# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 02:10:21 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 3-methyl-N-phenylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Nc2ccccc2)c1
#
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
 9XG  9XG  '3-methyl-N-phenylaniline '  ligand  27  14  .  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_9XG
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
 9XG  CAA  C  CH3   0  -0.724   4.5451   0.9779  -0.5703
 9XG  CAB  C  CR16  0  -0.286  -4.2537  -0.4140  -0.3112
 9XG  CAC  C  CR16  0  -0.243  -3.9601   0.8264   0.2427
 9XG  CAD  C  CR16  0  -0.247  -3.2060  -1.2304  -0.7148
 9XG  CAE  C  CR16  0  -0.234   2.2313  -1.7639   0.6458
 9XG  CAF  C  CR16  0  -0.327   3.3831  -1.0995   0.2519
 9XG  CAG  C  CR16  0  -0.350  -2.6468   1.2331   0.4071
 9XG  CAH  C  CR16  0  -0.331  -1.8861  -0.8284  -0.5701
 9XG  CAI  C  CR16  0  -0.349   0.9938  -1.1378   0.6223
 9XG  CAJ  C  CR16  0  -0.404   2.0652   0.8454  -0.2179
 9XG  CAL  C  CR6   0   0.113   3.3071   0.2259  -0.1752
 9XG  CAM  C  CR6   0   0.363  -1.5866   0.4109   0.0052
 9XG  CAN  C  CR6   0   0.384   0.8970   0.1824   0.1754
 9XG  NAK  N  NH1   0  -0.802  -0.2954   0.8880   0.1523
 9XG  HAB  H  HCH3  0   0.248   5.0591   1.3701   0.3097
 9XG  HAC  H  HCH3  0   0.244   5.2515   0.3360  -1.0961
 9XG  HAA  H  HCH3  0   0.243   4.3124   1.8251  -1.2146
 9XG  HAE  H  HCR6  0   0.254  -4.7602   1.4833   0.5599
 9XG  HAF  H  HCR6  0   0.254  -3.4138  -2.1930  -1.1644
 9XG  HAG  H  HCR6  0   0.252   2.2945  -2.7883   0.9910
 9XG  HAH  H  HCR6  0   0.241   4.3394  -1.6074   0.2832
 9XG  HAI  H  HCR6  0   0.261  -2.4319   2.1978   0.8522
 9XG  HAJ  H  HCR6  0   0.271  -1.0954  -1.4753  -0.9246
 9XG  HAK  H  HCR6  0   0.270   0.1201  -1.6714   0.9706
 9XG  HAL  H  HCR6  0   0.252   1.9948   1.8702  -0.5681
 9XG  HAM  H  HNH1  0   0.398  -0.2056   1.8907   0.1860
 9XG  HAD  H  HCR6  0   0.250  -5.2795  -0.7355  -0.4310

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
 9XG  CAB  CAC  aromatic  1.390  0.020  1.390
 9XG  CAB  CAD  aromatic  1.388  0.020  1.388
 9XG  CAC  CAG  aromatic  1.385  0.020  1.385
 9XG  CAD  CAH  aromatic  1.387  0.020  1.387
 9XG  CAG  CAM  aromatic  1.401  0.020  1.401
 9XG  CAH  CAM  aromatic  1.399  0.020  1.399
 9XG  CAM  NAK  single    1.384  0.020  1.384
 9XG  NAK  CAN  single    1.386  0.020  1.386
 9XG  CAN  CAJ  aromatic  1.400  0.020  1.400
 9XG  CAN  CAI  aromatic  1.397  0.020  1.397
 9XG  CAJ  CAL  aromatic  1.389  0.020  1.389
 9XG  CAI  CAE  aromatic  1.387  0.020  1.387
 9XG  CAL  CAA  single    1.501  0.020  1.501
 9XG  CAL  CAF  aromatic  1.395  0.020  1.395
 9XG  CAE  CAF  aromatic  1.387  0.020  1.387
 9XG  CAA  HAB  single    0.970  0.020  1.090
 9XG  CAA  HAC  single    0.970  0.020  1.090
 9XG  CAA  HAA  single    0.970  0.020  1.090
 9XG  CAB  HAD  single    0.930  0.020  1.080
 9XG  CAC  HAE  single    0.930  0.020  1.080
 9XG  CAD  HAF  single    0.930  0.020  1.080
 9XG  CAE  HAG  single    0.930  0.020  1.080
 9XG  CAF  HAH  single    0.930  0.020  1.080
 9XG  CAG  HAI  single    0.930  0.020  1.080
 9XG  CAH  HAJ  single    0.930  0.020  1.080
 9XG  CAI  HAK  single    0.930  0.020  1.080
 9XG  CAJ  HAL  single    0.930  0.020  1.080
 9XG  NAK  HAM  single    0.860  0.020  1.020

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
 9XG  HAA  CAA  HAC  108.12  3.000
 9XG  HAA  CAA  HAB  107.34  3.000
 9XG  HAC  CAA  HAB  107.17  3.000
 9XG  HAA  CAA  CAL  111.66  3.000
 9XG  HAC  CAA  CAL  111.49  3.000
 9XG  HAB  CAA  CAL  110.85  3.000
 9XG  HAD  CAB  CAD  120.58  3.000
