# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:37:47 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(N)cc(c1)c2c(C)onc2C
#
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
 36Z  36Z  'methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate'  ligand  32  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_36Z
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
 36Z  CAF  C  CH3   0  -0.763  -1.9539  -2.1582  -1.7070
 36Z  CAE  C  CR5   0   0.422  -2.5237  -1.2374  -0.6979
 36Z  OAA  O  O     0  -0.345  -3.8048  -1.4016  -0.3635
 36Z  NAB  N  N     0  -0.181  -4.1674  -0.4718   0.5685
 36Z  CAC  C  CR5   0   0.251  -3.1139   0.2570   0.7900
 36Z  CAG  C  CH3   0  -0.750  -3.1472   1.3706   1.7754
 36Z  CAD  C  CR5   0  -0.186  -2.0106  -0.1899   0.0023
 36Z  CAH  C  CR6   0   0.082  -0.6442   0.3381  -0.0245
 36Z  CAM  C  CR16  0  -0.380   0.4433  -0.5259   0.0689
 36Z  CAI  C  CR16  0  -0.383  -0.4246   1.7065  -0.1474
 36Z  CAJ  C  CR6   0   0.364   0.8695   2.2355  -0.1780
 36Z  NAR  N  NH2   0  -0.866   1.0740   3.5924  -0.2436
 36Z  CAK  C  CR16  0  -0.362   1.9528   1.3538  -0.0966
 36Z  CAL  C  CR6   0  -0.053   1.7360  -0.0128   0.0255
 36Z  CAN  C  C     0   0.596   2.8647  -0.9772   0.1250
 36Z  OAO  O  O     0  -0.448   2.7178  -2.1697   0.2481
 36Z  OAP  O  O2    0  -0.456   4.0490  -0.3919   0.0645
 36Z  CAQ  C  CH3   0  -0.424   5.2041  -1.2256   0.1571
 36Z  H1   H  HCH3  0   0.274  -2.6360  -2.2928  -2.5462
 36Z  H2   H  HCH3  0   0.265  -1.0141  -1.7649  -2.0881
 36Z  H3   H  HCH3  0   0.273  -1.7550  -3.1414  -1.2773
 36Z  H4   H  HCH3  0   0.261  -3.1247   2.3391   1.2755
 36Z  H5   H  HCH3  0   0.265  -4.0506   1.3250   2.3802
 36Z  H6   H  HCH3  0   0.259  -2.2813   1.3249   2.4348
 36Z  H7   H  HCR6  0   0.254   0.2854  -1.5884   0.1924
 36Z  H8   H  HCR6  0   0.259  -1.2690   2.3800  -0.2360
 36Z  H9   H  HNH2  0   0.384   0.3148   4.1416  -0.6126
 36Z  H10  H  HNH2  0   0.384   1.9681   3.8920  -0.5970
 36Z  H11  H  HCR6  0   0.267   2.9577   1.7540  -0.1290
 36Z  H12  H  HCH3  0   0.241   5.2517  -1.9314  -0.6718
 36Z  H13  H  HCH3  0   0.254   6.0583  -0.5570   0.1104
 36Z  H14  H  HCH3  0   0.241   5.2246  -1.7735   1.0986

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
 36Z  OAO  CAN  double    1.208  0.020  1.208
 36Z  OAP  CAQ  single    1.428  0.020  1.428
 36Z  OAP  CAN  single    1.322  0.020  1.322
 36Z  CAN  CAL  single    1.488  0.020  1.488
 36Z  CAK  CAL  aromatic  1.389  0.020  1.389
 36Z  CAK  CAJ  aromatic  1.399  0.020  1.399
 36Z  CAL  CAM  aromatic  1.392  0.020  1.392
 36Z  NAR  CAJ  single    1.374  0.020  1.374
 36Z  CAJ  CAI  aromatic  1.398  0.020  1.398
 36Z  CAM  CAH  aromatic  1.392  0.020  1.392
