# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:36:28 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: phenylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Nc1ccccc1
#
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
 9V7  9V7  'phenylcarbamic acid      '  ligand  17  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9V7
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
 9V7  N   N  NH1   0  -0.749   1.0488  -0.6742   0.0255
 9V7  C   C  C     0   0.675   2.1631   0.0971   0.0641
 9V7  O   O  O     0  -0.489   2.1986   1.3060   0.1271
 9V7  C1  C  CR6   0   0.375  -0.2894  -0.2722   0.0325
 9V7  C2  C  CR16  0  -0.342  -1.2436  -1.2860  -0.0927
 9V7  C3  C  CR16  0  -0.245  -2.5952  -0.9883  -0.0922
 9V7  C4  C  CR16  0  -0.274  -3.0264   0.3262   0.0326
 9V7  C5  C  CR16  0  -0.244  -2.0797   1.3315   0.1576
 9V7  C6  C  CR16  0  -0.318  -0.7192   1.0491   0.1595
 9V7  O1  O  OH1   0  -0.616   3.2507  -0.6752   0.0222
 9V7  H1  H  HNH1  0   0.418   1.1988  -1.6703  -0.0379
 9V7  H2  H  HCR6  0   0.269  -0.9226  -2.3165  -0.1933
 9V7  H3  H  HCR6  0   0.260  -3.3135  -1.7917  -0.1912
 9V7  H4  H  HCR6  0   0.255  -4.0826   0.5598   0.0330
 9V7  H5  H  HCR6  0   0.258  -2.3953   2.3622   0.2580
 9V7  H6  H  HCR6  0   0.280  -0.0125   1.8562   0.2591
 9V7  H7  H  HOH1  0   0.489   4.0391  -0.1167   0.0484

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
 9V7  C5  C4  aromatic  1.387  0.020  1.387
 9V7  C5  C6  aromatic  1.389  0.020  1.389
 9V7  C4  C3  aromatic  1.389  0.020  1.389
 9V7  O   C   double    1.211  0.020  1.211
 9V7  C6  C1  aromatic  1.395  0.020  1.395
 9V7  C3  C2  aromatic  1.384  0.020  1.384
 9V7  C1  C2  aromatic  1.398  0.020  1.398
 9V7  C1  N   single    1.397  0.020  1.397
 9V7  C   N   single    1.356  0.020  1.356
 9V7  C   O1  single    1.335  0.020  1.335
 9V7  N   H1  single    0.860  0.020  1.020
 9V7  C2  H2  single    0.930  0.020  1.080
 9V7  C3  H3  single    0.930  0.020  1.080
 9V7  C4  H4  single    0.930  0.020  1.080
 9V7  C5  H5  single    0.930  0.020  1.080
 9V7  C6  H6  single    0.930  0.020  1.080
 9V7  O1  H7  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
 9V7  H1  N   C1  115.25  3.000
 9V7  H1  N   C   116.17  3.000
 9V7  C1  N   C   128.56  3.000
 9V7  O1  C   O   123.74  3.000
 9V7  O1  C   N   109.86  3.000
 9V7  O   C   N   126.40  3.000
 9V7  C6  C1  C2  118.99  3.000
 9V7  C2  C1  N   116.40  3.000
 9V7  C6  C1  N   124.60  3.000
 9V7  H2  C2  C3  119.59  3.000
 9V7  H2  C2  C1  119.71  3.000
 9V7  C3  C2  C1  120.71  3.000
 9V7  H3  C3  C4  120.31  3.000
 9V7  H3  C3  C2  119.24  3.000
 9V7  C4  C3  C2  120.45  3.000
 9V7  H4  C4  C5  120.67  3.000
 9V7  H4  C4  C3  120.50  3.000
 9V7  C5  C4  C3  118.84  3.000
 9V7  H5  C5  C6  118.61  3.000
 9V7  H5  C5  C4  119.97  3.000
 9V7  C6  C5  C4  121.42  3.000
 9V7  H6  C6  C5  119.35  3.000
 9V7  H6  C6  C1  121.05  3.000
 9V7  C5  C6  C1  119.60  3.000
 9V7  H7  O1  C   109.24  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
 9V7  CONST_01  C4  C5  C6  C1    0.00  0.0  0
 9V7  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 9V7  CONST_03  C5  C4  C3  C2    0.00  0.0  0
 9V7  CONST_04  C5  C6  C1  C2    0.00  0.0  0
 9V7  CONST_05  C6  C5  C4  C3    0.00  0.0  0
 9V7  CONST_06  C6  C1  C2  C3    0.00  0.0  0
 9V7  CONST_07  C5  C6  C1  N   180.00  0.0  0
 9V7  CONST_08  C3  C2  C1  N   180.00  0.0  0
 9V7  CONST_09  H5  C5  C6  C1  180.00  0.0  0
 9V7  CONST_10  H3  C3  C2  C1  180.00  0.0  0
 9V7  CONST_11  H4  C4  C3  C2  180.00  0.0  0
 9V7  CONST_12  H6  C6  C1  C2  180.00  0.0  0
 9V7  CONST_13  H2  C2  C3  C4  180.00  0.0  0
 9V7  CONST_14  C6  C1  N   C     0.00  0.0  0
 9V7  CONST_15  C2  C1  N   C   180.00  0.0  0
 9V7  CONST_16  H1  N   C1  C2    0.00  0.0  0
 9V7  CONST_17  C1  N   C   O     0.00  0.0  0
 9V7  CONST_18  O1  C   N   C1  180.00  0.0  0
 9V7  CONST_19  H7  O1  C   N   180.00  0.0  0

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
 9V7  plan-1  N   0.020
 9V7  plan-1  C1  0.020
 9V7  plan-1  C2  0.020
 9V7  plan-1  C3  0.020
 9V7  plan-1  C4  0.020
 9V7  plan-1  C5  0.020
 9V7  plan-1  C6  0.020
 9V7  plan-1  H2  0.020
 9V7  plan-1  H3  0.020
 9V7  plan-1  H4  0.020
 9V7  plan-1  H5  0.020
 9V7  plan-1  H6  0.020
 9V7  plan-2  N   0.020
 9V7  plan-2  C   0.020
 9V7  plan-2  C1  0.020
 9V7  plan-2  H1  0.020
 9V7  plan-3  N   0.020
 9V7  plan-3  C   0.020
 9V7  plan-3  O   0.020
 9V7  plan-3  O1  0.020
 9V7  plan-3  H7  0.020