 9XG  HAD  CAB  CAC  120.65  3.000
 9XG  CAD  CAB  CAC  118.77  3.000
 9XG  HAE  CAC  CAG  119.20  3.000
 9XG  HAE  CAC  CAB  120.14  3.000
 9XG  CAG  CAC  CAB  120.65  3.000
 9XG  HAF  CAD  CAH  118.92  3.000
 9XG  HAF  CAD  CAB  119.92  3.000
 9XG  CAH  CAD  CAB  121.15  3.000
 9XG  HAG  CAE  CAI  118.98  3.000
 9XG  HAG  CAE  CAF  119.69  3.000
 9XG  CAI  CAE  CAF  121.33  3.000
 9XG  HAH  CAF  CAL  120.17  3.000
 9XG  HAH  CAF  CAE  120.02  3.000
 9XG  CAL  CAF  CAE  119.81  3.000
 9XG  HAI  CAG  CAM  119.36  3.000
 9XG  HAI  CAG  CAC  119.88  3.000
 9XG  CAM  CAG  CAC  120.76  3.000
 9XG  HAJ  CAH  CAM  120.55  3.000
 9XG  HAJ  CAH  CAD  119.22  3.000
 9XG  CAM  CAH  CAD  120.22  3.000
 9XG  HAK  CAI  CAN  120.89  3.000
 9XG  HAK  CAI  CAE  119.51  3.000
 9XG  CAN  CAI  CAE  119.59  3.000
 9XG  HAL  CAJ  CAN  118.94  3.000
 9XG  HAL  CAJ  CAL  119.29  3.000
 9XG  CAN  CAJ  CAL  121.77  3.000
 9XG  CAJ  CAL  CAF  118.83  3.000
 9XG  CAF  CAL  CAA  120.78  3.000
 9XG  CAJ  CAL  CAA  120.39  3.000
 9XG  NAK  CAM  CAH  123.29  3.000
 9XG  NAK  CAM  CAG  118.24  3.000
 9XG  CAH  CAM  CAG  118.43  3.000
 9XG  NAK  CAN  CAJ  118.18  3.000
 9XG  CAJ  CAN  CAI  118.67  3.000
 9XG  NAK  CAN  CAI  123.10  3.000
 9XG  HAM  NAK  CAN  115.45  3.000
 9XG  HAM  NAK  CAM  115.45  3.000
 9XG  CAN  NAK  CAM  128.96  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
 9XG  CONST_01  CAM  CAG  CAC  CAB    0.00   0.0  0
 9XG  CONST_02  CAM  CAH  CAD  CAB    0.00   0.0  0
 9XG  CONST_03  CAH  CAD  CAB  CAC    0.00   0.0  0
 9XG  CONST_04  CAH  CAM  CAG  CAC    0.00   0.0  0
 9XG  CONST_05  CAG  CAC  CAB  CAD    0.00   0.0  0
 9XG  CONST_06  CAG  CAM  CAH  CAD    0.00   0.0  0
 9XG  CONST_07  CAJ  CAN  CAI  CAE    0.00   0.0  0
 9XG  CONST_08  CAJ  CAL  CAF  CAE    0.00   0.0  0
 9XG  CONST_09  CAN  CAJ  CAL  CAF    0.00   0.0  0
 9XG  CONST_10  CAN  CAI  CAE  CAF    0.00   0.0  0
 9XG  CONST_11  CAL  CAJ  CAN  CAI    0.00   0.0  0
 9XG  CONST_12  CAL  CAF  CAE  CAI    0.00   0.0  0
 9XG  CONST_13  CAN  CAJ  CAL  CAA  180.00   0.0  0
 9XG  CONST_14  CAE  CAF  CAL  CAA  180.00   0.0  0
 9XG  CONST_15  NAK  CAM  CAG  CAC  180.00   0.0  0
 9XG  CONST_16  NAK  CAM  CAH  CAD  180.00   0.0  0
 9XG  CONST_17  NAK  CAN  CAI  CAE  180.00   0.0  0
 9XG  CONST_18  NAK  CAN  CAJ  CAL  180.00   0.0  0
 9XG  CONST_19  HAI  CAG  CAC  CAB  180.00   0.0  0
 9XG  CONST_20  HAJ  CAH  CAD  CAB  180.00   0.0  0
 9XG  CONST_21  HAF  CAD  CAB  CAC  180.00   0.0  0
 9XG  CONST_22  HAE  CAC  CAB  CAD  180.00   0.0  0
 9XG  CONST_23  HAL  CAJ  CAL  CAF  180.00   0.0  0
 9XG  CONST_24  HAK  CAI  CAE  CAF  180.00   0.0  0
 9XG  CONST_25  HAD  CAB  CAC  CAG  180.00   0.0  0
 9XG  CONST_26  HAH  CAF  CAE  CAI  180.00   0.0  0
 9XG  CONST_27  HAG  CAE  CAF  CAL  180.00   0.0  0
 9XG  Var_01    CAN  NAK  CAM  CAG  161.07  30.0  2
 9XG  Var_02    CAM  NAK  CAN  CAI  -28.86  30.0  2
 9XG  Var_03    HAB  CAA  CAL  CAF  -81.88  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
 9XG  plan-1  CAB  0.020
 9XG  plan-1  CAC  0.020
 9XG  plan-1  CAD  0.020
 9XG  plan-1  CAG  0.020
 9XG  plan-1  CAH  0.020
 9XG  plan-1  CAM  0.020
 9XG  plan-1  NAK  0.020
 9XG  plan-1  HAE  0.020
 9XG  plan-1  HAF  0.020
 9XG  plan-1  HAI  0.020
 9XG  plan-1  HAJ  0.020
 9XG  plan-1  HAD  0.020
 9XG  plan-2  CAA  0.020
 9XG  plan-2  CAE  0.020
 9XG  plan-2  CAF  0.020
 9XG  plan-2  CAI  0.020
 9XG  plan-2  CAJ  0.020
 9XG  plan-2  CAL  0.020
 9XG  plan-2  CAN  0.020
 9XG  plan-2  NAK  0.020
 9XG  plan-2  HAG  0.020
 9XG  plan-2  HAH  0.020
 9XG  plan-2  HAK  0.020
 9XG  plan-2  HAL  0.020

