# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:07:25 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Cn1cccc1)Oc2ccc3[nH]ccc3c2
#
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
 00G  00G  5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole  ligand  31  17  .  2021-07-27  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_00G
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
 00G  C17   C  CR15  0  -0.057  -4.5017   0.0028   1.0926
 00G  C16   C  CR15  0  -0.368  -5.6035   0.7112   0.6846
 00G  C15   C  CR15  0  -0.368  -5.5853   0.7280  -0.7341
 00G  C14   C  CR15  0  -0.057  -4.4731   0.0288  -1.1304
 00G  N13   N  NR5   0  -0.403  -3.8257  -0.4143  -0.0154
 00G  C12   C  CH2   0  -0.345  -2.5643  -1.1170  -0.0065
 00G  C11   C  CH2   0  -0.164  -1.3958  -0.1422   0.0073
 00G  O10   O  O2    0  -0.487  -0.2222  -0.9218   0.0290
 00G  C3    C  CR6   0   0.383   0.9883  -0.3047   0.0111
 00G  C2    C  CR16  0  -0.402   1.1392   1.0944   0.0250
 00G  C4    C  CR16  0  -0.456   2.0945  -1.1376  -0.0178
 00G  C5    C  CR56  0   0.076   3.3711  -0.5692  -0.0323
 00G  C9    C  CR15  0  -0.426   4.6950  -1.1084  -0.0623
 00G  C8    C  CR15  0  -0.023   5.5507  -0.0429  -0.0654
 00G  N7    N  NR15  0  -0.680   4.8443   1.1221  -0.0384
 00G  C6    C  CR56  0   0.331   3.5061   0.8372  -0.0186
 00G  C1    C  CR16  0  -0.291   2.3969   1.6724   0.0095
 00G  H17   H  HCR5  0   0.272  -4.1509  -0.2454   2.0819
 00G  H16   H  HCR5  0   0.240  -6.3444   1.1555   1.3304
 00G  H15   H  HCR5  0   0.240  -6.3087   1.1890  -1.3880
 00G  H14   H  HCR5  0   0.272  -4.0964  -0.1919  -2.1166
 00G  H12   H  HCH2  0   0.270  -2.5278  -1.7608   0.8727
 00G  H12A  H  HCH2  0   0.270  -2.5113  -1.7568  -0.8878
 00G  H11   H  HCH2  0   0.228  -1.4338   0.4976  -0.8821
 00G  H11A  H  HCH2  0   0.227  -1.4627   0.5050   0.8896
 00G  H2    H  HCR6  0   0.274   0.2777   1.7474   0.0494
 00G  H4    H  HCR6  0   0.249   1.9630  -2.2131  -0.0290
 00G  H9    H  HCR5  0   0.246   4.9759  -2.1493  -0.0805
 00G  H8    H  HCR5  0   0.281   6.6287  -0.0276  -0.0845
 00G  H1    H  HCR6  0   0.264   2.5000   2.7500   0.0200
 00G  HN7   H  HNR5  0   0.409   5.2490   2.0431  -0.0393

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
 00G  N13  C17   aromatic  1.363  0.020  1.363
 00G  C17  C16   aromatic  1.372  0.020  1.372
 00G  C17  H17   single    0.930  0.020  1.080
 00G  C15  C16   aromatic  1.419  0.020  1.419
 00G  C16  H16   single    0.930  0.020  1.080
 00G  C14  C15   aromatic  1.372  0.020  1.372
 00G  C15  H15   single    0.930  0.020  1.080
 00G  C14  N13   aromatic  1.363  0.020  1.363
 00G  C14  H14   single    0.930  0.020  1.080
 00G  C12  N13   single    1.444  0.020  1.444
 00G  C12  C11   single    1.522  0.020  1.522
 00G  C12  H12   single    0.970  0.020  1.090
 00G  C12  H12A  single    0.970  0.020  1.090
