# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:54:28 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)c2ccc3ccccc3c2
#
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
 JZI  JZI  '(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid'  ligand  44  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZI
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
 JZI  C1    C  C1     0  -0.303   4.0901  -0.1738  -0.3210
 JZI  C2    C  C      0   0.151   4.6760   1.1645  -0.1871
 JZI  C3    C  C1     0  -0.320   6.0295   1.2753   0.1409
 JZI  C4    C  C1     0  -0.240   6.6356   2.5156   0.2856
 JZI  C5    C  C1     0  -0.273   5.8973   3.6762   0.1041
 JZI  C6    C  C1     0  -0.234   4.5488   3.5824  -0.2249
 JZI  C7    C  C1     0  -0.331   3.9454   2.3442  -0.3682
 JZI  C8    C  CH1    0  -0.197   1.1346  -2.1258   0.2428
 JZI  C9    C  CH2    0  -0.533   2.2957  -1.8618  -0.7251
 JZI  C10   C  C      0   0.416   0.7408  -3.6289   0.2389
 JZI  O11   O  O      0  -0.590  -0.4038  -3.9242  -0.1386
 JZI  O12   O  OC    -1  -0.614   1.6405  -4.4040   0.6188
 JZI  C13   C  C1     0  -0.189   2.8246  -0.4682  -0.6245
 JZI  C14   C  CR16   0  -0.257  -6.7358   1.1147   0.6977
 JZI  C15   C  CR16   0  -0.253  -6.6219   1.9306  -0.4487
 JZI  C16   C  CR16   0  -0.309  -5.4324   2.0221  -1.1192
 JZI  C17   C  CR16   0  -0.310  -5.6561   0.4084   1.1519
 JZI  C18   C  CR66   0   0.141  -4.4128   0.4842   0.4799
 JZI  C19   C  CR66   0   0.111  -4.3001   1.3014  -0.6741
 JZI  C20   C  CR16   0  -0.300  -3.0532   1.3725  -1.3374
 JZI  C21   C  CR16   0  -0.295  -1.9774   0.6609  -0.8868
 JZI  C22   C  CR6    0  -0.046  -2.0848  -0.1610   0.2621
 JZI  C23   C  CR16   0  -0.346  -3.2809  -0.2284   0.9306
 JZI  N25   N  NH1    0  -0.638   0.0314  -1.2547  -0.0861
 JZI  O26   O  O      0  -0.496  -0.8757  -1.2564   1.9824
 JZI  H1    H  H      0   0.239   4.7825  -0.9948  -0.1502
 JZI  H3    H  H      0   0.251   6.6154   0.3746   0.2845
 JZI  H4    H  H      0   0.255   7.6862   2.5735   0.5398
 JZI  H5    H  H      0   0.255   6.3650   4.6455   0.2180
 JZI  H6    H  H      0   0.256   3.9637   4.4815  -0.3705
 JZI  H7    H  H      0   0.249   2.8935   2.3002  -0.6216
 JZI  H8    H  HCH1   0   0.249   1.4736  -1.8734   1.2503
 JZI  H9    H  HCH2   0   0.257   3.0876  -2.5815  -0.5190
 JZI  H9A   H  HCH2   0   0.242   1.9517  -2.0554  -1.7491
 JZI  H13   H  H      0   0.246   2.1084   0.3294  -0.8006
 JZI  H16   H  HCR6   0   0.258  -5.3453   2.6491  -1.9979
 JZI  H17   H  HCR6   0   0.259  -5.7395  -0.2175   2.0323
 JZI  H20   H  HCR6   0   0.261  -2.9566   2.0085  -2.2090
 JZI  H21   H  HCR6   0   0.257  -1.0314   0.7582  -1.4050
 JZI  H23   H  HCR6   0   0.256  -3.3715  -0.8456   1.8158
 JZI  HN25  H  HNH1   0   0.394  -0.1900  -1.1684  -1.0659
 JZI  C24   C  C      0   0.544  -0.9292  -0.9468   0.7987
 JZI  H14   H  HCR6   0   0.261  -7.6835   1.0506   1.2159
 JZI  H15   H  HCR6   0   0.262  -7.4829   2.4876  -0.7947

