# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:46:40 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-1H-indole-4,7-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=O)c2n(C)c(C)c(COc3ccccc3)c2C1=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
 340  340  5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-1H-indole-4,7-dione  ligand  40  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_340
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
 340  C1    C  CR16  0  -0.547   0.8612   0.3941   3.5055
 340  C2    C  CR6   0   0.395  -0.6026   0.4138   3.4209
 340  C3    C  CR56  0   0.259  -1.1511   0.0802   2.1116
 340  C4    C  CR56  0  -0.115  -0.3746  -0.2473   1.0193
 340  C5    C  CR6   0   0.260   1.0709  -0.2848   1.1029
 340  C6    C  CR6   0   0.321   1.6446   0.0807   2.4542
 340  N7    N  NR5   0  -0.530  -2.4541   0.0258   1.7360
 340  C8    C  CR5   0   0.299  -2.5287  -0.3283   0.4178
 340  C9    C  CR5   0   0.032  -1.2446  -0.5124  -0.0611
 340  O10   O  O     0  -0.362   1.8084  -0.5854   0.1906
 340  O11   O  O     0  -0.415  -1.2917   0.6918   4.3890
 340  C12   C  CH3   0  -0.530  -3.5942   0.2970   2.5925
 340  C19   C  CH2   0  -0.321  -0.8510  -0.8915  -1.4423
 340  O20   O  O2    0  -0.467  -0.2974   0.2576  -2.0681
 340  C24   C  CR6   0   0.392   0.2739   0.1187  -3.2803
 340  C25   C  CR16  0  -0.348   0.9047   1.2538  -3.7962
 340  C26   C  CR16  0  -0.241   1.5157   1.2069  -5.0366
 340  C27   C  CR16  0  -0.283   1.5111   0.0341  -5.7860
 340  C28   C  CR16  0  -0.241   0.8813  -1.0880  -5.2728
 340  C29   C  CR16  0  -0.381   0.2608  -1.0572  -4.0275
 340  C37   C  CH3   0  -0.759  -3.8262  -0.4637  -0.2942
 340  O44   O  O2    0  -0.429   2.9633   0.0453   2.4408
 340  C45   C  CH3   0  -0.444   3.6600   0.3632   3.6365
 340  H11   H  HCR6  0   0.298   1.2763   0.6518   4.4714
 340  H121  H  HCH3  0   0.267  -3.5398   1.3055   2.9931
 340  H122  H  HCH3  0   0.274  -4.5066   0.2045   2.0135
 340  H123  H  HCH3  0   0.267  -3.6313  -0.4112   3.4162
 340  H191  H  HCH2  0   0.241  -0.1166  -1.7020  -1.4181
 340  H192  H  HCH2  0   0.242  -1.7154  -1.2545  -2.0069
 340  H251  H  HCR6  0   0.259   0.9103   2.1676  -3.2146
 340  H261  H  HCR6  0   0.256   2.0027   2.0944  -5.4199
 340  H271  H  HCR6  0   0.252   1.9929  -0.0010  -6.7539
 340  H281  H  HCR6  0   0.258   0.8673  -2.0089  -5.8419
 340  H291  H  HCR6  0   0.279  -0.2249  -1.9530  -3.6653
 340  H371  H  HCH3  0   0.267  -4.3943   0.4677  -0.2828
 340  H372  H  HCH3  0   0.272  -3.6605  -0.7281  -1.3359
 340  H373  H  HCH3  0   0.266  -4.4531  -1.2412   0.1447
 340  H451  H  HCH3  0   0.272   4.7183   0.2907   3.4042
 340  H452  H  HCH3  0   0.243   3.4311   1.3775   3.9704
 340  H453  H  HCH3  0   0.243   3.4160  -0.3405   4.4349

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
 340  C1   C2    single    1.466  0.020  1.466
 340  C1   C6    double    1.348  0.020  1.348
 340  C1   H11   single    0.930  0.020  1.080
 340  C2   C3    single    1.458  0.020  1.458
 340  C2   O11   double    1.220  0.020  1.220
 340  C3   C4    aromatic  1.380  0.020  1.380
 340  C3   N7    aromatic  1.357  0.020  1.357
 340  C4   C5    single    1.448  0.020  1.448
 340  C4   C9    aromatic  1.412  0.020  1.412
 340  C5   C6    single    1.513  0.020  1.513
