# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 18:16:35 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
#
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
 21Y  21Y  1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one  ligand  45  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_21Y
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
 21Y  C17   C   CH2   0  -0.305  -3.7639   1.1835  -0.4481
 21Y  C20   C   CH2   0  -0.599  -7.3776  -0.0105  -0.1963
 21Y  C21   C   CH3   0  -0.650  -8.6872   0.7068   0.0809
 21Y  C24   C   CH2   0  -0.302  -3.7306  -1.5580   0.3728
 21Y  O01   O   O     0  -0.493  -1.1459  -2.5083   0.0977
 21Y  C02   C   C     0   0.558  -1.3123  -1.3057   0.2499
 21Y  C03   C   CH2   0  -0.409  -0.1128  -0.3655   0.2697
 21Y  N04   N   NH1   0  -0.703   1.0840  -1.1357   0.1674
 21Y  C05   C   CR6   0   0.338   2.3176  -0.5820   0.0574
 21Y  C06   C   CR16  0  -0.339   2.5376   0.7918   0.0869
 21Y  C07   C   CR6   0  -0.013   3.8240   1.3162  -0.0166
 21Y  CL1   CL  CL    0  -0.114   4.0247   3.0308   0.0297
 21Y  C09   C   CR6   0  -0.034   4.9103   0.4799  -0.1519
 21Y  CL2   CL  CL    0  -0.118   6.5168   1.1005  -0.2781
 21Y  C11   C   CR16  0  -0.349   4.7133  -0.9025  -0.1843
 21Y  C12   C   CR6   0   0.330   3.4461  -1.4332  -0.0791
 21Y  O13   O   O2    0  -0.475   3.1627  -2.7490  -0.0920
 21Y  C14   C   CH3   0  -0.438   4.2299  -3.6729  -0.1773
 21Y  N15   N   NT    0  -0.469  -2.5260  -0.7466   0.3980
 21Y  C16   C   CH2   0  -0.318  -2.7847   0.6687   0.5972
 21Y  N18   N   NT    0  -0.467  -4.9676   0.3770  -0.4558
 21Y  C19   C   C     0   0.570  -6.1811   0.9228  -0.1984
 21Y  O22   O   O     0  -0.500  -6.3141   2.1197   0.0169
 21Y  C23   C   CH2   0  -0.316  -4.7002  -1.0305  -0.6754
 21Y  H171  H   HCH2  0   0.275  -4.0141   2.2186  -0.2327
 21Y  H172  H   HCH2  0   0.251  -3.2957   1.1485  -1.4373
 21Y  H201  H   HCH2  0   0.266  -7.2221  -0.7955   0.5490
 21Y  H202  H   HCH2  0   0.268  -7.4336  -0.5245  -1.1600
 21Y  H213  H   HCH3  0   0.227  -8.8968   1.4705  -0.6668
 21Y  H212  H   HCH3  0   0.232  -9.5088  -0.0085   0.0630
 21Y  H1    H   HCH3  0   0.227  -8.6860   1.1861   1.0589
 21Y  H241  H   HCH2  0   0.277  -3.4739  -2.5895   0.1490
 21Y  H242  H   HCH2  0   0.253  -4.2045  -1.5341   1.3593
 21Y  H031  H   HCH2  0   0.268  -0.2116   0.3498  -0.5586
 21Y  H032  H   HCH2  0   0.272  -0.1235   0.2258   1.1934
 21Y  H041  H   HNH1  0   0.392   0.9733  -2.1284   0.0392
 21Y  H061  H   HCR6  0   0.292   1.7081   1.4769   0.1905
 21Y  H111  H   HCR6  0   0.302   5.5762  -1.5451  -0.2891
 21Y  H143  H   HCH3  0   0.233   4.9308  -3.5568   0.6530
 21Y  H141  H   HCH3  0   0.265   3.7853  -4.6633  -0.1284
 21Y  H142  H   HCH3  0   0.233   4.7759  -3.5776  -1.1189