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
 JZI  C1   C13   double    1.334  0.020  1.334
 JZI  C1   C2    single    1.467  0.020  1.467
 JZI  C1   H1    single    0.930  0.020  1.080
 JZI  C7   C2    aromatic  1.399  0.020  1.399
 JZI  C2   C3    aromatic  1.397  0.020  1.397
 JZI  C3   C4    aromatic  1.388  0.020  1.388
 JZI  C3   H3    single    0.930  0.020  1.080
 JZI  C5   C4    aromatic  1.387  0.020  1.387
 JZI  C4   H4    single    0.930  0.020  1.080
 JZI  C6   C5    aromatic  1.391  0.020  1.391
 JZI  C5   H5    single    0.930  0.020  1.080
 JZI  C7   C6    aromatic  1.385  0.020  1.385
 JZI  C6   H6    single    0.930  0.020  1.080
 JZI  C7   H7    single    0.930  0.020  1.080
 JZI  C10  C8    single    1.554  0.020  1.554
 JZI  N25  C8    single    1.444  0.020  1.444
 JZI  C9   C8    single    1.534  0.020  1.534
 JZI  C8   H8    single    0.970  0.020  1.090
 JZI  C9   C13   single    1.494  0.020  1.494
 JZI  C9   H9    single    0.970  0.020  1.090
 JZI  C9   H9A   single    0.970  0.020  1.090
 JZI  O11  C10   deloc     1.241  0.020  1.241
 JZI  C10  O12   deloc     1.247  0.020  1.247
 JZI  C13  H13   single    0.930  0.020  1.080
 JZI  C14  C17   aromatic  1.368  0.020  1.368
 JZI  C14  C15   aromatic  1.412  0.020  1.412
 JZI  C14  H14   single    0.930  0.020  1.080
 JZI  C15  C16   aromatic  1.369  0.020  1.369
 JZI  C15  H15   single    0.930  0.020  1.080
 JZI  C16  C19   aromatic  1.414  0.020  1.414
 JZI  C16  H16   single    0.930  0.020  1.080
 JZI  C17  C18   aromatic  1.415  0.020  1.415
 JZI  C17  H17   single    0.930  0.020  1.080
 JZI  C18  C23   aromatic  1.411  0.020  1.411
 JZI  C18  C19   aromatic  1.419  0.020  1.419
 JZI  C19  C20   aromatic  1.414  0.020  1.414
 JZI  C20  C21   aromatic  1.366  0.020  1.366
 JZI  C20  H20   single    0.930  0.020  1.080
 JZI  C22  C21   aromatic  1.417  0.020  1.417
 JZI  C21  H21   single    0.930  0.020  1.080
 JZI  C23  C22   aromatic  1.372  0.020  1.372
 JZI  C22  C24   single    1.497  0.020  1.497
 JZI  C23  H23   single    0.930  0.020  1.080
 JZI  N25  C24   single    1.342  0.020  1.342
 JZI  C24  O26   double    1.225  0.020  1.225
 JZI  N25  HN25  single    0.890  0.020  1.040

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
 JZI  H1    C1   C13  118.23  3.000
 JZI  H1    C1   C2   114.84  3.000
 JZI  C13   C1   C2   126.93  3.000
 JZI  C7    C2   C3   117.99  3.000
 JZI  C3    C2   C1   118.73  3.000
 JZI  C7    C2   C1   123.28  3.000
 JZI  H3    C3   C4   119.51  3.000
 JZI  H3    C3   C2   119.26  3.000
 JZI  C4    C3   C2   121.22  3.000
 JZI  H4    C4   C5   120.16  3.000
 JZI  H4    C4   C3   119.74  3.000
 JZI  C5    C4   C3   120.10  3.000
 JZI  H5    C5   C6   120.27  3.000
 JZI  H5    C5   C4   120.36  3.000
 JZI  C6    C5   C4   119.36  3.000
 JZI  H6    C6   C7   119.55  3.000
 JZI  H6    C6   C5   119.98  3.000
 JZI  C7    C6   C5   120.47  3.000
