# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:09:59 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cc([nH]c1C)c2ccccc2N
#
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
 88Y  88Y  1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one  ligand  30  16  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_88Y
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
 88Y  C4   C  CR16  0  -0.322   3.7421   1.0074  -0.2078
 88Y  C5   C  CR15  0  -0.450  -0.8022   0.7625   0.2537
 88Y  C6   C  CR6   0   0.013   1.6272  -0.1270   0.0812
 88Y  C7   C  CR5   0  -0.123  -2.0702   0.1283   0.1091
 88Y  C8   C  CR6   0   0.243   2.3456   1.0251  -0.3042
 88Y  C10  C  CR5   0   0.354  -1.8281  -1.1994  -0.2291
 88Y  C13  C  CH3   0  -0.790  -3.4181   2.2010   0.6157
 88Y  C1   C  CR16  0  -0.276   3.7193  -1.2478   0.6230
 88Y  C2   C  CR16  0  -0.260   4.4204  -0.1079   0.2502
 88Y  C3   C  CR16  0  -0.318   2.3373  -1.2409   0.5369
 88Y  C9   C  CR5   0   0.331   0.1679  -0.1775   0.0121
 88Y  C12  C  CH3   0  -0.728  -2.7503  -2.3270  -0.5232
 88Y  N14  N  NR15  0  -0.673  -0.4915  -1.3513  -0.2760
 88Y  N15  N  NH2   0  -0.858   1.7047   2.1681  -0.7343
 88Y  O16  O  O     0  -0.431  -4.4125   0.0919   0.1344
 88Y  H1   H  HCR6  0   0.257   4.2976   1.8877  -0.5104
 88Y  H2   H  HCR5  0   0.260  -0.6275   1.7857   0.5460
 88Y  H3   H  HCH3  0   0.262  -2.9993   2.7896  -0.2033
 88Y  H4   H  HCH3  0   0.259  -4.4394   2.5307   0.7945
 88Y  H5   H  HCH3  0   0.258  -2.8165   2.4172   1.4998
 88Y  H6   H  HCR6  0   0.248   4.2373  -2.1252   0.9856
 88Y  H7   H  HCR6  0   0.253   5.5010  -0.0852   0.3099
 88Y  H8   H  HCR6  0   0.249   1.7899  -2.1203   0.8546
 88Y  H9   H  HCH3  0   0.256  -3.3875  -2.1062  -1.3790
 88Y  H10  H  HCH3  0   0.247  -2.1923  -3.2360  -0.7433
 88Y  H11  H  HCH3  0   0.256  -3.4083  -2.5291   0.3212
 88Y  H12  H  HNR5  0   0.414  -0.0344  -2.2102  -0.5435
 88Y  H13  H  HNH2  0   0.379   0.8264   2.0253  -1.2100
 88Y  H14  H  HNH2  0   0.381   2.2920   2.8156  -1.2362
 88Y  C11  C  C     0   0.310  -3.3821   0.7329   0.2739

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
 88Y  N15  C8   single    1.379  0.020  1.379
 88Y  C12  C10  single    1.486  0.020  1.486
 88Y  O16  C11  double    1.221  0.020  1.221
 88Y  C10  C7   aromatic  1.391  0.020  1.391
 88Y  C10  N14  aromatic  1.346  0.020  1.346
 88Y  C11  C13  single    1.508  0.020  1.508
 88Y  C11  C7   single    1.454  0.020  1.454
 88Y  C7   C5   aromatic  1.425  0.020  1.425
 88Y  N14  C9   aromatic  1.377  0.020  1.377
 88Y  C8   C6   aromatic  1.411  0.020  1.411