 36Z  CAG  CAC  single    1.487  0.020  1.487
 36Z  CAI  CAH  aromatic  1.391  0.020  1.391
 36Z  CAH  CAD  single    1.465  0.020  1.465
 36Z  CAC  CAD  aromatic  1.427  0.020  1.427
 36Z  CAC  NAB  aromatic  1.300  0.020  1.300
 36Z  CAD  CAE  aromatic  1.360  0.020  1.360
 36Z  NAB  OAA  aromatic  1.365  0.020  1.365
 36Z  CAE  CAF  single    1.480  0.020  1.480
 36Z  CAE  OAA  aromatic  1.334  0.020  1.334
 36Z  CAF  H1   single    0.970  0.020  1.090
 36Z  CAF  H2   single    0.970  0.020  1.090
 36Z  CAF  H3   single    0.970  0.020  1.090
 36Z  CAG  H4   single    0.970  0.020  1.090
 36Z  CAG  H5   single    0.970  0.020  1.090
 36Z  CAG  H6   single    0.970  0.020  1.090
 36Z  CAM  H7   single    0.930  0.020  1.080
 36Z  CAI  H8   single    0.930  0.020  1.080
 36Z  NAR  H9   single    0.890  0.020  1.040
 36Z  NAR  H10  single    0.890  0.020  1.040
 36Z  CAK  H11  single    0.930  0.020  1.080
 36Z  CAQ  H12  single    0.970  0.020  1.090
 36Z  CAQ  H13  single    0.970  0.020  1.090
 36Z  CAQ  H14  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
 36Z  H3   CAF  H2   107.84  3.000
 36Z  H3   CAF  H1   107.82  3.000
 36Z  H2   CAF  H1   108.40  3.000
 36Z  H3   CAF  CAE  111.23  3.000
 36Z  H2   CAF  CAE  110.28  3.000
 36Z  H1   CAF  CAE  111.15  3.000
 36Z  CAD  CAE  OAA  109.14  3.000
 36Z  OAA  CAE  CAF  117.65  3.000
 36Z  CAD  CAE  CAF  133.21  3.000
 36Z  NAB  OAA  CAE  110.02  3.000
 36Z  CAC  NAB  OAA  106.43  3.000
 36Z  CAD  CAC  CAG  128.12  3.000
 36Z  CAD  CAC  NAB  110.90  3.000
 36Z  CAG  CAC  NAB  120.96  3.000
 36Z  H6   CAG  H5   108.77  3.000
 36Z  H6   CAG  H4   107.36  3.000
 36Z  H5   CAG  H4   108.02  3.000
 36Z  H6   CAG  CAC  110.60  3.000
 36Z  H5   CAG  CAC  110.82  3.000
 36Z  H4   CAG  CAC  111.15  3.000
 36Z  CAH  CAD  CAC  128.18  3.000
 36Z  CAC  CAD  CAE  103.51  3.000
 36Z  CAH  CAD  CAE  128.30  3.000
 36Z  CAI  CAH  CAM  119.54  3.000
 36Z  CAI  CAH  CAD  120.21  3.000
 36Z  CAM  CAH  CAD  120.24  3.000
 36Z  H7   CAM  CAL  120.11  3.000
 36Z  H7   CAM  CAH  120.23  3.000
 36Z  CAL  CAM  CAH  119.65  3.000
 36Z  H8   CAI  CAJ  118.96  3.000
 36Z  H8   CAI  CAH  119.70  3.000
 36Z  CAJ  CAI  CAH  121.34  3.000
 36Z  CAK  CAJ  NAR  120.66  3.000
 36Z  NAR  CAJ  CAI  120.83  3.000
 36Z  CAK  CAJ  CAI  118.48  3.000
 36Z  H10  NAR  H9   112.24  3.000
 36Z  H10  NAR  CAJ  116.28  3.000
 36Z  H9   NAR  CAJ  116.36  3.000
 36Z  H11  CAK  CAL  120.76  3.000
 36Z  H11  CAK  CAJ  118.96  3.000
 36Z  CAL  CAK  CAJ  120.29  3.000
 36Z  CAN  CAL  CAK  121.68  3.000
 36Z  CAK  CAL  CAM  120.70  3.000
 36Z  CAN  CAL  CAM  117.62  3.000
 36Z  OAP  CAN  OAO  123.41  3.000
 36Z  OAP  CAN  CAL  112.92  3.000
 36Z  OAO  CAN  CAL  123.67  3.000