 JZI  H7    C7   C6   118.93  3.000
 JZI  H7    C7   C2   120.21  3.000
 JZI  C6    C7   C2   120.86  3.000
 JZI  H8    C8   N25  107.93  3.000
 JZI  H8    C8   C10  107.72  3.000
 JZI  N25   C8   C10  112.92  3.000
 JZI  H8    C8   C9   107.88  3.000
 JZI  N25   C8   C9   109.31  3.000
 JZI  C10   C8   C9   110.89  3.000
 JZI  H9A   C9   H9   106.72  3.000
 JZI  H9A   C9   C13  109.78  3.000
 JZI  H9    C9   C13  110.24  3.000
 JZI  H9A   C9   C8   108.73  3.000
 JZI  H9    C9   C8   108.48  3.000
 JZI  C13   C9   C8   112.70  3.000
 JZI  O12   C10  O11  127.62  3.000
 JZI  O12   C10  C8   114.69  3.000
 JZI  O11   C10  C8   117.69  3.000
 JZI  H13   C13  C9   116.14  3.000
 JZI  H13   C13  C1   120.02  3.000
 JZI  C9    C13  C1   123.84  3.000
 JZI  H14   C14  C17  120.12  3.000
 JZI  H14   C14  C15  119.59  3.000
 JZI  C17   C14  C15  120.30  3.000
 JZI  H15   C15  C16  120.03  3.000
 JZI  H15   C15  C14  119.54  3.000
 JZI  C16   C15  C14  120.44  3.000
 JZI  H16   C16  C19  119.08  3.000
 JZI  H16   C16  C15  120.41  3.000
 JZI  C19   C16  C15  120.51  3.000
 JZI  H17   C17  C18  118.97  3.000
 JZI  H17   C17  C14  120.49  3.000
 JZI  C18   C17  C14  120.54  3.000
 JZI  C23   C18  C19  119.14  3.000
 JZI  C19   C18  C17  119.13  3.000
 JZI  C23   C18  C17  121.73  3.000
 JZI  C20   C19  C18  118.72  3.000
 JZI  C20   C19  C16  122.20  3.000
 JZI  C18   C19  C16  119.08  3.000
 JZI  H20   C20  C21  120.06  3.000
 JZI  H20   C20  C19  119.05  3.000
 JZI  C21   C20  C19  120.89  3.000
 JZI  H21   C21  C22  120.42  3.000
 JZI  H21   C21  C20  118.89  3.000
 JZI  C22   C21  C20  120.66  3.000
 JZI  C24   C22  C23  118.20  3.000
 JZI  C24   C22  C21  122.46  3.000
 JZI  C23   C22  C21  119.32  3.000
 JZI  H23   C23  C22  119.95  3.000
 JZI  H23   C23  C18  118.79  3.000
 JZI  C22   C23  C18  121.26  3.000
 JZI  HN25  N25  C24  117.65  3.000
 JZI  HN25  N25  C8   116.16  3.000
 JZI  C24   N25  C8   122.36  3.000
 JZI  O26   C24  N25  123.24  3.000
 JZI  O26   C24  C22  120.86  3.000
 JZI  N25   C24  C22  115.89  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
 JZI  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 JZI  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 JZI  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 JZI  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 JZI  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 JZI  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 JZI  CONST_07  C23  C18  C17  C14   180.00   0.0  0
 JZI  CONST_08  C19  C18  C17  C14     0.00   0.0  0
 JZI  CONST_09  C19  C16  C15  C14     0.00   0.0  0
 JZI  CONST_10  C18  C17  C14  C15     0.00   0.0  0
 JZI  CONST_11  C18  C19  C16  C15     0.00   0.0  0
 JZI  CONST_12  C20  C19  C16  C15   180.00   0.0  0
 JZI  CONST_13  C17  C14  C15  C16     0.00   0.0  0
 JZI  CONST_14  C17  C18  C19  C16     0.00   0.0  0
 JZI  CONST_15  C23  C18  C19  C16   180.00   0.0  0
 JZI  CONST_16  C21  C20  C19  C16   180.00   0.0  0