 340  C5   O10   double    1.211  0.020  1.211
 340  C6   O44   single    1.319  0.020  1.319
 340  N7   C8    aromatic  1.367  0.020  1.367
 340  N7   C12   single    1.452  0.020  1.452
 340  C8   C9    aromatic  1.383  0.020  1.383
 340  C8   C37   single    1.486  0.020  1.486
 340  C9   C19   single    1.485  0.020  1.485
 340  C12  H121  single    0.970  0.020  1.090
 340  C12  H122  single    0.970  0.020  1.090
 340  C12  H123  single    0.970  0.020  1.090
 340  C19  O20   single    1.421  0.020  1.421
 340  C19  H191  single    0.970  0.020  1.090
 340  C19  H192  single    0.970  0.020  1.090
 340  O20  C24   single    1.347  0.020  1.347
 340  C24  C25   aromatic  1.397  0.020  1.397
 340  C24  C29   aromatic  1.393  0.020  1.393
 340  C25  C26   aromatic  1.383  0.020  1.383
 340  C25  H251  single    0.930  0.020  1.080
 340  C26  C27   aromatic  1.392  0.020  1.392
 340  C26  H261  single    0.930  0.020  1.080
 340  C27  C28   aromatic  1.385  0.020  1.385
 340  C27  H271  single    0.930  0.020  1.080
 340  C28  C29   aromatic  1.392  0.020  1.392
 340  C28  H281  single    0.930  0.020  1.080
 340  C29  H291  single    0.930  0.020  1.080
 340  C37  H371  single    0.970  0.020  1.090
 340  C37  H372  single    0.970  0.020  1.090
 340  C37  H373  single    0.970  0.020  1.090
 340  O44  C45   single    1.420  0.020  1.420
 340  C45  H451  single    0.970  0.020  1.090
 340  C45  H452  single    0.970  0.020  1.090
 340  C45  H453  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
 340  H11   C1   C6    121.89  3.000
 340  H11   C1   C2    115.54  3.000
 340  C6    C1   C2    122.57  3.000
 340  O11   C2   C3    123.50  3.000
 340  O11   C2   C1    121.40  3.000
 340  C3    C2   C1    115.10  3.000
 340  N7    C3   C4    108.17  3.000
 340  N7    C3   C2    128.22  3.000
 340  C4    C3   C2    123.61  3.000
 340  C9    C4   C5    130.85  3.000
 340  C9    C4   C3    107.67  3.000
 340  C5    C4   C3    121.48  3.000
 340  O10   C5   C6    120.12  3.000
 340  O10   C5   C4    124.80  3.000
 340  C6    C5   C4    115.07  3.000
 340  O44   C6   C5    111.32  3.000
 340  O44   C6   C1    126.52  3.000
 340  C5    C6   C1    122.16  3.000
 340  C12   N7   C8    125.06  3.000
 340  C12   N7   C3    125.69  3.000
 340  C8    N7   C3    109.25  3.000
 340  C37   C8   C9    129.25  3.000
 340  C37   C8   N7    122.22  3.000
 340  C9    C8   N7    108.52  3.000
 340  C19   C9   C8    127.02  3.000
 340  C19   C9   C4    126.58  3.000
 340  C8    C9   C4    106.39  3.000
 340  H123  C12  H122  108.69  3.000
 340  H123  C12  H121  109.09  3.000
 340  H122  C12  H121  108.55  3.000
 340  H123  C12  N7    110.62  3.000
 340  H122  C12  N7    109.26  3.000
 340  H121  C12  N7    110.58  3.000
 340  H192  C19  H191  107.21  3.000
 340  H192  C19  O20   110.42  3.000
 340  H191  C19  O20   110.33  3.000
 340  H192  C19  C9    110.80  3.000
 340  H191  C19  C9    110.27  3.000
 340  O20   C19  C9    107.84  3.000
 340  C24   O20  C19   118.56  3.000
 340  C29   C24  C25   119.46  3.000
 340  C29   C24  O20   124.44  3.000
 340  C25   C24  O20   116.09  3.000
 340  H251  C25  C26   120.52  3.000
 340  H251  C25  C24   119.30  3.000
 340  C26   C25  C24   120.18  3.000
 340  H261  C26  C27   120.11  3.000
 340  H261  C26  C25   119.23  3.000
 340  C27   C26  C25   120.66  3.000
