# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:26:30 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@H](O)\C(=C/c1ccc(Cl)cc1)n2cncn2
#
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
 UCZ  UCZ  (1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol  ligand  38  20  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UCZ
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
 UCZ  C01   C   CH3   0  -0.662  -1.2512   1.9204   1.7653
 UCZ  C02   C   CT    0  -0.128  -1.6581   2.1012   0.3033
 UCZ  C03   C   CH3   0  -0.646  -3.1877   2.0916   0.2042
 UCZ  C04   C   CH3   0  -0.645  -1.1524   3.4677  -0.1755
 UCZ  C05   C   CH1   0   0.043  -0.9749   1.0213  -0.5704
 UCZ  C06   C   C     0   0.309  -1.1268  -0.4106  -0.1087
 UCZ  C07   C   C1    0  -0.335  -0.1387  -1.2751   0.1475
 UCZ  C08   C   CR6   0   0.092   1.3115  -1.0433   0.1460
 UCZ  C09   C   CR16  0  -0.311   1.9287   0.0460   0.7589
 UCZ  C10   C   CR16  0  -0.198   3.3058   0.2024   0.7266
 UCZ  C11   C   CR6   0  -0.050   4.0796  -0.7460   0.0784
 UCZ  C12   C   CR16  0  -0.197   3.4976  -1.8534  -0.5209
 UCZ  C13   C   CR16  0  -0.293   2.1219  -1.9982  -0.4732
 UCZ  C16   C   CR15  0   0.088  -3.0154  -1.4609   1.0955
 UCZ  C18   C   CR15  0  -0.003  -4.3677  -1.5256  -0.4848
 UCZ  N15   N   NR5   0  -0.344  -2.4447  -0.9304   0.0031
 UCZ  N17   N   N     0  -0.453  -4.2382  -1.8458   0.8218
 UCZ  N19   N   N     0  -0.241  -3.3079  -0.9713  -1.0197
 UCZ  O20   O   OH1   0  -0.650  -1.4426   1.1603  -1.8907
 UCZ  CL1   CL  CL    0  -0.122   5.7997  -0.5570   0.0305
 UCZ  H013  H   HCH3  0   0.228  -1.5615   0.9560   2.1723
 UCZ  H011  H   HCH3  0   0.235  -0.1720   2.0079   1.9033
 UCZ  H012  H   HCH3  0   0.244  -1.7133   2.6956   2.3791
 UCZ  H032  H   HCH3  0   0.227  -3.5810   2.9731   0.7149
 UCZ  H033  H   HCH3  0   0.235  -3.5317   2.1291  -0.8282
 UCZ  H031  H   HCH3  0   0.228  -3.6418   1.2248   0.6836
 UCZ  H043  H   HCH3  0   0.223  -0.0645   3.5380  -0.1033
 UCZ  H041  H   HCH3  0   0.234  -1.4356   3.6670  -1.2087
 UCZ  H042  H   HCH3  0   0.229  -1.5759   4.2614   0.4427
 UCZ  H051  H   HCH1  0   0.222   0.1018   1.2341  -0.5334
 UCZ  H071  H   H     0   0.289  -0.4263  -2.3060   0.3316
 UCZ  H091  H   HCR6  0   0.278   1.3407   0.7744   1.2979
 UCZ  H101  H   HCR6  0   0.284   3.7656   1.0527   1.2112
 UCZ  H121  H   HCR6  0   0.284   4.1067  -2.5979  -1.0150
 UCZ  H131  H   HCR6  0   0.271   1.6701  -2.8668  -0.9355
 UCZ  H181  H   HCR5  0   0.276  -5.2641  -1.7112  -1.0569
 UCZ  H201  H   HOH1  0   0.453  -0.9552   0.5528  -2.4558
 UCZ  H161  H   HCR5  0   0.308  -2.5105  -1.5295   2.0469

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
 UCZ  CL1  C11   single    1.731  0.020  1.731
 UCZ  C11  C10   aromatic  1.385  0.020  1.385
 UCZ  C11  C12   aromatic  1.387  0.020  1.387
 UCZ  C10  C09   aromatic  1.386  0.020  1.386
 UCZ  C12  C13   aromatic  1.384  0.020  1.384
 UCZ  C09  C08   aromatic  1.394  0.020  1.394
 UCZ  C13  C08   aromatic  1.397  0.020  1.397
 UCZ  C08  C07   single    1.469  0.020  1.469
 UCZ  C03  C02   single    1.533  0.020  1.533
 UCZ  C07  C06   double    1.338  0.020  1.338