 JZI  CONST_17  C22  C23  C18  C17   180.00   0.0  0
 JZI  CONST_18  C20  C19  C18  C17   180.00   0.0  0
 JZI  CONST_19  C21  C22  C23  C18     0.00   0.0  0
 JZI  CONST_20  C21  C20  C19  C18     0.00   0.0  0
 JZI  CONST_21  C22  C23  C18  C19     0.00   0.0  0
 JZI  CONST_22  C22  C21  C20  C19     0.00   0.0  0
 JZI  CONST_23  C23  C18  C19  C20     0.00   0.0  0
 JZI  CONST_24  C23  C22  C21  C20     0.00   0.0  0
 JZI  CONST_25  C6   C7   C2   C1    180.00   0.0  0
 JZI  CONST_26  C4   C3   C2   C1    180.00   0.0  0
 JZI  CONST_27  C24  C22  C23  C18   180.00   0.0  0
 JZI  CONST_28  C24  C22  C21  C20   180.00   0.0  0
 JZI  CONST_29  H6   C6   C7   C2    180.00   0.0  0
 JZI  CONST_30  H4   C4   C3   C2    180.00   0.0  0
 JZI  CONST_31  H7   C7   C2   C3    180.00   0.0  0
 JZI  CONST_32  H5   C5   C4   C3    180.00   0.0  0
 JZI  CONST_33  H3   C3   C4   C5    180.00   0.0  0
 JZI  CONST_34  H16  C16  C15  C14   180.00   0.0  0
 JZI  CONST_35  H17  C17  C14  C15   180.00   0.0  0
 JZI  CONST_36  H14  C14  C15  C16   180.00   0.0  0
 JZI  CONST_37  H20  C20  C19  C16     0.00   0.0  0
 JZI  CONST_38  H15  C15  C14  C17   180.00   0.0  0
 JZI  CONST_39  H23  C23  C18  C17     0.00   0.0  0
 JZI  CONST_40  H21  C21  C20  C19   180.00   0.0  0
 JZI  CONST_41  C22  C24  N25  C8    180.00   0.0  0
 JZI  CONST_43  O26  C24  N25  C8      0.00   0.0  0
 JZI  Var_01    C13  C1   C2   C3    179.90  30.0  3
 JZI  Var_02    N25  C24  C22  C21   -24.57  30.0  2
 JZI  Var_03    C9   C13  C1   C2   -179.14   0.0  2
 JZI  Var_04    C8   C9   C13  C1    121.23  30.0  1

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
 JZI  chir_01  C8  C10  N25  C9  positiv

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
 JZI  plan-1  C1    0.020
 JZI  plan-1  C2    0.020
 JZI  plan-1  C3    0.020
 JZI  plan-1  C4    0.020
 JZI  plan-1  C5    0.020
 JZI  plan-1  C6    0.020
 JZI  plan-1  C7    0.020
 JZI  plan-1  H3    0.020
 JZI  plan-1  H4    0.020
 JZI  plan-1  H5    0.020
 JZI  plan-1  H6    0.020
 JZI  plan-1  H7    0.020
 JZI  plan-2  C14   0.020
 JZI  plan-2  C15   0.020
 JZI  plan-2  C16   0.020
 JZI  plan-2  C17   0.020
 JZI  plan-2  C18   0.020
 JZI  plan-2  C19   0.020
 JZI  plan-2  C20   0.020
 JZI  plan-2  C21   0.020
 JZI  plan-2  C22   0.020
 JZI  plan-2  C23   0.020
 JZI  plan-2  H16   0.020
 JZI  plan-2  H17   0.020
 JZI  plan-2  H20   0.020
 JZI  plan-2  H21   0.020
 JZI  plan-2  H23   0.020
 JZI  plan-2  C24   0.020
 JZI  plan-2  H14   0.020
 JZI  plan-2  H15   0.020
 JZI  plan-3  C8    0.020
 JZI  plan-3  C22   0.020
 JZI  plan-3  N25   0.020
 JZI  plan-3  O26   0.020
 JZI  plan-3  HN25  0.020
 JZI  plan-3  C24   0.020
 JZI  plan-4  C8    0.020
 JZI  plan-4  C10   0.020
 JZI  plan-4  O11   0.020
 JZI  plan-4  O12   0.020
 JZI  plan-5  C1    0.020
 JZI  plan-5  C2    0.020
 JZI  plan-5  C9    0.020
 JZI  plan-5  C13   0.020
 JZI  plan-5  H1    0.020
 JZI  plan-5  H13   0.020

