# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 13:21:38 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCNC(=O)CC[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO
#
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
 1JS  1JS  N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide  ligand  56  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1JS
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
 1JS  C1   C  CR16  0  -0.252   9.7572  -2.2514   0.5387
 1JS  C2   C  CR16  0  -0.247   8.6326  -2.9974   0.8709
 1JS  C3   C  CR16  0  -0.292   7.3654  -2.4709   0.6816
 1JS  C7   C  CSP   0   0.144   5.9137  -0.6354  -0.0354
 1JS  C8   C  CSP   0   0.145   4.8121  -0.1683  -0.1991
 1JS  C9   C  CR6   0  -0.108   3.5175   0.3855  -0.3913
 1JS  C10  C  CR16  0  -0.283   3.3698   1.7108  -0.8149
 1JS  C11  C  CR16  0  -0.258   2.1095   2.2477  -0.9947
 1JS  C12  C  CR6   0  -0.042   0.9710   1.4858  -0.7398
 1JS  C13  C  CR16  0  -0.278   1.1171   0.1614  -0.3311
 1JS  C14  C  CR16  0  -0.282   2.3754  -0.3868  -0.1600
 1JS  C15  C  C     0   0.550  -0.3641   2.1201  -0.9409
 1JS  C20  C  CH2   0  -0.454  -3.6904   1.2987   0.4779
 1JS  C21  C  CH2   0  -0.585  -3.8740  -0.0674  -0.1638
 1JS  C22  C  C     0   0.569  -4.8016  -0.9684   0.6280
 1JS  C27  C  CH2   0  -0.138  -7.0140  -5.3730   0.3495
 1JS  O28  O  OH1   0  -0.672  -7.1491  -6.4515  -0.5490
 1JS  C4   C  CR6   0  -0.116   7.2122  -1.1833   0.1563
 1JS  C5   C  CR16  0  -0.292   8.3481  -0.4371  -0.1761
 1JS  C6   C  CR16  0  -0.247   9.6113  -0.9722   0.0156
 1JS  O16  O  O     0  -0.476  -0.5200   3.0595  -1.7067
 1JS  N17  N  NH1   0  -0.654  -1.3845   1.5969  -0.2341
 1JS  C18  C  CH1   0  -0.211  -2.7050   2.1700  -0.3006
 1JS  O23  O  O     0  -0.502  -5.1549  -0.7125   1.7712
 1JS  N24  N  NH1   0  -0.646  -5.1898  -2.0814  -0.0117
 1JS  C25  C  CH2   0  -0.243  -6.0055  -3.0996   0.6163
 1JS  C26  C  CH2   0  -0.511  -6.1845  -4.2896  -0.3122
 1JS  C29  C  C     0   0.529  -2.6976   3.5775   0.2980
 1JS  O30  O  O     0  -0.471  -2.0743   3.8527   1.3055
 1JS  N31  N  NH1   0  -0.366  -3.4703   4.4405  -0.3746
 1JS  O32  O  OH1   0  -0.541  -3.7335   5.6756   0.1289
 1JS  H1   H  HCR6  0   0.265  10.7452  -2.6660   0.6886
 1JS  H2   H  HCR6  0   0.265   8.7438  -3.9928   1.2803
 1JS  H3   H  HCR6  0   0.262   6.4892  -3.0512   0.9395
 1JS  H4   H  HCR6  0   0.267   4.2472   2.3159  -0.9989
 1JS  H5   H  HCR6  0   0.267   2.0095   3.2734  -1.3232
 1JS  H6   H  HCR6  0   0.264   0.2524  -0.4684  -0.1658
 1JS  H7   H  HCR6  0   0.270   2.4776  -1.4181   0.1493
 1JS  H8   H  HCH2  0   0.266  -4.6496   1.8178   0.5200
 1JS  H9   H  HCH2  0   0.254  -3.3446   1.1989   1.5093
 1JS  H10  H  HCH2  0   0.271  -4.2537   0.0455  -1.1831
 1JS  H11  H  HCH2  0   0.277  -2.9137  -0.5830  -0.2631
 1JS  H12  H  HCH2  0   0.195  -7.9914  -4.9596   0.6313
 1JS  H13  H  HCH2  0   0.194  -6.5225  -5.6836   1.2809
 1JS  H14  H  HOH1  0   0.454  -7.6817  -7.1298  -0.1247
 1JS  H15  H  HCR6  0   0.263   8.2336   0.5589  -0.5833
 1JS  H16  H  HCR6  0   0.265  10.4852  -0.3890  -0.2426