 21Y  H162  H   HCH2  0   0.283  -1.8712   1.2534   0.5376
 21Y  H161  H   HCH2  0   0.260  -3.2004   0.8202   1.5982
 21Y  H232  H   HCH2  0   0.255  -4.2691  -1.1650  -1.6727
 21Y  H231  H   HCH2  0   0.283  -5.6120  -1.6188  -0.6408

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
 21Y  C14  O13   single    1.414  0.020  1.414
 21Y  O13  C12   single    1.346  0.020  1.346
 21Y  C11  C12   aromatic  1.378  0.020  1.378
 21Y  C11  C09   aromatic  1.397  0.020  1.397
 21Y  C12  C05   aromatic  1.420  0.020  1.420
 21Y  CL2  C09   single    1.727  0.020  1.727
 21Y  C09  C07   aromatic  1.378  0.020  1.378
 21Y  C05  N04   single    1.357  0.020  1.357
 21Y  C05  C06   aromatic  1.392  0.020  1.392
 21Y  N04  C03   single    1.427  0.020  1.427
 21Y  C07  C06   aromatic  1.393  0.020  1.393
 21Y  C07  CL1   single    1.727  0.020  1.727
 21Y  C03  C02   single    1.524  0.020  1.524
 21Y  O01  C02   double    1.224  0.020  1.224
 21Y  C02  N15   single    1.344  0.020  1.344
 21Y  N15  C24   single    1.453  0.020  1.453
 21Y  N15  C16   single    1.453  0.020  1.453
 21Y  C24  C23   single    1.522  0.020  1.522
 21Y  C16  C17   single    1.522  0.020  1.522
 21Y  C23  N18   single    1.449  0.020  1.449
 21Y  C17  N18   single    1.449  0.020  1.449
 21Y  N18  C19   single    1.355  0.020  1.355
 21Y  C19  O22   double    1.223  0.020  1.223
 21Y  C19  C20   single    1.517  0.020  1.517
 21Y  C21  C20   single    1.519  0.020  1.519
 21Y  C17  H171  single    0.970  0.020  1.090
 21Y  C17  H172  single    0.970  0.020  1.090
 21Y  C20  H201  single    0.970  0.020  1.090
 21Y  C20  H202  single    0.970  0.020  1.090
 21Y  C21  H213  single    0.970  0.020  1.090
 21Y  C21  H212  single    0.970  0.020  1.090
 21Y  C21  H1    single    0.970  0.020  1.090
 21Y  C24  H241  single    0.970  0.020  1.090
 21Y  C24  H242  single    0.970  0.020  1.090
 21Y  C03  H031  single    0.970  0.020  1.090
 21Y  C03  H032  single    0.970  0.020  1.090
 21Y  N04  H041  single    0.860  0.020  1.020
 21Y  C06  H061  single    0.930  0.020  1.080
 21Y  C11  H111  single    0.930  0.020  1.080
 21Y  C14  H143  single    0.970  0.020  1.090
 21Y  C14  H141  single    0.970  0.020  1.090
 21Y  C14  H142  single    0.970  0.020  1.090
 21Y  C16  H162  single    0.970  0.020  1.090
 21Y  C16  H161  single    0.970  0.020  1.090
 21Y  C23  H232  single    0.970  0.020  1.090
 21Y  C23  H231  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
 21Y  H172  C17  H171  107.94  3.000
 21Y  H172  C17  N18   109.43  3.000
 21Y  H171  C17  N18   109.88  3.000
 21Y  H172  C17  C16   109.54  3.000
 21Y  H171  C17  C16   109.53  3.000
 21Y  N18   C17  C16   110.48  3.000
 21Y  H202  C20  H201  105.69  3.000
 21Y  H202  C20  C19   109.16  3.000
 21Y  H201  C20  C19   109.29  3.000
