# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 05:18:07 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Cc2cc(ccc2N1)C(=O)NC3CCNCC3
#
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
 4ZW  4ZW  2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide  ligand  36  19  .  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_4ZW
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
 4ZW  O01  O  O     0  -0.497   0.9610  -1.6455  -1.0107
 4ZW  C02  C  C     0   0.538   0.7687  -0.5433  -0.5100
 4ZW  N03  N  NH1   0  -0.658   1.7686   0.2680  -0.1240
 4ZW  C05  C  CH1   0  -0.061   3.1730  -0.0636  -0.2620
 4ZW  C07  C  CH2   0  -0.438   3.7180  -0.7964   0.9632
 4ZW  C10  C  CH2   0  -0.321   5.2159  -1.0566   0.8056
 4ZW  N13  N  NH1   0  -0.575   5.9962   0.1378   0.5272
 4ZW  C15  C  CH2   0  -0.320   5.4760   0.8643  -0.6187
 4ZW  C18  C  CH2   0  -0.452   3.9872   1.1990  -0.5242
 4ZW  C21  C  CR6   0  -0.049  -0.6171  -0.0283  -0.3032
 4ZW  C22  C  CR16  0  -0.346  -1.6552  -0.9636  -0.2037
 4ZW  C24  C  CR56  0   0.023  -2.9453  -0.5242  -0.0303
 4ZW  C25  C  CR56  0   0.418  -3.2178   0.8445   0.0223
 4ZW  N26  N  NR15  0  -0.740  -4.5781   1.0332   0.1887
 4ZW  C28  C  CR5   0   0.518  -5.2634  -0.1472   0.2534
 4ZW  O29  O  O     0  -0.450  -6.4616  -0.2595   0.3930
 4ZW  C30  C  CH2   0  -0.622  -4.2371  -1.2613   0.1210
 4ZW  C33  C  CR16  0  -0.291  -2.2171   1.7907  -0.0933
 4ZW  C35  C  CR16  0  -0.302  -0.9143   1.3328  -0.2541
 4ZW  H1   H  HNH1  0   0.398   1.5490   1.0827   0.4270
 4ZW  H2   H  HCH1  0   0.240   3.2650  -0.7227  -1.1293
 4ZW  H3   H  HCH2  0   0.217   3.5422  -0.1877   1.8571
 4ZW  H4   H  HCH2  0   0.236   3.1853  -1.7397   1.1070
 4ZW  H5   H  HCH2  0   0.239   5.6104  -1.5318   1.7057
 4ZW  H6   H  HCH2  0   0.218   5.3742  -1.7659  -0.0145
 4ZW  H7   H  HNH1  0   0.339   5.9723   0.7425   1.3406
 4ZW  H9   H  HCH2  0   0.240   6.0555   1.7800  -0.7496
 4ZW  H10  H  HCH2  0   0.218   5.6493   0.2568  -1.5138
 4ZW  H11  H  HCH2  0   0.239   3.6509   1.6776  -1.4474
 4ZW  H12  H  HCH2  0   0.221   3.8269   1.9165   0.2892
 4ZW  H13  H  HCR6  0   0.258  -1.4401  -2.0232  -0.2563
 4ZW  H14  H  HNR5  0   0.415  -5.0240   1.9360   0.2588
 4ZW  H15  H  HCH2  0   0.307  -4.4777  -1.8965  -0.7347
 4ZW  H16  H  HCH2  0   0.307  -4.2675  -1.8987   1.0081
 4ZW  H17  H  HCR6  0   0.274  -2.4311   2.8506  -0.0692
 4ZW  H18  H  HCR6  0   0.259  -0.1309   2.0709  -0.3692

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
 4ZW  O01  C02  double    1.226  0.020  1.226
 4ZW  C10  C07  single    1.528  0.020  1.528
 4ZW  C10  N13  single    1.454  0.020  1.454
 4ZW  C07  C05  single    1.528  0.020  1.528
 4ZW  N13  C15  single    1.453  0.020  1.453
 4ZW  C05  N03  single    1.450  0.020  1.450
 4ZW  C05  C18  single    1.525  0.020  1.525
 4ZW  C02  N03  single    1.344  0.020  1.344