 340  H271  C27  C28   120.50  3.000
 340  H271  C27  C26   120.51  3.000
 340  C28   C27  C26   118.99  3.000
 340  H281  C28  C29   118.92  3.000
 340  H281  C28  C27   120.01  3.000
 340  C29   C28  C27   121.08  3.000
 340  H291  C29  C28   118.79  3.000
 340  H291  C29  C24   121.58  3.000
 340  C28   C29  C24   119.63  3.000
 340  H373  C37  H372  107.44  3.000
 340  H373  C37  H371  107.76  3.000
 340  H372  C37  H371  107.28  3.000
 340  H373  C37  C8    111.95  3.000
 340  H372  C37  C8    110.37  3.000
 340  H371  C37  C8    111.83  3.000
 340  C45   O44  C6    118.41  3.000
 340  H453  C45  H452  109.16  3.000
 340  H453  C45  H451  109.34  3.000
 340  H452  C45  H451  109.38  3.000
 340  H453  C45  O44   111.21  3.000
 340  H452  C45  O44   111.26  3.000
 340  H451  C45  O44   106.44  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
 340  CONST_01  C8    C9   C4   C3      0.00   0.0  0
 340  CONST_02  C9    C8   N7   C3      0.00   0.0  0
 340  CONST_03  C8    N7   C3   C4      0.00   0.0  0
 340  CONST_04  N7    C8   C9   C4      0.00   0.0  0
 340  CONST_05  C9    C4   C3   N7      0.00   0.0  0
 340  CONST_06  C27   C26  C25  C24     0.00   0.0  0
 340  CONST_07  C27   C28  C29  C24     0.00   0.0  0
 340  CONST_08  C28   C29  C24  C25     0.00   0.0  0
 340  CONST_09  C28   C27  C26  C25     0.00   0.0  0
 340  CONST_10  C29   C24  C25  C26     0.00   0.0  0
 340  CONST_11  C29   C28  C27  C26     0.00   0.0  0
 340  CONST_12  C12   N7   C3   C2      0.00   0.0  0
 340  CONST_13  C19   C9   C4   C3    180.00   0.0  0
 340  CONST_14  C37   C8   N7   C3    180.00   0.0  0
 340  CONST_15  C12   N7   C3   C4    180.00   0.0  0
 340  CONST_16  C37   C8   C9   C4    180.00   0.0  0
 340  CONST_17  C19   C9   C4   C5      0.00   0.0  0
 340  CONST_18  C19   C9   C8   N7    180.00   0.0  0
 340  CONST_19  C12   N7   C8   C9    180.00   0.0  0
 340  CONST_20  C26   C25  C24  O20   180.00   0.0  0
 340  CONST_21  C28   C29  C24  O20   180.00   0.0  0
 340  CONST_22  H261  C26  C25  C24   180.00   0.0  0
 340  CONST_23  H281  C28  C29  C24   180.00   0.0  0
 340  CONST_24  H291  C29  C24  C25   180.00   0.0  0
 340  CONST_25  H271  C27  C26  C25   180.00   0.0  0
 340  CONST_26  H251  C25  C26  C27   180.00   0.0  0
 340  Var_01    O20   C19  C9   C4    -71.90  30.0  2
 340  Var_02    C25   C24  O20  C19  -174.58  30.0  2
 340  Var_03    H121  C12  N7   C3     58.93  30.0  2
 340  Var_04    H371  C37  C8   N7     59.28  30.0  2
 340  Var_05    H451  C45  O44  C6   -179.05  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
 340  plan-1  O20   0.020
 340  plan-1  C24   0.020
 340  plan-1  C25   0.020
 340  plan-1  C26   0.020
 340  plan-1  C27   0.020
 340  plan-1  C28   0.020
 340  plan-1  C29   0.020
 340  plan-1  H251  0.020
 340  plan-1  H261  0.020
 340  plan-1  H271  0.020
 340  plan-1  H281  0.020
 340  plan-1  H291  0.020
 340  plan-2  C1    0.020
 340  plan-2  C2    0.020
 340  plan-2  C3    0.020
 340  plan-2  C4    0.020
 340  plan-2  C5    0.020
 340  plan-2  C6    0.020
 340  plan-2  N7    0.020
 340  plan-2  C8    0.020
 340  plan-2  C9    0.020
 340  plan-2  O10   0.020
 340  plan-2  O11   0.020
 340  plan-2  C12   0.020
 340  plan-2  C19   0.020
 340  plan-2  C37   0.020
 340  plan-2  O44   0.020
 340  plan-2  H11   0.020

