# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:13:53 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)n1cc(N(C(C)=O)c2cc(O)ccc2C)c3ccccc13
#
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
 UO1  UO1  N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide  ligand  42  24  .  2022-07-22  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_UO1
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
 UO1  C01  C  CH3   0  -0.820   3.0995   2.6670  -1.7167
 UO1  C02  C  C     0   0.540   3.4106   1.2522  -1.3234
 UO1  O03  O  O     0  -0.418   4.4495   0.7002  -1.5963
 UO1  N04  N  NR5   0  -0.620   2.4220   0.5810  -0.6094
 UO1  C05  C  CR15  0  -0.003   1.2106   1.1299  -0.2155
 UO1  C06  C  CR5   0   0.133   0.4879   0.2054   0.4537
 UO1  N07  N  NT    0  -0.651  -0.8214   0.3701   0.9417
 UO1  C08  C  C     0   0.501  -1.1422   0.3543   2.2731
 UO1  C09  C  CH3   0  -0.796  -0.0121   0.3720   3.2674
 UO1  O10  O  O     0  -0.469  -2.3051   0.3423   2.6321
 UO1  C11  C  CR6   0   0.264  -1.8709   0.4096  -0.0277
 UO1  C12  C  CR6   0   0.064  -2.5447   1.6033  -0.2806
 UO1  C13  C  CH3   0  -0.736  -2.2428   2.8692   0.4649
 UO1  C14  C  CR16  0  -0.305  -3.5302   1.5706  -1.2657
 UO1  C15  C  CR16  0  -0.324  -3.8356   0.4202  -1.9733
 UO1  C16  C  CR6   0   0.351  -3.1450  -0.7579  -1.7048
 UO1  C17  C  CR16  0  -0.393  -2.1608  -0.7565  -0.7235
 UO1  O18  O  OH1   0  -0.635  -3.4654  -1.8604  -2.4113
 UO1  C19  C  CR56  0   0.088   1.2612  -1.0062   0.4955
 UO1  C20  C  CR56  0   0.341   2.4709  -0.7438  -0.1675
 UO1  C21  C  CR16  0  -0.283   3.4483  -1.7266  -0.2971
 UO1  C22  C  CR16  0  -0.266   3.1784  -2.9696   0.2529
 UO1  C23  C  CR16  0  -0.259   1.9763  -3.2400   0.9146
 UO1  C24  C  CR16  0  -0.355   1.0088  -2.2612   1.0430
 UO1  H1   H  HCH3  0   0.291   3.9325   3.0678  -2.2870
 UO1  H2   H  HCH3  0   0.281   2.1990   2.7201  -2.3293
 UO1  H3   H  HCH3  0   0.283   2.9450   3.2975  -0.8402
 UO1  H4   H  HCR5  0   0.318   0.9492   2.1474  -0.4532
 UO1  H5   H  HCH3  0   0.263   0.9779   0.4860   2.8362
 UO1  H6   H  HCH3  0   0.280  -0.1827   1.1938   3.9625
 UO1  H7   H  HCH3  0   0.276  -0.0329  -0.5500   3.8489
 UO1  H8   H  HCH3  0   0.249  -2.6268   2.8346   1.4855
 UO1  H9   H  HCH3  0   0.240  -1.1720   3.0639   0.5325
 UO1  H10  H  HCH3  0   0.251  -2.7022   3.7240  -0.0291
 UO1  H11  H  HCR6  0   0.254  -4.0752   2.4793  -1.4920
 UO1  H12  H  HCR6  0   0.265  -4.6047   0.4343  -2.7351
 UO1  H13  H  HCR6  0   0.270  -1.6134  -1.6644  -0.4941
 UO1  H14  H  HOH1  0   0.475  -2.9230  -2.6076  -2.1364
 UO1  H15  H  HCR6  0   0.279   4.3827  -1.5462  -0.8027
 UO1  H16  H  HCR6  0   0.261   3.9213  -3.7512   0.1641
 UO1  H17  H  HCR6  0   0.260   1.8049  -4.2249   1.3284
 UO1  H18  H  HCR6  0   0.257   0.0755  -2.4667   1.5527

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