 21Y  H202  C20  C21   109.80  3.000
 21Y  H201  C20  C21   109.71  3.000
 21Y  C19   C20  C21   112.93  3.000
 21Y  H1    C21  H212  107.73  3.000
 21Y  H1    C21  H213  107.94  3.000
 21Y  H212  C21  H213  107.70  3.000
 21Y  H1    C21  C20   111.76  3.000
 21Y  H212  C21  C20   109.71  3.000
 21Y  H213  C21  C20   111.83  3.000
 21Y  H242  C24  H241  107.98  3.000
 21Y  H242  C24  C23   109.71  3.000
 21Y  H241  C24  C23   109.74  3.000
 21Y  H242  C24  N15   109.34  3.000
 21Y  H241  C24  N15   109.75  3.000
 21Y  C23   C24  N15   110.28  3.000
 21Y  N15   C02  C03   116.91  3.000
 21Y  N15   C02  O01   123.03  3.000
 21Y  C03   C02  O01   120.06  3.000
 21Y  H032  C03  H031  106.44  3.000
 21Y  H032  C03  N04   111.07  3.000
 21Y  H031  C03  N04   111.88  3.000
 21Y  H032  C03  C02   109.62  3.000
 21Y  H031  C03  C02   108.72  3.000
 21Y  N04   C03  C02   109.04  3.000
 21Y  H041  N04  C05   119.47  3.000
 21Y  H041  N04  C03   116.68  3.000
 21Y  C05   N04  C03   123.25  3.000
 21Y  C12   C05  C06   117.92  3.000
 21Y  C06   C05  N04   123.02  3.000
 21Y  C12   C05  N04   119.06  3.000
 21Y  H061  C06  C07   118.51  3.000
 21Y  H061  C06  C05   120.43  3.000
 21Y  C07   C06  C05   121.06  3.000
 21Y  C09   C07  CL1   120.91  3.000
 21Y  CL1   C07  C06   118.63  3.000
 21Y  C09   C07  C06   120.46  3.000
 21Y  C11   C09  CL2   119.02  3.000
 21Y  CL2   C09  C07   121.51  3.000
 21Y  C11   C09  C07   119.46  3.000
 21Y  H111  C11  C12   120.84  3.000
 21Y  H111  C11  C09   118.55  3.000
 21Y  C12   C11  C09   120.61  3.000
 21Y  O13   C12  C11   124.71  3.000
 21Y  C11   C12  C05   120.48  3.000
 21Y  O13   C12  C05   114.81  3.000
 21Y  C14   O13  C12   118.70  3.000
 21Y  H142  C14  H141  108.83  3.000
 21Y  H142  C14  H143  108.97  3.000
 21Y  H141  C14  H143  108.97  3.000
 21Y  H142  C14  O13   111.85  3.000
 21Y  H141  C14  O13   106.50  3.000
 21Y  H143  C14  O13   111.64  3.000
 21Y  C16   N15  C02   125.52  3.000
 21Y  C16   N15  C24   113.51  3.000
 21Y  C02   N15  C24   120.97  3.000
 21Y  H161  C16  H162  107.16  3.000
 21Y  H161  C16  N15   109.15  3.000
 21Y  H162  C16  N15   111.54  3.000
 21Y  H161  C16  C17   109.69  3.000
 21Y  H162  C16  C17   108.74  3.000
 21Y  N15   C16  C17   110.49  3.000
 21Y  C23   N18  C19   125.81  3.000
 21Y  C19   N18  C17   121.24  3.000
 21Y  C23   N18  C17   112.83  3.000
 21Y  O22   C19  N18   121.65  3.000
 21Y  O22   C19  C20   121.05  3.000
 21Y  N18   C19  C20   117.29  3.000
 21Y  H231  C23  H232  107.05  3.000
 21Y  H231  C23  N18   111.49  3.000
 21Y  H232  C23  N18   109.27  3.000
 21Y  H231  C23  C24   108.98  3.000
 21Y  H232  C23  C24   109.51  3.000
 21Y  N18   C23  C24   110.47  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
 21Y  CONST_01  C09   C11  C12  C05     0.00   0.0  0
