# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:32:49 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: [(2R)-2-nitrosopropyl]benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Cc1ccccc1)N=O
#
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
 3QM  3QM  '[(2R)-2-nitrosopropyl]benzene'  ligand  22  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3QM
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
 3QM  C45  C  CR16  0  -0.312  -1.0893   0.5479  -1.0480
 3QM  C46  C  CR16  0  -0.238  -2.3699   0.9836  -0.7333
 3QM  C47  C  CR16  0  -0.271  -3.1114   0.3232   0.2373
 3QM  C48  C  CR16  0  -0.239  -2.5648  -0.7760   0.8876
 3QM  C49  C  CR16  0  -0.304  -1.2856  -1.2093   0.5679
 3QM  C44  C  CR6   0   0.130  -0.5321  -0.5543  -0.4042
 3QM  C43  C  CH2   0  -0.530   0.8669  -1.0070  -0.7177
 3QM  C41  C  CH1   0  -0.145   1.9099  -0.4216   0.2452
 3QM  C42  C  CH3   0  -0.670   3.3016  -0.9723  -0.0370
 3QM  N7   N  N     0   0.057   1.9571   1.0243  -0.0053
 3QM  O1   O  O     0  -0.272   1.6442   1.7078   0.9223
 3QM  H1   H  HCR6  0   0.249  -0.5188   1.0674  -1.8092
 3QM  H2   H  HCR6  0   0.255  -2.7884   1.8394  -1.2474
 3QM  H3   H  HCR6  0   0.255  -4.1101   0.6600   0.4830
 3QM  H4   H  HCR6  0   0.255  -3.1378  -1.2993   1.6423
 3QM  H5   H  HCR6  0   0.249  -0.8695  -2.0711   1.0776
 3QM  H6   H  HCH2  0   0.272   0.9384  -2.0945  -0.6473
 3QM  H7   H  HCH2  0   0.263   1.1366  -0.7373  -1.7422
 3QM  H8   H  HCH1  0   0.256   1.6187  -0.6127   1.2833
 3QM  H9   H  HCH3  0   0.251   4.0435  -0.5444   0.6369
 3QM  H10  H  HCH3  0   0.251   3.2994  -2.0516   0.1111
 3QM  H11  H  HCH3  0   0.240   3.6099  -0.7696  -1.0631

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
 3QM  C46  C45  aromatic  1.389  0.020  1.389
 3QM  C46  C47  aromatic  1.388  0.020  1.388
 3QM  C45  C44  aromatic  1.393  0.020  1.393
 3QM  C47  C48  aromatic  1.389  0.020  1.389
 3QM  C44  C43  single    1.503  0.020  1.503
 3QM  C44  C49  aromatic  1.394  0.020  1.394
 3QM  C43  C41  single    1.535  0.020  1.535
 3QM  C48  C49  aromatic  1.388  0.020  1.388
 3QM  C41  C42  single    1.523  0.020  1.523
 3QM  C41  N7   single    1.468  0.020  1.468
 3QM  N7   O1   double    1.194  0.020  1.194
 3QM  C45  H1   single    0.930  0.020  1.080
 3QM  C46  H2   single    0.930  0.020  1.080
 3QM  C47  H3   single    0.930  0.020  1.080
 3QM  C48  H4   single    0.930  0.020  1.080
 3QM  C49  H5   single    0.930  0.020  1.080
 3QM  C43  H6   single    0.970  0.020  1.090
 3QM  C43  H7   single    0.970  0.020  1.090
 3QM  C41  H8   single    0.970  0.020  1.090
 3QM  C42  H9   single    0.970  0.020  1.090
 3QM  C42  H10  single    0.970  0.020  1.090
 3QM  C42  H11  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
 3QM  H1   C45  C44  119.56  3.000
 3QM  H1   C45  C46  119.61  3.000
 3QM  C44  C45  C46  120.83  3.000
 3QM  H2   C46  C47  120.10  3.000
 3QM  H2   C46  C45  119.80  3.000
 3QM  C47  C46  C45  120.11  3.000
 3QM  H3   C47  C48  120.19  3.000
 3QM  H3   C47  C46  120.24  3.000
 3QM  C48  C47  C46  119.57  3.000
 3QM  H4   C48  C49  119.84  3.000
 3QM  H4   C48  C47  120.05  3.000
 3QM  C49  C48  C47  120.12  3.000
 3QM  H5   C49  C44  119.61  3.000
 3QM  H5   C49  C48  119.57  3.000
 3QM  C44  C49  C48  120.82  3.000
 3QM  C43  C44  C49  120.47  3.000
 3QM  C49  C44  C45  118.56  3.000
 3QM  C43  C44  C45  120.94  3.000
 3QM  H7   C43  H6   106.85  3.000
 3QM  H7   C43  C41  109.03  3.000
 3QM  H6   C43  C41  107.14  3.000
 3QM  H7   C43  C44  110.53  3.000
 3QM  H6   C43  C44  110.32  3.000
 3QM  C41  C43  C44  112.74  3.000
 3QM  H8   C41  N7   110.01  3.000
 3QM  H8   C41  C42  110.83  3.000
 3QM  N7   C41  C42  107.16  3.000
 3QM  H8   C41  C43  110.32  3.000
 3QM  N7   C41  C43  106.88  3.000
 3QM  C42  C41  C43  111.51  3.000
 3QM  H11  C42  H10  108.22  3.000
 3QM  H11  C42  H9   108.45  3.000
 3QM  H10  C42  H9   107.84  3.000
 3QM  H11  C42  C41  111.43  3.000
 3QM  H10  C42  C41  109.34  3.000
 3QM  H9   C42  C41  111.43  3.000
 3QM  O1   N7   C41  115.01  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
 3QM  CONST_01  C48  C47  C46  C45    0.00   0.0  0
 3QM  CONST_02  C48  C49  C44  C45    0.00   0.0  0
 3QM  CONST_03  C49  C44  C45  C46    0.00   0.0  0
 3QM  CONST_04  C49  C48  C47  C46    0.00   0.0  0
 3QM  CONST_05  C44  C45  C46  C47    0.00   0.0  0
 3QM  CONST_06  C44  C49  C48  C47    0.00   0.0  0
 3QM  CONST_07  C43  C44  C45  C46  180.00   0.0  0
 3QM  CONST_08  C43  C44  C49  C48  180.00   0.0  0
 3QM  CONST_09  H3   C47  C46  C45  180.00   0.0  0
 3QM  CONST_10  H5   C49  C44  C45  180.00   0.0  0
 3QM  CONST_11  H4   C48  C47  C46  180.00   0.0  0
 3QM  CONST_12  H1   C45  C46  C47  180.00   0.0  0
 3QM  CONST_13  H2   C46  C47  C48  180.00   0.0  0
 3QM  Var_01    C41  C43  C44  C45   94.43  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3QM  chir_01  C41  C43  C42  N7  negativ

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
 3QM  plan-1  C45  0.020
 3QM  plan-1  C46  0.020
 3QM  plan-1  C47  0.020
 3QM  plan-1  C48  0.020
 3QM  plan-1  C49  0.020
 3QM  plan-1  C44  0.020
 3QM  plan-1  C43  0.020
 3QM  plan-1  H1   0.020
 3QM  plan-1  H2   0.020
 3QM  plan-1  H3   0.020
 3QM  plan-1  H4   0.020
 3QM  plan-1  H5   0.020
 3QM  plan-2  C41  0.020
 3QM  plan-2  N7   0.020
 3QM  plan-2  O1   0.020

