# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 22:06:00 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-propoxy-1~{H}-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc2[nH]ccc2c1
#
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
 EJC  EJC  '5-propoxy-1~{H}-indole   '  ligand  26  13  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EJC
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
 EJC  C10  C  CR16  0  -0.489   2.4362  27.3190  22.0594
 EJC  C01  C  CH3   0  -0.672   5.2004  23.3738  24.0637
 EJC  C02  C  CH2   0  -0.458   4.2271  24.3845  24.6552
 EJC  C03  C  CH2   0  -0.161   3.6985  25.3211  23.5885
 EJC  C05  C  CR6   0   0.370   2.2085  27.1717  23.4150
 EJC  C06  C  CR16  0  -0.368   1.3179  28.0312  24.0951
 EJC  C07  C  CR16  0  -0.284   0.6503  29.0400  23.4370
 EJC  C08  C  CR56  0   0.317   0.8796  29.1924  22.0701
 EJC  C09  C  CR56  0   0.084   1.7635  28.3444  21.3741
 EJC  C11  C  CR15  0  -0.427   1.7615  28.7769  20.0133
 EJC  C12  C  CR15  0  -0.029   0.9028  29.8390  19.9401
 EJC  N13  N  NR15  0  -0.677   0.3726  30.0889  21.1700
 EJC  O04  O  O2    0  -0.486   2.7935  26.2271  24.1903
 EJC  H1   H  HCR6  0   0.266   3.1128  26.6718  21.5170
 EJC  H2   H  HCH3  0   0.238   5.6012  22.7190  24.8368
 EJC  H3   H  HCH3  0   0.223   4.7154  22.7434  23.3164
 EJC  H4   H  HCH3  0   0.223   6.0443  23.8698  23.5812
 EJC  H5   H  HCH2  0   0.229   4.7247  24.9667  25.4350
 EJC  H6   H  HCH2  0   0.230   3.3928  23.8623  25.1297
 EJC  H7   H  HCH2  0   0.212   3.1982  24.7490  22.7966
 EJC  H8   H  HCH2  0   0.212   4.5303  25.8628  23.1208
 EJC  H9   H  HCR6  0   0.255   1.1628  27.8848  25.1568
 EJC  H10  H  HCR6  0   0.261  -0.0294  29.6892  23.9743
 EJC  H11  H  HCR5  0   0.244   2.3255  28.3578  19.1953
 EJC  H12  H  HCR5  0   0.279   0.6272  30.4447  19.0918
 EJC  H13  H  HNR5  0   0.408  -0.2808  30.8254  21.3761

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
 EJC  C12  C11  aromatic  1.368  0.020  1.368
 EJC  C12  N13  aromatic  1.362  0.020  1.362
 EJC  C11  C09  aromatic  1.428  0.020  1.428
 EJC  N13  C08  aromatic  1.368  0.020  1.368
 EJC  C09  C08  aromatic  1.409  0.020  1.409
 EJC  C09  C10  aromatic  1.405  0.020  1.405
 EJC  C08  C07  aromatic  1.394  0.020  1.394
 EJC  C10  C05  aromatic  1.382  0.020  1.382
 EJC  C03  O04  single    1.415  0.020  1.415
 EJC  C03  C02  single    1.515  0.020  1.515
 EJC  C05  O04  single    1.355  0.020  1.355
 EJC  C05  C06  aromatic  1.412  0.020  1.412
 EJC  C07  C06  aromatic  1.377  0.020  1.377
 EJC  C02  C01  single    1.523  0.020  1.523
 EJC  C10  H1   single    0.930  0.020  1.080
 EJC  C01  H2   single    0.970  0.020  1.090
 EJC  C01  H3   single    0.970  0.020  1.090
 EJC  C01  H4   single    0.970  0.020  1.090
 EJC  C02  H5   single    0.970  0.020  1.090
 EJC  C02  H6   single    0.970  0.020  1.090
 EJC  C03  H7   single    0.970  0.020  1.090
 EJC  C03  H8   single    0.970  0.020  1.090
 EJC  C06  H9   single    0.930  0.020  1.080
 EJC  C07  H10  single    0.930  0.020  1.080
 EJC  C11  H11  single    0.930  0.020  1.080
 EJC  C12  H12  single    0.930  0.020  1.080
 EJC  N13  H13  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
 EJC  H1   C10  C09  119.43  3.000
 EJC  H1   C10  C05  122.06  3.000
 EJC  C09  C10  C05  118.51  3.000
 EJC  H4   C01  H3   107.67  3.000
 EJC  H4   C01  H2   107.60  3.000
 EJC  H3   C01  H2   107.59  3.000