 36Z  CAQ  OAP  CAN  117.59  3.000
 36Z  H14  CAQ  H13  109.40  3.000
 36Z  H14  CAQ  H12  109.32  3.000
 36Z  H13  CAQ  H12  109.38  3.000
 36Z  H14  CAQ  OAP  111.40  3.000
 36Z  H13  CAQ  OAP  105.91  3.000
 36Z  H12  CAQ  OAP  111.36  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
 36Z  CONST_03  NAB  CAC  CAD  CAE     0.00   0.0  0
 36Z  CONST_04  CAC  NAB  OAA  CAE     0.00   0.0  0
 36Z  CONST_05  CAD  CAC  NAB  OAA     0.00   0.0  0
 36Z  CONST_06  CAH  CAD  CAE  OAA   180.00   0.0  0
 36Z  CONST_07  CAC  CAD  CAE  OAA     0.00   0.0  0
 36Z  CONST_08  CAH  CAD  CAC  NAB   180.00   0.0  0
 36Z  CONST_09  CAD  CAE  OAA  NAB     0.00   0.0  0
 36Z  CONST_12  CAL  CAM  CAH  CAD   180.00   0.0  0
 36Z  CONST_13  CAJ  CAI  CAH  CAD   180.00   0.0  0
 36Z  CONST_14  CAK  CAL  CAM  CAH     0.00   0.0  0
 36Z  CONST_15  CAK  CAJ  CAI  CAH     0.00   0.0  0
 36Z  CONST_16  CAJ  CAK  CAL  CAM     0.00   0.0  0
 36Z  CONST_17  CAJ  CAI  CAH  CAM     0.00   0.0  0
 36Z  CONST_18  CAL  CAK  CAJ  CAI     0.00   0.0  0
 36Z  CONST_19  CAL  CAM  CAH  CAI     0.00   0.0  0
 36Z  CONST_20  CAH  CAD  CAE  CAF     0.00   0.0  0
 36Z  CONST_21  CAC  CAD  CAE  CAF   180.00   0.0  0
 36Z  CONST_22  NAB  OAA  CAE  CAF   180.00   0.0  0
 36Z  CONST_23  CAG  CAC  CAD  CAE   180.00   0.0  0
 36Z  CONST_24  CAG  CAC  NAB  OAA   180.00   0.0  0
 36Z  CONST_25  CAH  CAD  CAC  CAG     0.00   0.0  0
 36Z  CONST_26  CAN  CAL  CAM  CAH   180.00   0.0  0
 36Z  CONST_27  NAR  CAJ  CAI  CAH   180.00   0.0  0
 36Z  CONST_28  CAN  CAL  CAK  CAJ   180.00   0.0  0
 36Z  CONST_29  CAL  CAK  CAJ  NAR   180.00   0.0  0
 36Z  CONST_30  H7   CAM  CAH  CAD     0.00   0.0  0
 36Z  CONST_31  H8   CAI  CAH  CAD     0.00   0.0  0
 36Z  CONST_32  H11  CAK  CAL  CAM   180.00   0.0  0
 36Z  Var_01    OAO  CAN  CAL  CAM    -0.44  30.0  3
 36Z  Var_02    H1   CAF  CAE  OAA    44.36  30.0  2
 36Z  Var_03    H4   CAG  CAC  NAB  -108.30  30.0  2
 36Z  Var_04    H12  CAQ  OAP  CAN    62.47  30.0  3

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
 36Z  plan-1  CAF  0.020
 36Z  plan-1  CAE  0.020
 36Z  plan-1  OAA  0.020
 36Z  plan-1  NAB  0.020
 36Z  plan-1  CAC  0.020
 36Z  plan-1  CAG  0.020
 36Z  plan-1  CAD  0.020
 36Z  plan-1  CAH  0.020
 36Z  plan-2  CAD  0.020
 36Z  plan-2  CAH  0.020
 36Z  plan-2  CAM  0.020
 36Z  plan-2  CAI  0.020
 36Z  plan-2  CAJ  0.020
 36Z  plan-2  NAR  0.020
 36Z  plan-2  CAK  0.020
 36Z  plan-2  CAL  0.020
 36Z  plan-2  CAN  0.020
 36Z  plan-2  H7   0.020
 36Z  plan-2  H8   0.020
 36Z  plan-2  H11  0.020
 36Z  plan-3  CAJ  0.020
 36Z  plan-3  NAR  0.020
 36Z  plan-3  H9   0.020
 36Z  plan-3  H10  0.020
 36Z  plan-4  CAL  0.020
 36Z  plan-4  CAN  0.020
 36Z  plan-4  OAO  0.020
 36Z  plan-4  OAP  0.020