 21Y  CONST_02  C09   C07  C06  C05     0.00   0.0  0
 21Y  CONST_03  C11   C12  C05  C06     0.00   0.0  0
 21Y  CONST_04  C11   C09  C07  C06     0.00   0.0  0
 21Y  CONST_05  C12   C11  C09  C07     0.00   0.0  0
 21Y  CONST_06  C12   C05  C06  C07     0.00   0.0  0
 21Y  CONST_07  C11   C12  C05  N04   180.00   0.0  0
 21Y  CONST_08  C07   C06  C05  N04   180.00   0.0  0
 21Y  CONST_09  CL1   C07  C06  C05   180.00   0.0  0
 21Y  CONST_10  O13   C12  C05  C06   180.00   0.0  0
 21Y  CONST_11  CL2   C09  C07  C06   180.00   0.0  0
 21Y  CONST_12  C11   C09  C07  CL1   180.00   0.0  0
 21Y  CONST_13  O13   C12  C11  C09   180.00   0.0  0
 21Y  CONST_14  C12   C11  C09  CL2   180.00   0.0  0
 21Y  CONST_15  H111  C11  C12  C05   180.00   0.0  0
 21Y  CONST_16  H061  C06  C07  C09   180.00   0.0  0
 21Y  CONST_17  O22   C19  N18  C17     0.00   0.0  0
 21Y  CONST_18  C20   C19  N18  C17   180.00   0.0  0
 21Y  CONST_19  C23   N18  C19  C20     0.00   0.0  0
 21Y  CONST_20  C03   C02  N15  C24   180.00   0.0  0
 21Y  CONST_21  O01   C02  N15  C24     0.00   0.0  0
 21Y  CONST_22  C16   N15  C02  O01   180.00   0.0  0
 21Y  CONST_23  C16   N15  C02  C03     0.00   0.0  0
 21Y  CONST_24  C23   N18  C19  O22   180.00   0.0  0
 21Y  CONST_25  C12   C05  N04  C03   180.00   0.0  0
 21Y  CONST_26  C06   C05  N04  C03     0.00   0.0  0
 21Y  CONST_27  H041  N04  C05  C06   180.00   0.0  0
 21Y  Var_01    C24   N15  C16  C17   -54.72  30.0  1
 21Y  Var_02    C24   C23  N18  C17    56.57  30.0  1
 21Y  Var_03    N18   C23  C24  N15   -54.26  30.0  1
 21Y  Var_04    N18   C17  C16  N15    53.85  30.0  1
 21Y  Var_05    C23   C24  N15  C16    54.87  30.0  1
 21Y  Var_06    C23   N18  C17  C16   -56.31  30.0  1
 21Y  Var_07    N18   C19  C20  C21  -179.10  30.0  2
 21Y  Var_08    C05   N04  C03  C02   174.92  30.0  1
 21Y  Var_09    N15   C02  C03  N04   177.13  30.0  3
 21Y  Var_10    H143  C14  O13  C12    58.72  30.0  3
 21Y  Var_11    H213  C21  C20  C19    60.16  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
 21Y  plan-1  N04   0.020
 21Y  plan-1  C05   0.020
 21Y  plan-1  C06   0.020
 21Y  plan-1  C07   0.020
 21Y  plan-1  CL1   0.020
 21Y  plan-1  C09   0.020
 21Y  plan-1  CL2   0.020
 21Y  plan-1  C11   0.020
 21Y  plan-1  C12   0.020
 21Y  plan-1  O13   0.020
 21Y  plan-1  H061  0.020
 21Y  plan-1  H111  0.020
 21Y  plan-2  C24   0.020
 21Y  plan-2  O01   0.020
 21Y  plan-2  C02   0.020
 21Y  plan-2  C03   0.020
 21Y  plan-2  N15   0.020
 21Y  plan-2  C16   0.020
 21Y  plan-3  C17   0.020
 21Y  plan-3  C20   0.020
 21Y  plan-3  N18   0.020
 21Y  plan-3  C19   0.020
 21Y  plan-3  O22   0.020
 21Y  plan-3  C23   0.020
 21Y  plan-4  C03   0.020
 21Y  plan-4  N04   0.020
 21Y  plan-4  C05   0.020
 21Y  plan-4  H041  0.020

