# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:35:14 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (4-methylphenyl)carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(O)=O)cc1
#
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
 OO1  OO1  '(4-methylphenyl)carbamic acid'  peptide  19  11  .  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_OO1
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
 OO1  C48  C  C      0   0.514  -2.6952  -0.0947  -0.2216
 OO1  O49  O  O      0  -0.614  -2.5538  -1.3292  -0.2777
 OO1  N50  N  NH1    0  -0.762  -1.5317   0.7074  -0.1086
 OO1  C51  C  CR6    0   0.350  -0.1962   0.3630  -0.0581
 OO1  C52  C  CR16   0  -0.327   0.3074  -0.9415  -0.1296
 OO1  C53  C  CR16   0  -0.290   1.6768  -1.1710  -0.0692
 OO1  C54  C  CR6    0   0.067   2.6045  -0.1439   0.0612
 OO1  C55  C  CH3    0  -0.722   4.0831  -0.4064   0.1021
 OO1  C56  C  CR16   0  -0.286   2.0970   1.1527   0.1346
 OO1  C57  C  CR16   0  -0.351   0.7386   1.4032   0.0766
 OO1  H2   H  HNH1   0   0.369  -1.7161   1.6968  -0.0599
 OO1  H3   H  HCR6   0   0.262  -0.3710  -1.7728  -0.2274
 OO1  H4   H  HCR6   0   0.234   2.0259  -2.1966  -0.1257
 OO1  H5   H  HCH3   0   0.237   4.5598  -0.1756  -0.8535
 OO1  H6   H  HCH3   0   0.236   4.5777   0.2039   0.8589
 OO1  H7   H  HCH3   0   0.237   4.2973  -1.4508   0.3275
 OO1  H8   H  HCR6   0   0.239   2.7775   1.9904   0.2415
 OO1  H9   H  HCR6   0   0.247   0.3873   2.4276   0.1415
 OO1  O1   O  OC    -1  -0.642  -3.7581   0.5542  -0.2516

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
 OO1  C55  C54  single    1.502  0.020  1.502
 OO1  C54  C53  aromatic  1.390  0.020  1.390
 OO1  C54  C56  aromatic  1.394  0.020  1.394
 OO1  C53  C52  aromatic  1.390  0.020  1.390
 OO1  C56  C57  aromatic  1.383  0.020  1.383
 OO1  C52  C51  aromatic  1.400  0.020  1.400
 OO1  C57  C51  aromatic  1.405  0.020  1.405
 OO1  C51  N50  single    1.380  0.020  1.380
 OO1  N50  C48  single    1.418  0.020  1.418
 OO1  O49  C48  deloc     1.244  0.020  1.244
 OO1  N50  H2   single    0.860  0.020  1.020
 OO1  C52  H3   single    0.930  0.020  1.080
 OO1  C53  H4   single    0.930  0.020  1.080
 OO1  C55  H5   single    0.970  0.020  1.090
 OO1  C55  H6   single    0.970  0.020  1.090
 OO1  C55  H7   single    0.970  0.020  1.090
 OO1  C56  H8   single    0.930  0.020  1.080
 OO1  C57  H9   single    0.930  0.020  1.080
 OO1  C48  O1   deloc     1.246  0.020  1.246

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
 OO1  O1   C48  N50  114.05  3.000
 OO1  O1   C48  O49  127.80  3.000
 OO1  N50  C48  O49  118.15  3.000
 OO1  H2   N50  C51  114.85  3.000
 OO1  H2   N50  C48  114.16  3.000
 OO1  C51  N50  C48  130.99  3.000
 OO1  C57  C51  C52  117.09  3.000
 OO1  C57  C51  N50  117.56  3.000
 OO1  C52  C51  N50  125.35  3.000
 OO1  H3   C52  C53  119.80  3.000
 OO1  H3   C52  C51  119.80  3.000
 OO1  C53  C52  C51  120.40  3.000
 OO1  H4   C53  C54  119.25  3.000
 OO1  H4   C53  C52  118.10  3.000
 OO1  C54  C53  C52  122.65  3.000
 OO1  C56  C54  C55  121.28  3.000
 OO1  C56  C54  C53  116.69  3.000
 OO1  C55  C54  C53  122.02  3.000
 OO1  H7   C55  H6   107.67  3.000
 OO1  H7   C55  H5   107.31  3.000
 OO1  H6   C55  H5   106.91  3.000
 OO1  H7   C55  C54  111.51  3.000
 OO1  H6   C55  C54  111.56  3.000
 OO1  H5   C55  C54  111.64  3.000
 OO1  H8   C56  C57  118.73  3.000
 OO1  H8   C56  C54  119.68  3.000
 OO1  C57  C56  C54  121.59  3.000
 OO1  H9   C57  C56  119.13  3.000
 OO1  H9   C57  C51  119.30  3.000
 OO1  C56  C57  C51  121.57  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
 OO1  CONST_01  C54  C53  C52  C51    0.00   0.0  0
 OO1  CONST_02  C54  C56  C57  C51    0.00   0.0  0
 OO1  CONST_03  C56  C54  C53  C52    0.00   0.0  0
 OO1  CONST_04  C56  C57  C51  C52    0.00   0.0  0
 OO1  CONST_05  C57  C56  C54  C53    0.00   0.0  0
 OO1  CONST_06  C57  C51  C52  C53    0.00   0.0  0
 OO1  CONST_07  C53  C52  C51  N50  180.00   0.0  0
 OO1  CONST_08  C56  C57  C51  N50  180.00   0.0  0
 OO1  CONST_09  C55  C54  C53  C52  180.00   0.0  0
 OO1  CONST_10  C57  C56  C54  C55  180.00   0.0  0
 OO1  CONST_11  H4   C53  C52  C51  180.00   0.0  0
 OO1  CONST_12  H8   C56  C57  C51  180.00   0.0  0
 OO1  CONST_13  H9   C57  C51  C52  180.00   0.0  0
 OO1  CONST_14  H3   C52  C53  C54  180.00   0.0  0
 OO1  CONST_15  C52  C51  N50  C48    0.00   0.0  0
 OO1  CONST_16  C57  C51  N50  C48  180.00   0.0  0
 OO1  CONST_17  H2   N50  C51  C52  180.00   0.0  0
 OO1  CONST_18  C51  N50  C48  O49    0.00   0.0  0
 OO1  CONST_19  O1   C48  N50  C51  180.00   0.0  0
 OO1  Var_01    H5   C55  C54  C53  102.43  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
 OO1  plan-1  N50  0.020
 OO1  plan-1  C51  0.020
 OO1  plan-1  C52  0.020
 OO1  plan-1  C53  0.020
 OO1  plan-1  C54  0.020
 OO1  plan-1  C55  0.020
 OO1  plan-1  C56  0.020
 OO1  plan-1  C57  0.020
 OO1  plan-1  H3   0.020
 OO1  plan-1  H4   0.020
 OO1  plan-1  H8   0.020
 OO1  plan-1  H9   0.020
 OO1  plan-2  C48  0.020
 OO1  plan-2  N50  0.020
 OO1  plan-2  C51  0.020
 OO1  plan-2  H2   0.020
 OO1  plan-3  C48  0.020
 OO1  plan-3  O49  0.020
 OO1  plan-3  N50  0.020
 OO1  plan-3  O1   0.020

