# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 10:59:32 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  20  11  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.673  -2.5885  -0.1561  -0.1029
 OO1  O49  O  O     0  -0.492  -2.5626  -1.3611  -0.2261
 OO1  N50  N  NH1   0  -0.749  -1.5162   0.6643   0.0035
 OO1  C51  C  CR6   0   0.356  -0.1590   0.3257   0.0066
 OO1  C52  C  CR16  0  -0.303   0.3388  -0.9706  -0.1065
 OO1  C53  C  CR16  0  -0.291   1.7116  -1.1861  -0.0829
 OO1  C54  C  CR6   0   0.082   2.6257  -0.1474   0.0488
 OO1  C55  C  CH3   0  -0.721   4.1064  -0.3941   0.0536
 OO1  C56  C  CR16  0  -0.285   2.1110   1.1430   0.1606
 OO1  C57  C  CR16  0  -0.330   0.7486   1.3794   0.1394
 OO1  H2   H  HNH1  0   0.417  -1.7150   1.6489   0.1021
 OO1  H3   H  HCR6  0   0.277  -0.3235  -1.8148  -0.2070
 OO1  H4   H  HCR6  0   0.248   2.0715  -2.2048  -0.1692
 OO1  H5   H  HCH3  0   0.245   4.5509  -0.1575  -0.9155
 OO1  H6   H  HCH3  0   0.242   4.6104   0.2251   0.7961
 OO1  H7   H  HCH3  0   0.242   4.3375  -1.4356   0.2738
 OO1  H8   H  HCR6  0   0.251   2.7852   1.9846   0.2687
 OO1  H9   H  HCR6  0   0.266   0.3830   2.3956   0.2343
 OO1  O1   O  OH1   0  -0.617  -3.7156   0.5580  -0.0520
 OO1  H1   H  HOH1  0   0.488  -4.4724  -0.0379  -0.1293

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    1.501  0.020  1.501
 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  1.393  0.020  1.393
 OO1  C57  C51  aromatic  1.397  0.020  1.397
 OO1  C51  N50  single    1.399  0.020  1.399
 OO1  N50  C48  single    1.354  0.020  1.354
 OO1  O49  C48  double    1.212  0.020  1.212
 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   single    1.335  0.020  1.335
 OO1  O1   H1   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
 OO1  O1   C48  N50  109.96  3.000
 OO1  O1   C48  O49  123.63  3.000
 OO1  N50  C48  O49  126.41  3.000
 OO1  H2   N50  C51  115.28  3.000
 OO1  H2   N50  C48  116.27  3.000
 OO1  C51  N50  C48  128.44  3.000
 OO1  C57  C51  C52  118.51  3.000
 OO1  C57  C51  N50  116.62  3.000
 OO1  C52  C51  N50  124.87  3.000
 OO1  H3   C52  C53  119.16  3.000
 OO1  H3   C52  C51  121.12  3.000
 OO1  C53  C52  C51  119.72  3.000
 OO1  H4   C53  C54  119.44  3.000
 OO1  H4   C53  C52  118.19  3.000
 OO1  C54  C53  C52  122.37  3.000
 OO1  C56  C54  C55  121.07  3.000
 OO1  C56  C54  C53  117.17  3.000
 OO1  C55  C54  C53  121.75  3.000
 OO1  H7   C55  H6   107.90  3.000
 OO1  H7   C55  H5   107.47  3.000
 OO1  H6   C55  H5   107.05  3.000
 OO1  H7   C55  C54  111.53  3.000
 OO1  H6   C55  C54  111.39  3.000
 OO1  H5   C55  C54  111.29  3.000
 OO1  H8   C56  C57  118.79  3.000
 OO1  H8   C56  C54  119.82  3.000
 OO1  C57  C56  C54  121.39  3.000
 OO1  H9   C57  C56  119.41  3.000
 OO1  H9   C57  C51  119.75  3.000
 OO1  C56  C57  C51  120.84  3.000
 OO1  H1   O1   C48  109.16  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  CONST_20  H1   O1   C48  O49    0.00   0.0  0
 OO1  Var_01    H5   C55  C54  C53  101.24  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
 OO1  plan-3  H1   0.020