 UO1  C09  C08  single    1.505  0.020  1.505
 UO1  O10  C08  double    1.217  0.020  1.217
 UO1  C08  N07  single    1.370  0.020  1.370
 UO1  C13  C12  single    1.500  0.020  1.500
 UO1  N07  C11  single    1.429  0.020  1.429
 UO1  N07  C06  single    1.407  0.020  1.407
 UO1  C12  C14  aromatic  1.394  0.020  1.394
 UO1  C12  C11  aromatic  1.394  0.020  1.394
 UO1  C14  C15  aromatic  1.385  0.020  1.385
 UO1  C11  C17  aromatic  1.388  0.020  1.388
 UO1  C06  C05  aromatic  1.351  0.020  1.351
 UO1  C06  C19  aromatic  1.438  0.020  1.438
 UO1  C05  N04  aromatic  1.387  0.020  1.387
 UO1  C19  C24  aromatic  1.392  0.020  1.392
 UO1  C19  C20  aromatic  1.404  0.020  1.404
 UO1  C24  C23  aromatic  1.382  0.020  1.382
 UO1  N04  C20  aromatic  1.397  0.020  1.397
 UO1  N04  C02  single    1.392  0.020  1.392
 UO1  C15  C16  aromatic  1.392  0.020  1.392
 UO1  C17  C16  aromatic  1.390  0.020  1.390
 UO1  C01  C02  single    1.501  0.020  1.501
 UO1  C20  C21  aromatic  1.392  0.020  1.392
 UO1  C23  C22  aromatic  1.399  0.020  1.399
 UO1  C02  O03  double    1.208  0.020  1.208
 UO1  C16  O18  single    1.348  0.020  1.348
 UO1  C21  C22  aromatic  1.386  0.020  1.386
 UO1  C01  H1   single    0.970  0.020  1.090
 UO1  C01  H2   single    0.970  0.020  1.090
 UO1  C01  H3   single    0.970  0.020  1.090
 UO1  C05  H4   single    0.930  0.020  1.080
 UO1  C09  H5   single    0.970  0.020  1.090
 UO1  C09  H6   single    0.970  0.020  1.090
 UO1  C09  H7   single    0.970  0.020  1.090
 UO1  C13  H8   single    0.970  0.020  1.090
 UO1  C13  H9   single    0.970  0.020  1.090
 UO1  C13  H10  single    0.970  0.020  1.090
 UO1  C14  H11  single    0.930  0.020  1.080
 UO1  C15  H12  single    0.930  0.020  1.080
 UO1  C17  H13  single    0.930  0.020  1.080
 UO1  O18  H14  single    0.850  0.020  0.980
 UO1  C21  H15  single    0.930  0.020  1.080
 UO1  C22  H16  single    0.930  0.020  1.080
 UO1  C23  H17  single    0.930  0.020  1.080
 UO1  C24  H18  single    0.930  0.020  1.080

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
 UO1  H3   C01  H2   107.84  3.000
 UO1  H3   C01  H1   108.50  3.000
 UO1  H2   C01  H1   108.68  3.000
 UO1  H3   C01  C02  111.32  3.000
 UO1  H2   C01  C02  111.36  3.000
 UO1  H1   C01  C02  109.05  3.000
 UO1  N04  C02  O03  120.43  3.000
 UO1  O03  C02  C01  123.36  3.000
 UO1  N04  C02  C01  116.21  3.000
 UO1  C20  N04  C05  108.41  3.000
 UO1  C20  N04  C02  126.48  3.000
 UO1  C05  N04  C02  125.11  3.000
 UO1  H4   C05  C06  128.76  3.000
 UO1  H4   C05  N04  121.54  3.000
 UO1  C06  C05  N04  109.70  3.000
 UO1  C19  C06  N07  126.09  3.000
 UO1  C19  C06  C05  107.66  3.000
 UO1  N07  C06  C05  126.12  3.000
 UO1  C11  N07  C08  119.19  3.000
 UO1  C11  N07  C06  116.83  3.000
 UO1  C08  N07  C06  123.63  3.000
 UO1  O10  C08  C09  121.51  3.000