 UCZ  C04  C02   single    1.534  0.020  1.534
 UCZ  C05  C02   single    1.548  0.020  1.548
 UCZ  C05  C06   single    1.512  0.020  1.512
 UCZ  C05  O20   single    1.408  0.020  1.408
 UCZ  C02  C01   single    1.528  0.020  1.528
 UCZ  C06  N15   single    1.421  0.020  1.421
 UCZ  N15  N19   aromatic  1.339  0.020  1.339
 UCZ  N15  C16   aromatic  1.342  0.020  1.342
 UCZ  N19  C18   aromatic  1.310  0.020  1.310
 UCZ  C16  N17   aromatic  1.311  0.020  1.311
 UCZ  C18  N17   aromatic  1.351  0.020  1.351
 UCZ  C01  H013  single    0.970  0.020  1.090
 UCZ  C01  H011  single    0.970  0.020  1.090
 UCZ  C01  H012  single    0.970  0.020  1.090
 UCZ  C03  H032  single    0.970  0.020  1.090
 UCZ  C03  H033  single    0.970  0.020  1.090
 UCZ  C03  H031  single    0.970  0.020  1.090
 UCZ  C04  H043  single    0.970  0.020  1.090
 UCZ  C04  H041  single    0.970  0.020  1.090
 UCZ  C04  H042  single    0.970  0.020  1.090
 UCZ  C05  H051  single    0.970  0.020  1.090
 UCZ  C07  H071  single    0.930  0.020  1.080
 UCZ  C09  H091  single    0.930  0.020  1.080
 UCZ  C10  H101  single    0.930  0.020  1.080
 UCZ  C12  H121  single    0.930  0.020  1.080
 UCZ  C13  H131  single    0.930  0.020  1.080
 UCZ  C16  H161  single    0.930  0.020  1.080
 UCZ  C18  H181  single    0.930  0.020  1.080
 UCZ  O20  H201  single    0.850  0.020  0.980

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
 UCZ  H012  C01  H011  106.89  3.000
 UCZ  H012  C01  H013  107.31  3.000
 UCZ  H011  C01  H013  107.74  3.000
 UCZ  H012  C01  C02   109.95  3.000
 UCZ  H011  C01  C02   112.00  3.000
 UCZ  H013  C01  C02   112.67  3.000
 UCZ  C05   C02  C04   107.45  3.000
 UCZ  C05   C02  C03   113.55  3.000
 UCZ  C04   C02  C03   108.32  3.000
 UCZ  C05   C02  C01   109.87  3.000
 UCZ  C04   C02  C01   108.44  3.000
 UCZ  C03   C02  C01   109.07  3.000
 UCZ  H031  C03  H033  108.23  3.000
 UCZ  H031  C03  H032  106.63  3.000
 UCZ  H033  C03  H032  107.57  3.000
 UCZ  H031  C03  C02   113.10  3.000
 UCZ  H033  C03  C02   112.11  3.000
 UCZ  H032  C03  C02   108.91  3.000
 UCZ  H042  C04  H041  107.65  3.000
 UCZ  H042  C04  H043  107.59  3.000
 UCZ  H041  C04  H043  108.04  3.000
 UCZ  H042  C04  C02   110.07  3.000
 UCZ  H041  C04  C02   111.91  3.000
 UCZ  H043  C04  C02   111.41  3.000
 UCZ  H051  C05  O20   109.77  3.000
 UCZ  H051  C05  C06   105.76  3.000
 UCZ  O20   C05  C06   110.28  3.000
 UCZ  H051  C05  C02   106.17  3.000
 UCZ  O20   C05  C02   108.29  3.000
 UCZ  C06   C05  C02   116.35  3.000
 UCZ  N15   C06  C07   115.69  3.000
 UCZ  N15   C06  C05   117.62  3.000
 UCZ  C07   C06  C05   126.61  3.000
 UCZ  H071  C07  C08   114.30  3.000
 UCZ  H071  C07  C06   116.77  3.000
 UCZ  C08   C07  C06   128.84  3.000
 UCZ  C13   C08  C09   118.17  3.000
 UCZ  C13   C08  C07   117.74  3.000
 UCZ  C09   C08  C07   124.06  3.000
 UCZ  H091  C09  C10   118.44  3.000
 UCZ  H091  C09  C08   120.35  3.000
 UCZ  C10   C09  C08   121.18  3.000
 UCZ  H101  C10  C11   120.70  3.000
 UCZ  H101  C10  C09   120.05  3.000
 UCZ  C11   C10  C09   119.25  3.000
 UCZ  CL1   C11  C12   119.48  3.000
 UCZ  C12   C11  C10   120.96  3.000