 88Y  C8   C4   aromatic  1.400  0.020  1.400
 88Y  C5   C9   aromatic  1.372  0.020  1.372
 88Y  C9   C6   single    1.462  0.020  1.462
 88Y  C6   C3   aromatic  1.397  0.020  1.397
 88Y  C4   C2   aromatic  1.383  0.020  1.383
 88Y  C3   C1   aromatic  1.385  0.020  1.385
 88Y  C2   C1   aromatic  1.389  0.020  1.389
 88Y  C4   H1   single    0.930  0.020  1.080
 88Y  C5   H2   single    0.930  0.020  1.080
 88Y  C13  H3   single    0.970  0.020  1.090
 88Y  C13  H4   single    0.970  0.020  1.090
 88Y  C13  H5   single    0.970  0.020  1.090
 88Y  C1   H6   single    0.930  0.020  1.080
 88Y  C2   H7   single    0.930  0.020  1.080
 88Y  C3   H8   single    0.930  0.020  1.080
 88Y  C12  H9   single    0.970  0.020  1.090
 88Y  C12  H10  single    0.970  0.020  1.090
 88Y  C12  H11  single    0.970  0.020  1.090
 88Y  N14  H12  single    0.860  0.020  1.020
 88Y  N15  H13  single    0.890  0.020  1.040
 88Y  N15  H14  single    0.890  0.020  1.040

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
 88Y  H1   C4   C2   119.73  3.000
 88Y  H1   C4   C8   118.79  3.000
 88Y  C2   C4   C8   121.47  3.000
 88Y  H2   C5   C9   125.67  3.000
 88Y  H2   C5   C7   126.43  3.000
 88Y  C9   C5   C7   107.84  3.000
 88Y  C9   C6   C3   119.68  3.000
 88Y  C3   C6   C8   118.76  3.000
 88Y  C9   C6   C8   121.56  3.000
 88Y  C11  C7   C10  125.55  3.000
 88Y  C11  C7   C5   127.32  3.000
 88Y  C10  C7   C5   107.13  3.000
 88Y  N15  C8   C6   121.67  3.000
 88Y  C6   C8   C4   118.60  3.000
 88Y  N15  C8   C4   119.71  3.000
 88Y  N14  C10  C12  121.58  3.000
 88Y  N14  C10  C7   106.79  3.000
 88Y  C12  C10  C7   131.62  3.000
 88Y  H5   C13  H4   108.93  3.000
 88Y  H5   C13  H3   106.82  3.000
 88Y  H4   C13  H3   108.66  3.000
 88Y  H5   C13  C11  111.31  3.000
 88Y  H4   C13  C11  110.78  3.000
 88Y  H3   C13  C11  110.22  3.000
 88Y  H6   C1   C3   120.20  3.000
 88Y  H6   C1   C2   120.93  3.000
 88Y  C3   C1   C2   118.87  3.000
 88Y  H7   C2   C1   120.41  3.000
 88Y  H7   C2   C4   119.40  3.000
 88Y  C1   C2   C4   120.19  3.000
 88Y  H8   C3   C1   118.81  3.000
 88Y  H8   C3   C6   119.07  3.000
 88Y  C1   C3   C6   122.10  3.000
 88Y  N14  C9   C6   121.16  3.000
 88Y  C6   C9   C5   132.36  3.000
 88Y  N14  C9   C5   106.39  3.000
 88Y  H11  C12  H10  108.14  3.000
 88Y  H11  C12  H9   107.04  3.000
 88Y  H10  C12  H9   108.06  3.000
 88Y  H11  C12  C10  111.24  3.000
 88Y  H10  C12  C10  110.82  3.000
 88Y  H9   C12  C10  111.38  3.000
 88Y  H12  N14  C9   124.34  3.000
 88Y  H12  N14  C10  123.72  3.000
 88Y  C9   N14  C10  111.84  3.000
 88Y  H14  N15  H13  111.30  3.000
 88Y  H14  N15  C8   114.64  3.000