 UO1  O10  C08  N07  120.70  3.000
 UO1  C09  C08  N07  117.78  3.000
 UO1  H7   C09  H6   107.13  3.000
 UO1  H7   C09  H5   108.55  3.000
 UO1  H6   C09  H5   108.47  3.000
 UO1  H7   C09  C08  109.15  3.000
 UO1  H6   C09  C08  108.22  3.000
 UO1  H5   C09  C08  115.04  3.000
 UO1  C17  C11  C12  121.83  3.000
 UO1  C17  C11  N07  118.03  3.000
 UO1  C12  C11  N07  120.11  3.000
 UO1  C14  C12  C13  120.89  3.000
 UO1  C14  C12  C11  116.74  3.000
 UO1  C13  C12  C11  122.37  3.000
 UO1  H10  C13  H9   107.59  3.000
 UO1  H10  C13  H8   107.50  3.000
 UO1  H9   C13  H8   107.06  3.000
 UO1  H10  C13  C12  110.62  3.000
 UO1  H9   C13  C12  112.29  3.000
 UO1  H8   C13  C12  111.56  3.000
 UO1  H11  C14  C15  118.63  3.000
 UO1  H11  C14  C12  118.92  3.000
 UO1  C15  C14  C12  122.45  3.000
 UO1  H12  C15  C16  119.95  3.000
 UO1  H12  C15  C14  120.36  3.000
 UO1  C16  C15  C14  119.69  3.000
 UO1  O18  C16  C17  122.63  3.000
 UO1  O18  C16  C15  118.24  3.000
 UO1  C17  C16  C15  119.13  3.000
 UO1  H13  C17  C16  120.38  3.000
 UO1  H13  C17  C11  119.45  3.000
 UO1  C16  C17  C11  120.17  3.000
 UO1  H14  O18  C16  110.55  3.000
 UO1  C24  C19  C20  120.68  3.000
 UO1  C20  C19  C06  106.98  3.000
 UO1  C24  C19  C06  132.34  3.000
 UO1  C21  C20  C19  121.12  3.000
 UO1  C21  C20  N04  131.64  3.000
 UO1  C19  C20  N04  107.24  3.000
 UO1  H15  C21  C22  120.35  3.000
 UO1  H15  C21  C20  122.29  3.000
 UO1  C22  C21  C20  117.36  3.000
 UO1  H16  C22  C23  119.30  3.000
 UO1  H16  C22  C21  118.79  3.000
 UO1  C23  C22  C21  121.91  3.000
 UO1  H17  C23  C24  119.88  3.000
 UO1  H17  C23  C22  119.54  3.000
 UO1  C24  C23  C22  120.58  3.000
 UO1  H18  C24  C23  120.83  3.000
 UO1  H18  C24  C19  120.81  3.000
 UO1  C23  C24  C19  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
 UO1  CONST_01  C19  C06  C05  N04     0.00   0.0  0
 UO1  CONST_02  C06  C19  C20  N04     0.00   0.0  0
 UO1  CONST_03  C24  C19  C20  N04   180.00   0.0  0
 UO1  CONST_04  C22  C21  C20  N04   180.00   0.0  0
 UO1  CONST_05  C24  C19  C06  C05   180.00   0.0  0
 UO1  CONST_06  C20  C19  C06  C05     0.00   0.0  0
 UO1  CONST_07  C19  C20  N04  C05     0.00   0.0  0
 UO1  CONST_08  C21  C20  N04  C05   180.00   0.0  0
 UO1  CONST_09  C20  N04  C05  C06     0.00   0.0  0
 UO1  CONST_10  C23  C24  C19  C06   180.00   0.0  0
 UO1  CONST_11  C21  C20  C19  C06   180.00   0.0  0
 UO1  CONST_12  C15  C14  C12  C11     0.00   0.0  0
 UO1  CONST_13  C15  C16  C17  C11     0.00   0.0  0
 UO1  CONST_14  C16  C15  C14  C12     0.00   0.0  0
 UO1  CONST_15  C16  C17  C11  C12     0.00   0.0  0
 UO1  CONST_16  C17  C11  C12  C14     0.00   0.0  0
 UO1  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 UO1  CONST_18  C22  C23  C24  C19     0.00   0.0  0
 UO1  CONST_19  C22  C21  C20  C19     0.00   0.0  0
 UO1  CONST_20  C23  C24  C19  C20     0.00   0.0  0