 UCZ  CL1   C11  C10   119.56  3.000
 UCZ  H121  C12  C13   120.23  3.000
 UCZ  H121  C12  C11   120.71  3.000
 UCZ  C13   C12  C11   119.06  3.000
 UCZ  H131  C13  C12   118.95  3.000
 UCZ  H131  C13  C08   119.70  3.000
 UCZ  C12   C13  C08   121.35  3.000
 UCZ  H161  C16  N17   127.00  3.000
 UCZ  H161  C16  N15   122.94  3.000
 UCZ  N17   C16  N15   110.06  3.000
 UCZ  H181  C18  N19   121.87  3.000
 UCZ  H181  C18  N17   123.45  3.000
 UCZ  N19   C18  N17   114.68  3.000
 UCZ  N19   N15  C16   109.60  3.000
 UCZ  C16   N15  C06   127.09  3.000
 UCZ  N19   N15  C06   123.30  3.000
 UCZ  C18   N17  C16   102.80  3.000
 UCZ  N15   N19  C18   102.86  3.000
 UCZ  H201  O20  C05   108.67  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
 UCZ  CONST_01  C11   C10  C09  C08     0.00   0.0  0
 UCZ  CONST_02  C11   C12  C13  C08     0.00   0.0  0
 UCZ  CONST_03  C12   C11  C10  C09     0.00   0.0  0
 UCZ  CONST_04  C12   C13  C08  C09     0.00   0.0  0
 UCZ  CONST_05  C13   C12  C11  C10     0.00   0.0  0
 UCZ  CONST_06  C13   C08  C09  C10     0.00   0.0  0
 UCZ  CONST_07  C18   N19  N15  C16     0.00   0.0  0
 UCZ  CONST_08  N19   C18  N17  C16     0.00   0.0  0
 UCZ  CONST_09  N15   C16  N17  C18     0.00   0.0  0
 UCZ  CONST_10  N17   C18  N19  N15     0.00   0.0  0
 UCZ  CONST_11  N19   N15  C16  N17     0.00   0.0  0
 UCZ  CONST_12  C18   N19  N15  C06   180.00   0.0  0
 UCZ  CONST_13  N17   C16  N15  C06   180.00   0.0  0
 UCZ  CONST_14  C10   C09  C08  C07   180.00   0.0  0
 UCZ  CONST_15  C12   C13  C08  C07   180.00   0.0  0
 UCZ  CONST_16  CL1   C11  C10  C09   180.00   0.0  0
 UCZ  CONST_17  CL1   C11  C12  C13   180.00   0.0  0
 UCZ  CONST_18  H101  C10  C09  C08   180.00   0.0  0
 UCZ  CONST_19  H121  C12  C13  C08   180.00   0.0  0
 UCZ  CONST_20  H131  C13  C08  C09   180.00   0.0  0
 UCZ  CONST_21  H091  C09  C10  C11   180.00   0.0  0
 UCZ  CONST_22  H181  C18  N17  C16   180.00   0.0  0
 UCZ  CONST_23  H161  C16  N17  C18   180.00   0.0  0
 UCZ  Var_01    N15   C06  C07  C08  -178.59   0.0  2
 UCZ  Var_02    N19   N15  C06  C05    57.85  30.0  2
 UCZ  Var_03    C09   C08  C07  C06    46.40  30.0  3
 UCZ  Var_04    H032  C03  C02  C01    66.12  30.0  3
 UCZ  Var_05    H043  C04  C02  C01    60.41  30.0  3
 UCZ  Var_06    H013  C01  C02  C03    63.37  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UCZ  chir_01  C05  C02  C06  O20  negativ

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
 UCZ  plan-1  C06   0.020
 UCZ  plan-1  C16   0.020
 UCZ  plan-1  C18   0.020
 UCZ  plan-1  N15   0.020
 UCZ  plan-1  N17   0.020
 UCZ  plan-1  N19   0.020
 UCZ  plan-1  H181  0.020
 UCZ  plan-1  H161  0.020
 UCZ  plan-2  C07   0.020
 UCZ  plan-2  C08   0.020
 UCZ  plan-2  C09   0.020
 UCZ  plan-2  C10   0.020
 UCZ  plan-2  C11   0.020
 UCZ  plan-2  C12   0.020
 UCZ  plan-2  C13   0.020
 UCZ  plan-2  CL1   0.020
 UCZ  plan-2  H091  0.020
 UCZ  plan-2  H101  0.020
 UCZ  plan-2  H121  0.020
 UCZ  plan-2  H131  0.020
 UCZ  plan-3  C05   0.020
 UCZ  plan-3  C06   0.020
 UCZ  plan-3  C07   0.020
 UCZ  plan-3  C08   0.020
 UCZ  plan-3  N15   0.020
 UCZ  plan-3  H071  0.020