 1JS  H17  H  HNH1  0   0.411  -1.1785   1.0017   0.5532
 1JS  H18  H  HCH1  0   0.280  -3.0198   2.2139  -1.3479
 1JS  H19  H  HNH1  0   0.402  -4.8646  -2.2423  -0.9516
 1JS  H20  H  HCH2  0   0.232  -5.5355  -3.4236   1.5493
 1JS  H21  H  HCH2  0   0.232  -6.9826  -2.6859   0.8823
 1JS  H22  H  HCH2  0   0.239  -5.2055  -4.6949  -0.5842
 1JS  H23  H  HCH2  0   0.239  -6.6738  -3.9683  -1.2364
 1JS  H24  H  HNH1  0   0.419  -3.9896   4.1902  -1.2036
 1JS  H25  H  HOH1  0   0.479  -3.0602   6.2669  -0.2332

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
 1JS  O32  N31  single    1.359  0.020  1.359
 1JS  N31  C29  single    1.340  0.020  1.340
 1JS  O30  C29  double    1.216  0.020  1.216
 1JS  C29  C18  single    1.530  0.020  1.530
 1JS  C20  C21  single    1.520  0.020  1.520
 1JS  C20  C18  single    1.529  0.020  1.529
 1JS  O23  C22  double    1.224  0.020  1.224
 1JS  C21  C22  single    1.516  0.020  1.516
 1JS  C18  N17  single    1.441  0.020  1.441
 1JS  C22  N24  single    1.341  0.020  1.341
 1JS  N17  C15  single    1.347  0.020  1.347
 1JS  N24  C25  single    1.448  0.020  1.448
 1JS  C15  O16  double    1.222  0.020  1.222
 1JS  C15  C12  single    1.492  0.020  1.492
 1JS  C25  C26  single    1.520  0.020  1.520
 1JS  C13  C12  aromatic  1.394  0.020  1.394
 1JS  C13  C14  aromatic  1.383  0.020  1.383
 1JS  C12  C11  aromatic  1.393  0.020  1.393
 1JS  C26  C27  single    1.516  0.020  1.516
 1JS  C14  C9   aromatic  1.398  0.020  1.398
 1JS  C11  C10  aromatic  1.382  0.020  1.382
 1JS  O28  C27  single    1.410  0.020  1.410
 1JS  C9   C10  aromatic  1.399  0.020  1.399
 1JS  C9   C8   single    1.421  0.020  1.421
 1JS  C8   C7   triple    1.208  0.020  1.208
 1JS  C7   C4   single    1.422  0.020  1.422
 1JS  C5   C4   aromatic  1.399  0.020  1.399
 1JS  C5   C6   aromatic  1.385  0.020  1.385
 1JS  C4   C3   aromatic  1.399  0.020  1.399
 1JS  C6   C1   aromatic  1.390  0.020  1.390
 1JS  C3   C2   aromatic  1.385  0.020  1.385
 1JS  C1   C2   aromatic  1.390  0.020  1.390
 1JS  C1   H1   single    0.930  0.020  1.080
 1JS  C2   H2   single    0.930  0.020  1.080
 1JS  C3   H3   single    0.930  0.020  1.080
 1JS  C10  H4   single    0.930  0.020  1.080
 1JS  C11  H5   single    0.930  0.020  1.080
 1JS  C13  H6   single    0.930  0.020  1.080
 1JS  C14  H7   single    0.930  0.020  1.080
 1JS  C20  H8   single    0.970  0.020  1.090
 1JS  C20  H9   single    0.970  0.020  1.090
 1JS  C21  H10  single    0.970  0.020  1.090
 1JS  C21  H11  single    0.970  0.020  1.090
 1JS  C27  H12  single    0.970  0.020  1.090
 1JS  C27  H13  single    0.970  0.020  1.090
 1JS  O28  H14  single    0.850  0.020  0.980
 1JS  C5   H15  single    0.930  0.020  1.080
 1JS  C6   H16  single    0.930  0.020  1.080
 1JS  N17  H17  single    0.860  0.020  1.020
 1JS  C18  H18  single    0.970  0.020  1.090
 1JS  N24  H19  single    0.860  0.020  1.020
 1JS  C25  H20  single    0.970  0.020  1.090
 1JS  C25  H21  single    0.970  0.020  1.090
 1JS  C26  H22  single    0.970  0.020  1.090
 1JS  C26  H23  single    0.970  0.020  1.090
