.000
 RA7  H3   C5  C6   109.39  3.000
 RA7  O    C5  C6   111.83  3.000
 RA7  H6   C6  H5   107.76  3.000
 RA7  H6   C6  N1   110.15  3.000
 RA7  H5   C6  N1   110.78  3.000
 RA7  H6   C6  C5   107.52  3.000
 RA7  H5   C6  C5   110.58  3.000
 RA7  N1   C6  C5   109.97  3.000
 RA7  C3   N1  C2   117.42  3.000
 RA7  C2   N1  C6   119.75  3.000
 RA7  C3   N1  C6   114.86  3.000
 RA7  H9   O1  C7   107.81  3.000
 RA7  C    C1  S    108.68  3.000
 RA7  C    C1  C7   129.56  3.000
 RA7  S    C1  C7   121.75  3.000
 RA7  C2   S   C1    89.08  3.000
 RA7  N    C2  S    114.20  3.000
 RA7  N    C2  N1   124.43  3.000
 RA7  S    C2  N1   121.35  3.000
 RA7  C    N   C2   110.80  3.000
 RA7  H10  C   N    119.15  3.000
 RA7  H10  C   C1   123.63  3.000
 RA7  N    C   C1   117.21  3.000
 RA7  C5   O   C4   110.29  3.000
 RA7  H12  C3  H11  107.69  3.000
 RA7  H12  C3  N1   110.30  3.000
 RA7  H11  C3  N1   109.36  3.000
 RA7  H12  C3  C4   110.32  3.000
 RA7  H11  C3  C4   109.20  3.000
 RA7  N1   C3  C4   109.93  3.000
 RA7  H8   C7  H7   106.70  3.000
 RA7  H8   C7  C1   110.03  3.000
 RA7  H7   C7  C1   107.60  3.000
 RA7  H8   C7  O1   110.94  3.000
 RA7  H7   C7  O1   112.27  3.000
 RA7  C1   C7  O1   109.23  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
 RA7  CONST_01  N    C2  S   C1    0.00   0.0  0
 RA7  CONST_02  C2   N   C   C1    0.00   0.0  0
 RA7  CONST_03  C    N   C2  S     0.00   0.0  0
 RA7  CONST_04  N    C   C1  S     0.00   0.0  0
 RA7  CONST_05  C    C1  S   C2    0.00   0.0  0
 RA7  CONST_06  C1   S   C2  N1  180.00   0.0  0
 RA7  CONST_07  C    N   C2  N1  180.00   0.0  0
 RA7  CONST_08  C2   S   C1  C7  180.00   0.0  0
 RA7  CONST_09  N    C   C1  C7  180.00   0.0  0
 RA7  CONST_10  H10  C   C1  S   180.00   0.0  0
 RA7  Var_01    C6   C5  O   C4   60.81  30.0  1
 RA7  Var_02    C6   N1  C3  C4  -48.85  30.0  1
 RA7  Var_03    C3   C4  O   C5  -60.95  30.0  1
 RA7  Var_04    C3   N1  C6  C5   48.67  30.0  1
 RA7  Var_05    S    C2  N1  C6   17.86  30.0  2
 RA7  Var_06    O    C5  C6  N1  -53.78  30.0  1
 RA7  Var_07    O    C4  C3  N1   54.00  30.0  1
 RA7  Var_08    S    C1  C7  O1   59.91  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
 RA7  plan-1  N1   0.020
 RA7  plan-1  C1   0.020
 RA7  plan-1  S    0.020
 RA7  plan-1  C2   0.020
 RA7  plan-1  N    0.020
 RA7  plan-1  C    0.020
 RA7  plan-1  H10  0.020
 RA7  plan-1  C7   0.020

