# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 04:27:59 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: 1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=C(C)/c1sc(cc1)c2ccc(cc2)N3CCC3
#
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
 ZFP  ZFP  "1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine"
  ligand  38  19  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZFP
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
 ZFP  C10  C  C     0  -0.519  53.3845  24.5163  -33.0730
 ZFP  C13  C  CR5   0  -0.202  58.0548  23.8411  -42.0189
 ZFP  C15  C  CR15  0  -0.233  55.8766  24.1044  -41.2228
 ZFP  C17  C  CH3   0  -0.754  58.8195  23.6244  -44.3847
 ZFP  C01  C  CR6   0   0.117  56.0134  24.3760  -38.6919
 ZFP  C02  C  CR16  0  -0.314  54.7346  24.9127  -38.5040
 ZFP  C03  C  CR16  0  -0.323  54.1943  25.0782  -37.2446
 ZFP  C04  C  CR6   0   0.350  54.9234  24.7210  -36.0992
 ZFP  C05  C  CR16  0  -0.328  56.2097  24.1908  -36.2777
 ZFP  C06  C  CR16  0  -0.308  56.7328  24.0241  -37.5458
 ZFP  C07  C  CR5   0  -0.202  56.5496  24.1855  -40.0342
 ZFP  C09  C  C     0  -0.267  54.7924  24.2253  -33.6266
 ZFP  C11  C  C     0  -0.267  53.0011  24.9992  -34.4845
 ZFP  C14  C  CR15  0  -0.217  56.7254  23.9143  -42.3397
 ZFP  C18  C  C1    0  -0.294  60.4325  23.4767  -42.4637
 ZFP  C19  C  CH3   0  -0.710  61.6862  23.2652  -43.2419
 ZFP  N08  N  N     0  -0.494  54.4065  24.9047  -34.8553
 ZFP  S12  S  S2    0   0.178  58.2529  24.0337  -40.3065
 ZFP  H1   H  H     0   0.254  53.3641  25.3024  -32.3211
 ZFP  H2   H  H     0   0.255  52.8356  23.6534  -32.7047
 ZFP  H3   H  HCR5  0   0.255  54.7994  24.1559  -41.3002
 ZFP  H4   H  HCH3  0   0.243  58.3298  24.5560  -44.6743
 ZFP  H5   H  HCH3  0   0.254  59.6846  23.4935  -45.0285
 ZFP  H6   H  HCH3  0   0.243  58.1198  22.8158  -44.6053
 ZFP  H7   H  HCR6  0   0.248  54.1469  25.2197  -39.3602
 ZFP  H8   H  HCR6  0   0.260  53.2018  25.5004  -37.1469
 ZFP  H9   H  HCR6  0   0.260  56.8028  23.9014  -35.4192
 ZFP  H10  H  HCR6  0   0.246  57.7224  23.5909  -37.6349
 ZFP  H11  H  H     0   0.226  55.0046  23.1595  -33.7652
 ZFP  H12  H  H     0   0.237  55.6315  24.6801  -33.0958
 ZFP  H13  H  H     0   0.237  52.5743  26.0015  -34.5606
 ZFP  H14  H  H     0   0.227  52.3573  24.3041  -35.0343
 ZFP  H15  H  HCR5  0   0.259  56.3529  23.8221  -43.3501
 ZFP  H16  H  H     0   0.234  60.5835  23.4910  -41.3870
 ZFP  H17  H  HCH3  0   0.242  62.4131  24.0487  -43.0152
 ZFP  H18  H  HCH3  0   0.242  62.1568  22.3209  -42.9587
 ZFP  H19  H  HCH3  0   0.241  61.5399  23.2513  -44.3194
 ZFP  C16  C  C     0   0.122  59.1835  23.6384  -42.9271

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
 ZFP  C17  C16  single    1.502  0.020  1.502
 ZFP  C19  C18  single    1.491  0.020  1.491
 ZFP  C16  C18  double    1.342  0.020  1.342
 ZFP  C16  C13  single    1.463  0.020  1.463
 ZFP  C14  C13  aromatic  1.370  0.020  1.370