 EJC  H4   C01  C02  111.36  3.000
 EJC  H3   C01  C02  111.42  3.000
 EJC  H2   C01  C02  111.00  3.000
 EJC  H6   C02  H5   107.00  3.000
 EJC  H6   C02  C03  109.57  3.000
 EJC  H5   C02  C03  109.39  3.000
 EJC  H6   C02  C01  109.85  3.000
 EJC  H5   C02  C01  109.86  3.000
 EJC  C03  C02  C01  111.09  3.000
 EJC  H8   C03  H7   107.18  3.000
 EJC  H8   C03  O04  110.49  3.000
 EJC  H7   C03  O04  110.43  3.000
 EJC  H8   C03  C02  109.93  3.000
 EJC  H7   C03  C02  110.18  3.000
 EJC  O04  C03  C02  108.64  3.000
 EJC  O04  C05  C06  114.90  3.000
 EJC  C06  C05  C10  120.74  3.000
 EJC  O04  C05  C10  124.36  3.000
 EJC  H9   C06  C07  119.88  3.000
 EJC  H9   C06  C05  118.69  3.000
 EJC  C07  C06  C05  121.43  3.000
 EJC  H10  C07  C08  121.61  3.000
 EJC  H10  C07  C06  120.43  3.000
 EJC  C08  C07  C06  117.95  3.000
 EJC  N13  C08  C09  107.58  3.000
 EJC  C09  C08  C07  121.45  3.000
 EJC  N13  C08  C07  130.98  3.000
 EJC  C11  C09  C08  106.72  3.000
 EJC  C08  C09  C10  119.92  3.000
 EJC  C11  C09  C10  133.36  3.000
 EJC  H11  C11  C12  126.13  3.000
 EJC  H11  C11  C09  127.19  3.000
 EJC  C12  C11  C09  106.68  3.000
 EJC  H12  C12  N13  120.51  3.000
 EJC  H12  C12  C11  129.70  3.000
 EJC  N13  C12  C11  109.79  3.000
 EJC  H13  N13  C12  124.90  3.000
 EJC  H13  N13  C08  125.86  3.000
 EJC  C12  N13  C08  109.24  3.000
 EJC  C05  O04  C03  118.63  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
 EJC  CONST_01  C12  C11  C09  C10  180.00   0.0  0
 EJC  CONST_02  N13  C08  C09  C10  180.00   0.0  0
 EJC  CONST_03  C07  C08  C09  C10    0.00   0.0  0
 EJC  CONST_04  C07  C06  C05  C10    0.00   0.0  0
 EJC  CONST_05  C11  C09  C10  C05  180.00   0.0  0
 EJC  CONST_06  C08  C09  C10  C05    0.00   0.0  0
 EJC  CONST_07  C08  C07  C06  C05    0.00   0.0  0
 EJC  CONST_08  C09  C10  C05  C06    0.00   0.0  0
 EJC  CONST_09  N13  C08  C07  C06  180.00   0.0  0
 EJC  CONST_10  C09  C08  C07  C06    0.00   0.0  0
 EJC  CONST_11  C12  N13  C08  C07  180.00   0.0  0
 EJC  CONST_12  C11  C09  C08  C07  180.00   0.0  0
 EJC  CONST_13  C11  C12  N13  C08    0.00   0.0  0
 EJC  CONST_14  C12  C11  C09  C08    0.00   0.0  0
 EJC  CONST_15  N13  C12  C11  C09    0.00   0.0  0
 EJC  CONST_16  C12  N13  C08  C09    0.00   0.0  0
 EJC  CONST_17  N13  C08  C09  C11    0.00   0.0  0
 EJC  CONST_18  O04  C05  C06  C07  180.00   0.0  0
 EJC  CONST_19  O04  C05  C10  C09  180.00   0.0  0
 EJC  CONST_20  H11  C11  C09  C10    0.00   0.0  0
 EJC  CONST_21  H9   C06  C05  C10  180.00   0.0  0
 EJC  CONST_22  H10  C07  C06  C05  180.00   0.0  0
 EJC  CONST_23  H1   C10  C05  C06  180.00   0.0  0
 EJC  CONST_24  H13  N13  C08  C07    0.00   0.0  0
 EJC  CONST_25  H12  C12  N13  C08  180.00   0.0  0
 EJC  Var_01    C06  C05  O04  C03  179.86  30.0  2
 EJC  Var_02    H7   C03  O04  C05  -59.82  30.0  1
 EJC  Var_03    O04  C03  C02  C01  179.48  30.0  2
 EJC  Var_04    H2   C01  C02  C03  178.40  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
 EJC  plan-1  C10  0.020
 EJC  plan-1  C05  0.020
 EJC  plan-1  C06  0.020
 EJC  plan-1  C07  0.020
 EJC  plan-1  C08  0.020
 EJC  plan-1  C09  0.020
 EJC  plan-1  C11  0.020
 EJC  plan-1  C12  0.020
 EJC  plan-1  N13  0.020
 EJC  plan-1  O04  0.020
 EJC  plan-1  H1   0.020
 EJC  plan-1  H9   0.020
 EJC  plan-1  H10  0.020
 EJC  plan-1  H11  0.020
 EJC  plan-1  H12  0.020
 EJC  plan-1  H13  0.020