 4ZW  C02  C21  single    1.493  0.020  1.493
 4ZW  C22  C24  aromatic  1.374  0.020  1.374
 4ZW  C22  C21  aromatic  1.401  0.020  1.401
 4ZW  C30  C24  single    1.495  0.020  1.495
 4ZW  C30  C28  single    1.521  0.020  1.521
 4ZW  C15  C18  single    1.529  0.020  1.529
 4ZW  C24  C25  aromatic  1.397  0.020  1.397
 4ZW  C21  C35  aromatic  1.394  0.020  1.394
 4ZW  O29  C28  double    1.212  0.020  1.212
 4ZW  C28  N26  single    1.366  0.020  1.366
 4ZW  C25  N26  single    1.383  0.020  1.383
 4ZW  C25  C33  aromatic  1.382  0.020  1.382
 4ZW  C35  C33  aromatic  1.390  0.020  1.390
 4ZW  N03  H1   single    0.860  0.020  1.020
 4ZW  C05  H2   single    0.970  0.020  1.090
 4ZW  C07  H3   single    0.970  0.020  1.090
 4ZW  C07  H4   single    0.970  0.020  1.090
 4ZW  C10  H5   single    0.970  0.020  1.090
 4ZW  C10  H6   single    0.970  0.020  1.090
 4ZW  N13  H7   single    0.890  0.020  1.040
 4ZW  C15  H9   single    0.970  0.020  1.090
 4ZW  C15  H10  single    0.970  0.020  1.090
 4ZW  C18  H11  single    0.970  0.020  1.090
 4ZW  C18  H12  single    0.970  0.020  1.090
 4ZW  C22  H13  single    0.930  0.020  1.080
 4ZW  N26  H14  single    0.860  0.020  1.020
 4ZW  C30  H15  single    0.970  0.020  1.090
 4ZW  C30  H16  single    0.970  0.020  1.090
 4ZW  C33  H17  single    0.930  0.020  1.080
 4ZW  C35  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
 4ZW  C21  C02  N03  116.27  3.000
 4ZW  C21  C02  O01  120.82  3.000
 4ZW  N03  C02  O01  122.91  3.000
 4ZW  H1   N03  C05  116.62  3.000
 4ZW  H1   N03  C02  118.87  3.000
 4ZW  C05  N03  C02  123.73  3.000
 4ZW  H2   C05  C18  108.53  3.000
 4ZW  H2   C05  C07  108.48  3.000
 4ZW  C18  C05  C07  110.15  3.000
 4ZW  H2   C05  N03  107.16  3.000
 4ZW  C18  C05  N03  110.14  3.000
 4ZW  C07  C05  N03  112.26  3.000
 4ZW  H4   C07  H3   107.10  3.000
 4ZW  H4   C07  C10  110.14  3.000
 4ZW  H3   C07  C10  109.63  3.000
 4ZW  H4   C07  C05  110.22  3.000
 4ZW  H3   C07  C05  109.30  3.000
 4ZW  C10  C07  C05  110.39  3.000
 4ZW  H6   C10  H5   106.45  3.000
 4ZW  H6   C10  N13  108.12  3.000
 4ZW  H5   C10  N13  108.76  3.000
 4ZW  H6   C10  C07  109.21  3.000
 4ZW  H5   C10  C07  110.07  3.000
 4ZW  N13  C10  C07  113.95  3.000
 4ZW  H7   N13  C15  109.03  3.000
 4ZW  H7   N13  C10  108.89  3.000
 4ZW  C15  N13  C10  111.69  3.000
 4ZW  H10  C15  H9   106.45  3.000
 4ZW  H10  C15  C18  109.02  3.000
 4ZW  H9   C15  C18  109.92  3.000
 4ZW  H10  C15  N13  108.09  3.000
 4ZW  H9   C15  N13  108.90  3.000
 4ZW  C18  C15  N13  114.16  3.000
 4ZW  H12  C18  H11  107.17  3.000
 4ZW  H12  C18  C15  109.36  3.000
 4ZW  H11  C18  C15  110.08  3.000
 4ZW  H12  C18  C05  109.64  3.000
 4ZW  H11  C18  C05  110.09  3.000
 4ZW  C15  C18  C05  110.44  3.000
 4ZW  C35  C21  C22  119.43  3.000
 4ZW  C35  C21  C02  122.66  3.000
 4ZW  C22  C21  C02  117.87  3.000