 ZFP  C14  C15  aromatic  1.416  0.020  1.416
 ZFP  C13  S12  aromatic  1.735  0.020  1.735
 ZFP  C15  C07  aromatic  1.368  0.020  1.368
 ZFP  S12  C07  aromatic  1.732  0.020  1.732
 ZFP  C07  C01  single    1.458  0.020  1.458
 ZFP  C02  C01  aromatic  1.399  0.020  1.399
 ZFP  C02  C03  aromatic  1.380  0.020  1.380
 ZFP  C01  C06  aromatic  1.398  0.020  1.398
 ZFP  C03  C04  aromatic  1.404  0.020  1.404
 ZFP  C06  C05  aromatic  1.382  0.020  1.382
 ZFP  C04  C05  aromatic  1.403  0.020  1.403
 ZFP  C04  N08  single    1.359  0.020  1.359
 ZFP  N08  C11  single    1.457  0.020  1.457
 ZFP  N08  C09  single    1.456  0.020  1.456
 ZFP  C11  C10  single    1.540  0.020  1.540
 ZFP  C09  C10  single    1.541  0.020  1.541
 ZFP  C10  H1   single    0.970  0.020  1.090
 ZFP  C10  H2   single    0.970  0.020  1.090
 ZFP  C15  H3   single    0.930  0.020  1.080
 ZFP  C17  H4   single    0.970  0.020  1.090
 ZFP  C17  H5   single    0.970  0.020  1.090
 ZFP  C17  H6   single    0.970  0.020  1.090
 ZFP  C02  H7   single    0.930  0.020  1.080
 ZFP  C03  H8   single    0.930  0.020  1.080
 ZFP  C05  H9   single    0.930  0.020  1.080
 ZFP  C06  H10  single    0.930  0.020  1.080
 ZFP  C09  H11  single    0.970  0.020  1.090
 ZFP  C09  H12  single    0.970  0.020  1.090
 ZFP  C11  H13  single    0.970  0.020  1.090
 ZFP  C11  H14  single    0.970  0.020  1.090
 ZFP  C14  H15  single    0.930  0.020  1.080
 ZFP  C18  H16  single    0.930  0.020  1.080
 ZFP  C19  H17  single    0.970  0.020  1.090
 ZFP  C19  H18  single    0.970  0.020  1.090
 ZFP  C19  H19  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
 ZFP  H2   C10  H1   109.27  3.000
 ZFP  H2   C10  C11  115.70  3.000
 ZFP  H1   C10  C11  113.71  3.000
 ZFP  H2   C10  C09  115.68  3.000
 ZFP  H1   C10  C09  113.70  3.000
 ZFP  C11  C10  C09   87.55  3.000
 ZFP  S12  C13  C16  122.70  3.000
 ZFP  S12  C13  C14  109.65  3.000
 ZFP  C16  C13  C14  127.66  3.000
 ZFP  H3   C15  C14  123.18  3.000
 ZFP  H3   C15  C07  123.33  3.000
 ZFP  C14  C15  C07  113.48  3.000
 ZFP  H6   C17  H5   107.54  3.000
 ZFP  H6   C17  H4   106.92  3.000
 ZFP  H5   C17  H4   107.63  3.000
 ZFP  H6   C17  C16  110.99  3.000
 ZFP  H5   C17  C16  112.53  3.000
 ZFP  H4   C17  C16  110.99  3.000
 ZFP  C07  C01  C06  122.18  3.000
 ZFP  C06  C01  C02  117.17  3.000
 ZFP  C07  C01  C02  120.65  3.000
 ZFP  H7   C02  C03  118.35  3.000
 ZFP  H7   C02  C01  119.90  3.000
 ZFP  C03  C02  C01  121.75  3.000
 ZFP  H8   C03  C04  120.10  3.000
 ZFP  H8   C03  C02  119.20  3.000
 ZFP  C04  C03  C02  120.70  3.000
 ZFP  N08  C04  C05  121.08  3.000
 ZFP  N08  C04  C03  120.97  3.000
 ZFP  C05  C04  C03  117.94  3.000
 ZFP  H9   C05  C06  119.21  3.000
 ZFP  H9   C05  C04  120.15  3.000
 ZFP  C06  C05  C04  120.63  3.000
 ZFP  H10  C06  C05  117.98  3.000
 ZFP  H10  C06  C01  120.20  3.000
 ZFP  C05  C06  C01  121.81  3.000
 ZFP  S12  C07  C01  121.20  3.000
 ZFP  C01  C07  C15  128.80  3.000