 1JS  N31  H24  single    0.860  0.020  1.020
 1JS  O32  H25  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
 1JS  H1   C1   C6   120.05  3.000
 1JS  H1   C1   C2   120.01  3.000
 1JS  C6   C1   C2   119.94  3.000
 1JS  H2   C2   C3   119.69  3.000
 1JS  H2   C2   C1   120.07  3.000
 1JS  C3   C2   C1   120.24  3.000
 1JS  H3   C3   C4   119.63  3.000
 1JS  H3   C3   C2   120.29  3.000
 1JS  C4   C3   C2   120.08  3.000
 1JS  C4   C7   C8   180.00  3.000
 1JS  C9   C8   C7   180.00  3.000
 1JS  C14  C9   C10  119.15  3.000
 1JS  C10  C9   C8   120.42  3.000
 1JS  C14  C9   C8   120.44  3.000
 1JS  H4   C10  C11  120.02  3.000
 1JS  H4   C10  C9   119.72  3.000
 1JS  C11  C10  C9   120.25  3.000
 1JS  H5   C11  C12  119.91  3.000
 1JS  H5   C11  C10  119.49  3.000
 1JS  C12  C11  C10  120.59  3.000
 1JS  C15  C12  C13  122.51  3.000
 1JS  C13  C12  C11  119.19  3.000
 1JS  C15  C12  C11  118.30  3.000
 1JS  H6   C13  C14  118.51  3.000
 1JS  H6   C13  C12  120.93  3.000
 1JS  C14  C13  C12  120.55  3.000
 1JS  H7   C14  C13  119.95  3.000
 1JS  H7   C14  C9   119.79  3.000
 1JS  C13  C14  C9   120.25  3.000
 1JS  N17  C15  O16  122.06  3.000
 1JS  O16  C15  C12  121.71  3.000
 1JS  N17  C15  C12  116.24  3.000
 1JS  H9   C20  H8   106.58  3.000
 1JS  H9   C20  C18  109.20  3.000
 1JS  H8   C20  C18  108.36  3.000
 1JS  H9   C20  C21  110.78  3.000
 1JS  H8   C20  C21  109.73  3.000
 1JS  C18  C20  C21  112.03  3.000
 1JS  H11  C21  H10  105.59  3.000
 1JS  H11  C21  C22  107.71  3.000
 1JS  H10  C21  C22  109.61  3.000
 1JS  H11  C21  C20  110.83  3.000
 1JS  H10  C21  C20  110.03  3.000
 1JS  C22  C21  C20  112.79  3.000
 1JS  N24  C22  O23  122.39  3.000
 1JS  N24  C22  C21  114.90  3.000
 1JS  O23  C22  C21  122.70  3.000
 1JS  H13  C27  H12  106.69  3.000
 1JS  H13  C27  C26  109.11  3.000
 1JS  H12  C27  C26  109.26  3.000
 1JS  H13  C27  O28  111.53  3.000
 1JS  H12  C27  O28  111.48  3.000
 1JS  C26  C27  O28  108.71  3.000
 1JS  H14  O28  C27  108.15  3.000
 1JS  C5   C4   C7   120.25  3.000
 1JS  C5   C4   C3   119.41  3.000
 1JS  C7   C4   C3   120.34  3.000
 1JS  H15  C5   C6   120.28  3.000
 1JS  H15  C5   C4   119.63  3.000
 1JS  C6   C5   C4   120.10  3.000
 1JS  H16  C6   C5   119.69  3.000
 1JS  H16  C6   C1   120.08  3.000
 1JS  C5   C6   C1   120.23  3.000
 1JS  H17  N17  C18  117.27  3.000
 1JS  H17  N17  C15  118.96  3.000
 1JS  C18  N17  C15  121.03  3.000
 1JS  H18  C18  C29  109.82  3.000
 1JS  H18  C18  N17  108.88  3.000
 1JS  C29  C18  N17  110.09  3.000
 1JS  H18  C18  C20  108.96  3.000
 1JS  N17  C18  C20  109.91  3.000
 1JS  C29  C18  C20  109.17  3.000
 1JS  H19  N24  C25  118.30  3.000
 1JS  H19  N24  C22  118.96  3.000
 1JS  C25  N24  C22  122.67  3.000
 1JS  H21  C25  H20  106.76  3.000
 1JS  H21  C25  C26  109.84  3.000
 1JS  H20  C25  C26  109.86  3.000
 1JS  H21  C25  N24  110.05  3.000
 1JS  H20  C25  N24  109.65  3.000
 1JS  C26  C25  N24  110.61  3.000
 1JS  H23  C26  H22  107.39  3.000
 1JS  H23  C26  C25  109.81  3.000
 1JS  H22  C26  C25  109.66  3.000
 1JS  H23  C26  C27  109.50  3.000
 1JS  H22  C26  C27  109.47  3.000