 4ZW  H13  C22  C24  120.38  3.000
 4ZW  H13  C22  C21  120.19  3.000
 4ZW  C24  C22  C21  119.42  3.000
 4ZW  C30  C24  C25  108.11  3.000
 4ZW  C25  C24  C22  120.10  3.000
 4ZW  C30  C24  C22  131.80  3.000
 4ZW  C33  C25  N26  128.95  3.000
 4ZW  C33  C25  C24  121.77  3.000
 4ZW  N26  C25  C24  109.27  3.000
 4ZW  H14  N26  C28  123.21  3.000
 4ZW  H14  N26  C25  124.39  3.000
 4ZW  C28  N26  C25  112.40  3.000
 4ZW  C30  C28  O29  127.56  3.000
 4ZW  O29  C28  N26  125.56  3.000
 4ZW  C30  C28  N26  106.88  3.000
 4ZW  H16  C30  H15  106.89  3.000
 4ZW  H16  C30  C28  109.75  3.000
 4ZW  H15  C30  C28  110.22  3.000
 4ZW  H16  C30  C24  113.19  3.000
 4ZW  H15  C30  C24  113.43  3.000
 4ZW  C28  C30  C24  103.34  3.000
 4ZW  H17  C33  C35  120.71  3.000
 4ZW  H17  C33  C25  121.72  3.000
 4ZW  C35  C33  C25  117.56  3.000
 4ZW  H18  C35  C33  117.77  3.000
 4ZW  H18  C35  C21  120.51  3.000
 4ZW  C33  C35  C21  121.70  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
 4ZW  CONST_01  C25  C24  C22  C21    0.00   0.0  0
 4ZW  CONST_02  C25  C33  C35  C21    0.00   0.0  0
 4ZW  CONST_03  C33  C25  C24  C22    0.00   0.0  0
 4ZW  CONST_04  C33  C35  C21  C22    0.00   0.0  0
 4ZW  CONST_05  C35  C21  C22  C24    0.00   0.0  0
 4ZW  CONST_06  C35  C33  C25  C24    0.00   0.0  0
 4ZW  CONST_07  C30  C28  N26  C25    0.00   0.0  0
 4ZW  CONST_08  C24  C22  C21  C02  180.00   0.0  0
 4ZW  CONST_09  C33  C35  C21  C02  180.00   0.0  0
 4ZW  CONST_10  O29  C28  N26  C25  180.00   0.0  0
 4ZW  CONST_11  H17  C33  C35  C21  180.00   0.0  0
 4ZW  CONST_12  H18  C35  C21  C22  180.00   0.0  0
 4ZW  CONST_13  H13  C22  C24  C25  180.00   0.0  0
 4ZW  CONST_14  H14  N26  C28  C30  180.00   0.0  0
 4ZW  CONST_15  C21  C02  N03  C05  180.00   0.0  0
 4ZW  CONST_16  C05  N03  C02  O01    0.00   0.0  0
 4ZW  CONST_17  H1   N03  C02  C21    0.00   0.0  0
 4ZW  Var_01    N13  C10  C07  C05   54.49  30.0  1
 4ZW  Var_02    N13  C15  C18  C05  -54.10  30.0  1
 4ZW  Var_03    C15  N13  C10  C07  -53.53  30.0  1
 4ZW  Var_04    C18  C15  N13  C10   53.35  30.0  1
 4ZW  Var_05    H15  C30  C24  C22  -59.90  30.0  1
 4ZW  Var_06    C22  C21  C02  O01   23.79  30.0  2

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
 4ZW  chir_01  C05  C07  N03  C18  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
 4ZW  plan-1  O01  0.020
 4ZW  plan-1  C02  0.020
 4ZW  plan-1  N03  0.020
 4ZW  plan-1  C05  0.020
 4ZW  plan-1  C21  0.020
 4ZW  plan-1  H1   0.020
 4ZW  plan-2  C02  0.020
 4ZW  plan-2  C21  0.020
 4ZW  plan-2  C22  0.020
 4ZW  plan-2  C24  0.020
 4ZW  plan-2  C25  0.020
 4ZW  plan-2  N26  0.020
 4ZW  plan-2  C28  0.020
 4ZW  plan-2  O29  0.020
 4ZW  plan-2  C30  0.020
 4ZW  plan-2  C33  0.020
 4ZW  plan-2  C35  0.020
 4ZW  plan-2  H13  0.020
 4ZW  plan-2  H14  0.020
 4ZW  plan-2  H17  0.020
 4ZW  plan-2  H18  0.020