 ZFP  S12  C07  C15  110.00  3.000
 ZFP  H12  C09  H11  108.52  3.000
 ZFP  H12  C09  N08  114.80  3.000
 ZFP  H11  C09  N08  113.49  3.000
 ZFP  H12  C09  C10  116.67  3.000
 ZFP  H11  C09  C10  113.97  3.000
 ZFP  N08  C09  C10   88.45  3.000
 ZFP  H14  C11  H13  108.52  3.000
 ZFP  H14  C11  N08  113.46  3.000
 ZFP  H13  C11  N08  114.77  3.000
 ZFP  H14  C11  C10  114.03  3.000
 ZFP  H13  C11  C10  116.68  3.000
 ZFP  N08  C11  C10   88.44  3.000
 ZFP  H15  C14  C15  122.85  3.000
 ZFP  H15  C14  C13  123.30  3.000
 ZFP  C15  C14  C13  113.85  3.000
 ZFP  H16  C18  C19  113.71  3.000
 ZFP  H16  C18  C16  118.01  3.000
 ZFP  C19  C18  C16  128.28  3.000
 ZFP  H19  C19  H18  107.69  3.000
 ZFP  H19  C19  H17  107.72  3.000
 ZFP  H18  C19  H17  106.23  3.000
 ZFP  H19  C19  C18  113.95  3.000
 ZFP  H18  C19  C18  110.46  3.000
 ZFP  H17  C19  C18  110.45  3.000
 ZFP  C11  N08  C09   94.08  3.000
 ZFP  C09  N08  C04  127.47  3.000
 ZFP  C11  N08  C04  127.49  3.000
 ZFP  C07  S12  C13   93.02  3.000
 ZFP  C18  C16  C17  124.02  3.000
 ZFP  C18  C16  C13  121.36  3.000
 ZFP  C17  C16  C13  114.62  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
 ZFP  CONST_01  C07  C15  C14  C13     0.00   0.0  0
 ZFP  CONST_02  C15  C07  S12  C13     0.00   0.0  0
 ZFP  CONST_03  C01  C07  S12  C13   180.00   0.0  0
 ZFP  CONST_04  S12  C13  C14  C15     0.00   0.0  0
 ZFP  CONST_07  C14  C15  C07  C01   180.00   0.0  0
 ZFP  CONST_08  C04  C03  C02  C01     0.00   0.0  0
 ZFP  CONST_09  C04  C05  C06  C01     0.00   0.0  0
 ZFP  CONST_11  C05  C06  C01  C02     0.00   0.0  0
 ZFP  CONST_12  C05  C04  C03  C02     0.00   0.0  0
 ZFP  CONST_13  C07  C01  C02  C03   180.00   0.0  0
 ZFP  CONST_14  C06  C01  C02  C03     0.00   0.0  0
 ZFP  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 ZFP  CONST_16  C07  C01  C06  C05   180.00   0.0  0
 ZFP  CONST_18  C14  C13  S12  C07     0.00   0.0  0
 ZFP  CONST_19  S12  C07  C15  C14     0.00   0.0  0
 ZFP  CONST_20  N08  C04  C03  C02   180.00   0.0  0
 ZFP  CONST_21  N08  C04  C05  C06   180.00   0.0  0
 ZFP  CONST_22  C16  C13  C14  C15   180.00   0.0  0
 ZFP  CONST_23  C16  C13  S12  C07   180.00   0.0  0
 ZFP  CONST_24  H3   C15  C14  C13   180.00   0.0  0
 ZFP  CONST_25  H3   C15  C07  C01     0.00   0.0  0
 ZFP  CONST_26  H8   C03  C02  C01   180.00   0.0  0
 ZFP  CONST_27  H9   C05  C06  C01   180.00   0.0  0
 ZFP  CONST_28  H10  C06  C01  C02   180.00   0.0  0
 ZFP  CONST_29  H9   C05  C04  C03   180.00   0.0  0
 ZFP  CONST_30  H7   C02  C03  C04   180.00   0.0  0
 ZFP  CONST_31  H10  C06  C05  C04   180.00   0.0  0
 ZFP  CONST_32  H8   C03  C04  C05   180.00   0.0  0
 ZFP  CONST_33  H7   C02  C01  C06   180.00   0.0  0
 ZFP  CONST_34  H15  C14  C15  C07   180.00   0.0  0
 ZFP  CONST_35  H7   C02  C01  C07     0.00   0.0  0
 ZFP  CONST_36  H10  C06  C01  C07     0.00   0.0  0
 ZFP  CONST_37  H8   C03  C04  N08     0.00   0.0  0
 ZFP  CONST_38  H9   C05  C04  N08     0.00   0.0  0