 UO1  CONST_21  C23  C22  C21  C20     0.00   0.0  0
 UO1  CONST_22  C24  C19  C20  C21     0.00   0.0  0
 UO1  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 UO1  CONST_24  C06  C05  N04  C02   180.00   0.0  0
 UO1  CONST_25  C19  C20  N04  C02   180.00   0.0  0
 UO1  CONST_26  C21  C20  N04  C02     0.00   0.0  0
 UO1  CONST_27  N07  C06  C05  N04   180.00   0.0  0
 UO1  CONST_28  C14  C12  C11  N07   180.00   0.0  0
 UO1  CONST_29  C16  C17  C11  N07   180.00   0.0  0
 UO1  CONST_30  C24  C19  C06  N07     0.00   0.0  0
 UO1  CONST_31  C20  C19  C06  N07   180.00   0.0  0
 UO1  CONST_32  O18  C16  C17  C11   180.00   0.0  0
 UO1  CONST_33  C15  C14  C12  C13   180.00   0.0  0
 UO1  CONST_34  C17  C11  C12  C13   180.00   0.0  0
 UO1  CONST_35  O18  C16  C15  C14   180.00   0.0  0
 UO1  CONST_36  H15  C21  C20  N04     0.00   0.0  0
 UO1  CONST_37  H18  C24  C19  C06     0.00   0.0  0
 UO1  CONST_38  H11  C14  C12  C11   180.00   0.0  0
 UO1  CONST_39  H12  C15  C14  C12   180.00   0.0  0
 UO1  CONST_40  H13  C17  C11  C12   180.00   0.0  0
 UO1  CONST_41  H4   C05  C06  C19   180.00   0.0  0
 UO1  CONST_42  H17  C23  C24  C19   180.00   0.0  0
 UO1  CONST_43  H16  C22  C21  C20   180.00   0.0  0
 UO1  CONST_44  C05  N04  C02  C01     0.00   0.0  0
 UO1  CONST_45  C20  N04  C02  C01   180.00   0.0  0
 UO1  CONST_46  C05  N04  C02  O03   180.00   0.0  0
 UO1  CONST_47  C20  N04  C02  O03     0.00   0.0  0
 UO1  CONST_48  C09  C08  N07  C06     0.00   0.0  0
 UO1  CONST_49  O10  C08  N07  C06   180.00   0.0  0
 UO1  CONST_50  C11  N07  C08  C09   180.00   0.0  0
 UO1  CONST_51  C11  N07  C08  O10     0.00   0.0  0
 UO1  Var_01    C11  N07  C06  C05    71.55  30.0  2
 UO1  Var_02    C12  C11  N07  C06  -109.74  30.0  2
 UO1  Var_03    H8   C13  C12  C11   -73.48  30.0  2
 UO1  Var_04    H1   C01  C02  N04  -178.50  30.0  3
 UO1  Var_05    H5   C09  C08  N07     5.24  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
 UO1  plan-1  N07  0.020
 UO1  plan-1  C11  0.020
 UO1  plan-1  C12  0.020
 UO1  plan-1  C13  0.020
 UO1  plan-1  C14  0.020
 UO1  plan-1  C15  0.020
 UO1  plan-1  C16  0.020
 UO1  plan-1  C17  0.020
 UO1  plan-1  O18  0.020
 UO1  plan-1  H11  0.020
 UO1  plan-1  H12  0.020
 UO1  plan-1  H13  0.020
 UO1  plan-2  C01  0.020
 UO1  plan-2  C02  0.020
 UO1  plan-2  O03  0.020
 UO1  plan-2  N04  0.020
 UO1  plan-2  C05  0.020
 UO1  plan-2  C06  0.020
 UO1  plan-2  N07  0.020
 UO1  plan-2  C19  0.020
 UO1  plan-2  C20  0.020
 UO1  plan-2  C21  0.020
 UO1  plan-2  C22  0.020
 UO1  plan-2  C23  0.020
 UO1  plan-2  C24  0.020
 UO1  plan-2  H4   0.020
 UO1  plan-2  H15  0.020
 UO1  plan-2  H16  0.020
 UO1  plan-2  H17  0.020
 UO1  plan-2  H18  0.020
 UO1  plan-3  C06  0.020
 UO1  plan-3  N07  0.020
 UO1  plan-3  C08  0.020
 UO1  plan-3  C09  0.020
 UO1  plan-3  O10  0.020
 UO1  plan-3  C11  0.020