 00G  C11  O10   single    1.409  0.020  1.409
 00G  C11  H11   single    0.970  0.020  1.090
 00G  C11  H11A  single    0.970  0.020  1.090
 00G  O10  C3    single    1.359  0.020  1.359
 00G  C3   C4    aromatic  1.385  0.020  1.385
 00G  C3   C2    aromatic  1.407  0.020  1.407
 00G  C2   C1    aromatic  1.384  0.020  1.384
 00G  C2   H2    single    0.930  0.020  1.080
 00G  C4   C5    aromatic  1.397  0.020  1.397
 00G  C4   H4    single    0.930  0.020  1.080
 00G  C5   C9    aromatic  1.430  0.020  1.430
 00G  C5   C6    aromatic  1.413  0.020  1.413
 00G  C9   C8    aromatic  1.367  0.020  1.367
 00G  C9   H9    single    0.930  0.020  1.080
 00G  C8   N7    aromatic  1.363  0.020  1.363
 00G  C8   H8    single    0.930  0.020  1.080
 00G  C6   N7    aromatic  1.368  0.020  1.368
 00G  C1   C6    aromatic  1.389  0.020  1.389
 00G  C1   H1    single    0.930  0.020  1.080
 00G  N7   HN7   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
 00G  H17   C17  N13  120.91  3.000
 00G  H17   C17  C16  130.75  3.000
 00G  N13   C17  C16  108.33  3.000
 00G  H16   C16  C15  127.05  3.000
 00G  H16   C16  C17  125.90  3.000
 00G  C15   C16  C17  107.05  3.000
 00G  H15   C15  C14  125.90  3.000
 00G  H15   C15  C16  127.05  3.000
 00G  C14   C15  C16  107.05  3.000
 00G  H14   C14  N13  121.03  3.000
 00G  H14   C14  C15  130.65  3.000
 00G  N13   C14  C15  108.32  3.000
 00G  C12   N13  C14  125.31  3.000
 00G  C12   N13  C17  125.24  3.000
 00G  C14   N13  C17  109.26  3.000
 00G  H12A  C12  H12  107.68  3.000
 00G  H12A  C12  C11  110.23  3.000
 00G  H12   C12  C11  110.19  3.000
 00G  H12A  C12  N13  108.85  3.000
 00G  H12   C12  N13  108.76  3.000
 00G  C11   C12  N13  111.05  3.000
 00G  H11A  C11  H11  107.83  3.000
 00G  H11A  C11  O10  111.42  3.000
 00G  H11   C11  O10  111.36  3.000
 00G  H11A  C11  C12  109.79  3.000
 00G  H11   C11  C12  109.86  3.000
 00G  O10   C11  C12  106.58  3.000
 00G  C3    O10  C11  119.37  3.000
 00G  C4    C3   C2   120.82  3.000
 00G  C2    C3   O10  123.16  3.000
 00G  C4    C3   O10  116.02  3.000
 00G  H2    C2   C1   118.17  3.000
 00G  H2    C2   C3   121.01  3.000
 00G  C1    C2   C3   120.83  3.000
 00G  H4    C4   C5   120.96  3.000
 00G  H4    C4   C3   120.01  3.000
 00G  C5    C4   C3   119.03  3.000
 00G  C6    C5   C9   106.68  3.000
 00G  C6    C5   C4   119.47  3.000
 00G  C9    C5   C4   133.84  3.000
 00G  H9    C9   C8   126.12  3.000
 00G  H9    C9   C5   127.27  3.000
 00G  C8    C9   C5   106.61  3.000
 00G  H8    C8   N7   120.43  3.000
 00G  H8    C8   C9   129.58  3.000
 00G  N7    C8   C9   109.99  3.000
 00G  HN7   N7   C6   125.74  3.000
 00G  HN7   N7   C8   125.04  3.000
 00G  C6    N7   C8   109.22  3.000
 00G  C1    C6   N7   131.01  3.000
 00G  C1    C6   C5   121.50  3.000
 00G  N7    C6   C5   107.49  3.000
 00G  H1    C1   C6   121.52  3.000
 00G  H1    C1   C2   120.14  3.000