 88Y  H13  N15  C8   115.74  3.000
 88Y  O16  C11  C13  121.11  3.000
 88Y  C13  C11  C7   116.88  3.000
 88Y  O16  C11  C7   122.00  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
 88Y  CONST_01  C9   C6   C8   C4    180.00   0.0  0
 88Y  CONST_02  C3   C6   C8   C4      0.00   0.0  0
 88Y  CONST_03  C3   C1   C2   C4      0.00   0.0  0
 88Y  CONST_04  N14  C10  C7   C5      0.00   0.0  0
 88Y  CONST_05  C10  N14  C9   C5      0.00   0.0  0
 88Y  CONST_08  C2   C4   C8   C6      0.00   0.0  0
 88Y  CONST_09  C10  N14  C9   C6    180.00   0.0  0
 88Y  CONST_10  C7   C5   C9   C6    180.00   0.0  0
 88Y  CONST_11  C2   C1   C3   C6      0.00   0.0  0
 88Y  CONST_12  C9   N14  C10  C7      0.00   0.0  0
 88Y  CONST_13  N14  C9   C5   C7      0.00   0.0  0
 88Y  CONST_15  C1   C3   C6   C8      0.00   0.0  0
 88Y  CONST_16  C1   C2   C4   C8      0.00   0.0  0
 88Y  CONST_17  C9   C5   C7   C10     0.00   0.0  0
 88Y  CONST_18  C9   C6   C3   C1    180.00   0.0  0
 88Y  CONST_20  C12  C10  C7   C5    180.00   0.0  0
 88Y  CONST_21  N15  C8   C4   C2    180.00   0.0  0
 88Y  CONST_22  N15  C8   C6   C3    180.00   0.0  0
 88Y  CONST_23  C12  C10  N14  C9    180.00   0.0  0
 88Y  CONST_24  C11  C7   C5   C9    180.00   0.0  0
 88Y  CONST_25  N15  C8   C6   C9      0.00   0.0  0
 88Y  CONST_26  N14  C10  C7   C11   180.00   0.0  0
 88Y  CONST_27  H6   C1   C2   C4    180.00   0.0  0
 88Y  CONST_28  H12  N14  C9   C5    180.00   0.0  0
 88Y  CONST_29  H1   C4   C8   C6    180.00   0.0  0
 88Y  CONST_30  H2   C5   C9   C6      0.00   0.0  0
 88Y  CONST_31  H8   C3   C6   C8    180.00   0.0  0
 88Y  CONST_32  H7   C2   C4   C8    180.00   0.0  0
 88Y  Var_01    O16  C11  C7   C5   -179.50  30.0  2
 88Y  Var_02    H9   C12  C10  C7     60.16  30.0  2
 88Y  Var_03    H3   C13  C11  C7     64.28  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
 88Y  plan-1  C5   0.020
 88Y  plan-1  C6   0.020
 88Y  plan-1  C7   0.020
 88Y  plan-1  C10  0.020
 88Y  plan-1  C9   0.020
 88Y  plan-1  C12  0.020
 88Y  plan-1  N14  0.020
 88Y  plan-1  H2   0.020
 88Y  plan-1  H12  0.020
 88Y  plan-1  C11  0.020
 88Y  plan-2  C4   0.020
 88Y  plan-2  C6   0.020
 88Y  plan-2  C8   0.020
 88Y  plan-2  C1   0.020
 88Y  plan-2  C2   0.020
 88Y  plan-2  C3   0.020
 88Y  plan-2  C9   0.020
 88Y  plan-2  N15  0.020
 88Y  plan-2  H1   0.020
 88Y  plan-2  H6   0.020
 88Y  plan-2  H7   0.020
 88Y  plan-2  H8   0.020
 88Y  plan-3  C8   0.020
 88Y  plan-3  N15  0.020
 88Y  plan-3  H13  0.020
 88Y  plan-3  H14  0.020
 88Y  plan-4  C7   0.020
 88Y  plan-4  C13  0.020
 88Y  plan-4  O16  0.020
 88Y  plan-4  C11  0.020