 ZFP  CONST_39  H15  C14  C13  S12   180.00   0.0  0
 ZFP  CONST_40  H3   C15  C07  S12   180.00   0.0  0
 ZFP  Var_01    C04  N08  C11  C10   154.85  30.0  1
 ZFP  Var_02    C09  N08  C11  C10     9.44  30.0  1
 ZFP  Var_03    C04  N08  C09  C10  -154.86  30.0  1
 ZFP  Var_04    C11  N08  C04  C03    23.67  30.0  2
 ZFP  Var_05    C09  N08  C04  C03   158.17  30.0  2
 ZFP  Var_06    C11  N08  C04  C05  -157.44  30.0  2
 ZFP  Var_07    C09  N08  C04  C05   -22.95  30.0  2
 ZFP  Var_08    H13  C11  N08  C04   -86.33  30.0  1
 ZFP  Var_09    H14  C11  N08  C04    39.24  30.0  1
 ZFP  Var_10    H11  C09  N08  C04   -39.31  30.0  1
 ZFP  Var_11    H12  C09  N08  C04    86.31  30.0  1
 ZFP  Var_12    H13  C11  N08  C09   128.26  30.0  1
 ZFP  Var_13    H14  C11  N08  C09  -106.17  30.0  1
 ZFP  Var_14    H13  C11  C10  C09  -125.99  30.0  1
 ZFP  Var_15    H14  C11  C10  C09   106.18  30.0  1
 ZFP  Var_16    H11  C09  N08  C11   106.12  30.0  1
 ZFP  Var_17    H12  C09  N08  C11  -128.26  30.0  1
 ZFP  Var_18    H11  C09  C10  C11  -106.20  30.0  1
 ZFP  Var_19    H12  C09  C10  C11   126.04  30.0  1
 ZFP  Var_20    H1   C10  C11  N08   105.97  30.0  1
 ZFP  Var_21    H2   C10  C11  N08  -126.34  30.0  1
 ZFP  Var_22    H1   C10  C09  N08  -105.98  30.0  1
 ZFP  Var_23    H2   C10  C09  N08   126.37  30.0  1
 ZFP  Var_24    C14  C13  C16  C17     5.36  30.0  2
 ZFP  Var_25    S12  C13  C16  C17  -174.43  30.0  2
 ZFP  Var_26    C18  C16  C13  C14  -174.44  30.0  3
 ZFP  Var_27    S12  C13  C16  C18     5.77  30.0  2
 ZFP  Var_28    C19  C18  C16  C13  -179.81   0.0  2
 ZFP  Var_29    H16  C18  C16  C13     0.57   0.0  2
 ZFP  Var_30    H4   C17  C16  C13    58.07  30.0  3
 ZFP  Var_31    H5   C17  C16  C13   178.75  30.0  3
 ZFP  Var_32    H6   C17  C16  C13   -60.68  30.0  3
 ZFP  Var_33    C19  C18  C16  C17     0.40   0.0  2
 ZFP  Var_34    H16  C18  C16  C17  -179.21   0.0  2
 ZFP  Var_35    H17  C19  C18  C16   121.84  30.0  3
 ZFP  Var_36    H18  C19  C18  C16  -120.94  30.0  3
 ZFP  Var_37    H19  C19  C18  C16     0.43  30.0  3
 ZFP  Var_38    H4   C17  C16  C18  -122.13  30.0  3
 ZFP  Var_39    H5   C17  C16  C18    -1.46  30.0  3
 ZFP  Var_40    H6   C17  C16  C18   119.12  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
 ZFP  plan-1  C13  0.020
 ZFP  plan-1  C15  0.020
 ZFP  plan-1  C01  0.020
 ZFP  plan-1  C07  0.020
 ZFP  plan-1  C14  0.020
 ZFP  plan-1  S12  0.020
 ZFP  plan-1  H3   0.020
 ZFP  plan-1  H15  0.020
 ZFP  plan-1  C16  0.020
 ZFP  plan-2  C13  0.020
 ZFP  plan-2  C17  0.020
 ZFP  plan-2  C18  0.020
 ZFP  plan-2  C19  0.020
 ZFP  plan-2  H16  0.020
 ZFP  plan-2  C16  0.020
 ZFP  plan-3  C01  0.020
 ZFP  plan-3  C02  0.020
 ZFP  plan-3  C03  0.020
 ZFP  plan-3  C04  0.020
 ZFP  plan-3  C05  0.020
 ZFP  plan-3  C06  0.020
 ZFP  plan-3  C07  0.020
 ZFP  plan-3  N08  0.020
 ZFP  plan-3  H7   0.020
 ZFP  plan-3  H8   0.020
 ZFP  plan-3  H9   0.020
 ZFP  plan-3  H10  0.020