 00G  C6    C1   C2   118.35  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
 00G  CONST_01  C15  C14  N13  C17     0.00   0.0  0
 00G  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 00G  CONST_03  C14  N13  C17  C16     0.00   0.0  0
 00G  CONST_04  N13  C14  C15  C16     0.00   0.0  0
 00G  CONST_05  N13  C17  C16  C15     0.00   0.0  0
 00G  CONST_06  C9   C5   C4   C3    180.00   0.0  0
 00G  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 00G  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 00G  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 00G  CONST_10  C5   C6   C1   C2      0.00   0.0  0
 00G  CONST_11  N7   C6   C1   C2    180.00   0.0  0
 00G  CONST_12  C1   C2   C3   C4      0.00   0.0  0
 00G  CONST_13  C8   C9   C5   C4    180.00   0.0  0
 00G  CONST_14  N7   C6   C5   C4    180.00   0.0  0
 00G  CONST_15  C1   C6   C5   C4      0.00   0.0  0
 00G  CONST_16  N7   C8   C9   C5      0.00   0.0  0
 00G  CONST_17  C8   N7   C6   C5      0.00   0.0  0
 00G  CONST_18  N7   C6   C5   C9      0.00   0.0  0
 00G  CONST_19  C1   C6   C5   C9    180.00   0.0  0
 00G  CONST_20  C6   N7   C8   C9      0.00   0.0  0
 00G  CONST_21  C6   C5   C9   C8      0.00   0.0  0
 00G  CONST_22  C1   C6   N7   C8    180.00   0.0  0
 00G  CONST_23  C12  N13  C17  C16   180.00   0.0  0
 00G  CONST_24  C12  N13  C14  C15   180.00   0.0  0
 00G  CONST_25  C5   C4   C3   O10   180.00   0.0  0
 00G  CONST_26  C1   C2   C3   O10   180.00   0.0  0
 00G  CONST_27  H14  C14  N13  C17   180.00   0.0  0
 00G  CONST_28  H15  C15  C16  C17   180.00   0.0  0
 00G  CONST_29  H17  C17  C16  C15   180.00   0.0  0
 00G  CONST_30  H16  C16  C15  C14   180.00   0.0  0
 00G  CONST_31  H1   C1   C2   C3    180.00   0.0  0
 00G  CONST_32  H4   C4   C3   C2    180.00   0.0  0
 00G  CONST_33  H2   C2   C3   C4    180.00   0.0  0
 00G  CONST_34  H9   C9   C5   C4      0.00   0.0  0
 00G  CONST_35  H8   C8   C9   C5    180.00   0.0  0
 00G  CONST_36  HN7  N7   C6   C5    180.00   0.0  0
 00G  Var_01    C11  C12  N13  C17   -87.76  30.0  2
 00G  Var_02    C4   C3   O10  C11  -177.60  30.0  2
 00G  Var_03    O10  C11  C12  N13   179.41  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
 00G  plan-1  C17  0.020
 00G  plan-1  C16  0.020
 00G  plan-1  C15  0.020
 00G  plan-1  C14  0.020
 00G  plan-1  N13  0.020
 00G  plan-1  C12  0.020
 00G  plan-1  H17  0.020
 00G  plan-1  H16  0.020
 00G  plan-1  H15  0.020
 00G  plan-1  H14  0.020
 00G  plan-2  O10  0.020
 00G  plan-2  C3   0.020
 00G  plan-2  C2   0.020
 00G  plan-2  C4   0.020
 00G  plan-2  C5   0.020
 00G  plan-2  C9   0.020
 00G  plan-2  C8   0.020
 00G  plan-2  N7   0.020
 00G  plan-2  C6   0.020
 00G  plan-2  C1   0.020
 00G  plan-2  H2   0.020
 00G  plan-2  H4   0.020
 00G  plan-2  H9   0.020
 00G  plan-2  H8   0.020
 00G  plan-2  H1   0.020
 00G  plan-2  HN7  0.020

