# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 18:45:57 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: N-methylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccccc1
#
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
 1MR  1MR  'N-methylaniline          '  ligand  17  8  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1MR
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
 1MR  CAA   C  CH3   0  -0.531   2.8780  -1.2500   4.9160
 1MR  NAG   N  NH1   0  -0.677   1.9227  -0.6133   4.0474
 1MR  CAH   C  CR6   0   0.358   1.8993  -0.8421   2.6970
 1MR  CAE   C  CR16  0  -0.344   0.7878  -0.4373   1.9377
 1MR  CAC   C  CR16  0  -0.246   0.7588  -0.6223   0.5677
 1MR  CAB   C  CR16  0  -0.298   1.8288  -1.2146  -0.0976
 1MR  CAD   C  CR16  0  -0.245   2.9266  -1.6221   0.6461
 1MR  CAF   C  CR16  0  -0.350   2.9697  -1.4478   2.0234
 1MR  HAA1  H  HCH3  0   0.230   3.8946  -0.9112   4.7081
 1MR  HAA2  H  HCH3  0   0.218   2.8688  -2.3436   4.8443
 1MR  HAA3  H  HCH3  0   0.255   2.6483  -0.9772   5.9430
 1MR  HNAG  H  HNH1  0   0.380   1.0313  -0.4050   4.4647
 1MR  HAE   H  HCR6  0   0.251  -0.0562   0.0255   2.4364
 1MR  HAC   H  HCR6  0   0.248  -0.1131  -0.2995   0.0121
 1MR  HAB   H  HCR6  0   0.242   1.8025  -1.3569  -1.1697
 1MR  HAD   H  HCR6  0   0.248   3.7703  -2.0893   0.1534
 1MR  HAF   H  HCR6  0   0.260   3.8422  -1.7849   2.5673

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
 1MR  CAA  NAG   single    1.440  0.020  1.440
 1MR  CAA  HAA1  single    0.970  0.020  1.090
 1MR  CAA  HAA2  single    0.970  0.020  1.090
 1MR  CAA  HAA3  single    0.970  0.020  1.090
 1MR  NAG  CAH   single    1.370  0.020  1.370
 1MR  NAG  HNAG  single    0.890  0.020  1.040
 1MR  CAH  CAE   aromatic  1.406  0.020  1.406
 1MR  CAH  CAF   aromatic  1.402  0.020  1.402
 1MR  CAE  CAC   aromatic  1.383  0.020  1.383
 1MR  CAE  HAE   single    0.930  0.020  1.080
 1MR  CAC  CAB   aromatic  1.392  0.020  1.392
 1MR  CAC  HAC   single    0.930  0.020  1.080
 1MR  CAB  CAD   aromatic  1.387  0.020  1.387
 1MR  CAB  HAB   single    0.930  0.020  1.080
 1MR  CAD  CAF   aromatic  1.389  0.020  1.389
 1MR  CAD  HAD   single    0.930  0.020  1.080
 1MR  CAF  HAF   single    0.930  0.020  1.080

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
 1MR  HAA3  CAA  HAA2  108.09  3.000
 1MR  HAA3  CAA  HAA1  107.39  3.000
 1MR  HAA2  CAA  HAA1  107.76  3.000
 1MR  HAA3  CAA  NAG   108.58  3.000
 1MR  HAA2  CAA  NAG   113.34  3.000
 1MR  HAA1  CAA  NAG   111.46  3.000
 1MR  HNAG  NAG  CAH   115.36  3.000
 1MR  HNAG  NAG  CAA   115.43  3.000
 1MR  CAH   NAG  CAA   122.16  3.000
 1MR  CAF   CAH  CAE   117.94  3.000
 1MR  CAF   CAH  NAG   122.18  3.000
 1MR  CAE   CAH  NAG   119.86  3.000
 1MR  HAE   CAE  CAC   119.77  3.000
 1MR  HAE   CAE  CAH   119.35  3.000
 1MR  CAC   CAE  CAH   120.88  3.000
 1MR  HAC   CAC  CAB   120.03  3.000
 1MR  HAC   CAC  CAE   119.03  3.000
 1MR  CAB   CAC  CAE   120.95  3.000
 1MR  HAB   CAB  CAD   120.79  3.000
 1MR  HAB   CAB  CAC   120.72  3.000
 1MR  CAD   CAB  CAC   118.49  3.000
 1MR  HAD   CAD  CAF   118.76  3.000
 1MR  HAD   CAD  CAB   119.95  3.000
 1MR  CAF   CAD  CAB   121.29  3.000
 1MR  HAF   CAF  CAD   118.97  3.000
 1MR  HAF   CAF  CAH   120.57  3.000
 1MR  CAD   CAF  CAH   120.45  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
 1MR  CONST_01  CAB   CAC  CAE  CAH    0.00   0.0  0
 1MR  CONST_02  CAB   CAD  CAF  CAH    0.00   0.0  0
 1MR  CONST_03  CAD   CAF  CAH  CAE    0.00   0.0  0
 1MR  CONST_04  CAD   CAB  CAC  CAE    0.00   0.0  0
 1MR  CONST_05  CAF   CAH  CAE  CAC    0.00   0.0  0
 1MR  CONST_06  CAF   CAD  CAB  CAC    0.00   0.0  0
 1MR  CONST_07  CAC   CAE  CAH  NAG  180.00   0.0  0
 1MR  CONST_08  CAD   CAF  CAH  NAG  180.00   0.0  0
 1MR  CONST_09  HAC   CAC  CAE  CAH  180.00   0.0  0
 1MR  CONST_10  HAD   CAD  CAF  CAH  180.00   0.0  0
 1MR  CONST_11  HAF   CAF  CAH  CAE  180.00   0.0  0
 1MR  CONST_12  HAB   CAB  CAC  CAE  180.00   0.0  0
 1MR  CONST_13  HAE   CAE  CAC  CAB  180.00   0.0  0
 1MR  CONST_14  CAE   CAH  NAG  CAA  180.00   0.0  0
 1MR  Var_01    HAA1  CAA  NAG  CAH   66.46  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
 1MR  plan-1  NAG   0.020
 1MR  plan-1  CAH   0.020
 1MR  plan-1  CAE   0.020
 1MR  plan-1  CAC   0.020
 1MR  plan-1  CAB   0.020
 1MR  plan-1  CAD   0.020
 1MR  plan-1  CAF   0.020
 1MR  plan-1  HAE   0.020
 1MR  plan-1  HAC   0.020
 1MR  plan-1  HAB   0.020
 1MR  plan-1  HAD   0.020
 1MR  plan-1  HAF   0.020
 1MR  plan-2  CAA   0.020
 1MR  plan-2  NAG   0.020
 1MR  plan-2  CAH   0.020
 1MR  plan-2  HNAG  0.020