 1JS  C25  C26  C27  110.93  3.000
 1JS  N31  C29  O30  124.46  3.000
 1JS  O30  C29  C18  122.34  3.000
 1JS  N31  C29  C18  113.17  3.000
 1JS  H24  N31  O32  115.45  3.000
 1JS  H24  N31  C29  123.31  3.000
 1JS  O32  N31  C29  120.73  3.000
 1JS  H25  O32  N31  106.39  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
 1JS  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 1JS  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 1JS  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 1JS  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 1JS  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 1JS  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 1JS  CONST_07  C12  C13  C14  C9      0.00   0.0  0
 1JS  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 1JS  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 1JS  CONST_10  C13  C14  C9   C10     0.00   0.0  0
 1JS  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 1JS  CONST_12  C14  C9   C10  C11     0.00   0.0  0
 1JS  CONST_13  C7   C4   C3   C2    180.00   0.0  0
 1JS  CONST_14  C6   C5   C4   C7    180.00   0.0  0
 1JS  CONST_15  C13  C14  C9   C8    180.00   0.0  0
 1JS  CONST_16  C11  C10  C9   C8    180.00   0.0  0
 1JS  CONST_17  C15  C12  C11  C10   180.00   0.0  0
 1JS  CONST_18  C15  C12  C13  C14   180.00   0.0  0
 1JS  CONST_19  H15  C5   C6   C1    180.00   0.0  0
 1JS  CONST_20  H3   C3   C2   C1    180.00   0.0  0
 1JS  CONST_21  H16  C6   C1   C2    180.00   0.0  0
 1JS  CONST_22  H1   C1   C2   C3    180.00   0.0  0
 1JS  CONST_23  H6   C13  C14  C9    180.00   0.0  0
 1JS  CONST_24  H5   C11  C10  C9    180.00   0.0  0
 1JS  CONST_25  H7   C14  C9   C10   180.00   0.0  0
 1JS  CONST_26  H4   C10  C11  C12   180.00   0.0  0
 1JS  CONST_27  H2   C2   C3   C4    180.00   0.0  0
 1JS  CONST_28  C18  N17  C15  C12   180.00   0.0  0
 1JS  CONST_30  C25  N24  C22  C21   180.00   0.0  0
 1JS  CONST_31  C18  N17  C15  O16     0.00   0.0  0
 1JS  CONST_32  O32  N31  C29  C18   180.00   0.0  0
 1JS  CONST_33  C25  N24  C22  O23     0.00   0.0  0
 1JS  CONST_34  O32  N31  C29  O30     0.00   0.0  0
 1JS  CONST_35  H19  N24  C22  C21     0.00   0.0  0
 1JS  CONST_36  H24  N31  C29  C18     0.00   0.0  0
 1JS  Var_01    N17  C15  C12  C11  -155.33  30.0  3
 1JS  Var_02    O23  C22  C21  C20   -12.76  30.0  3
 1JS  Var_03    C18  C20  C21  C22   177.48  30.0  2
 1JS  Var_04    C26  C25  N24  C22  -175.23  30.0  3
 1JS  Var_05    N24  C25  C26  C27   178.82  30.0  1
 1JS  Var_06    C25  C26  C27  O28  -179.93  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
 1JS  chir_01  C18  C29  C20  N17  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
 1JS  plan-1  C7   0.020
 1JS  plan-1  C8   0.020
 1JS  plan-1  C9   0.020
 1JS  plan-1  C10  0.020
 1JS  plan-1  C11  0.020
 1JS  plan-1  C12  0.020
 1JS  plan-1  C13  0.020
 1JS  plan-1  C14  0.020
 1JS  plan-1  C15  0.020
 1JS  plan-1  H4   0.020
 1JS  plan-1  H5   0.020
 1JS  plan-1  H6   0.020
 1JS  plan-1  H7   0.020
 1JS  plan-2  C1   0.020
 1JS  plan-2  C2   0.020
 1JS  plan-2  C3   0.020
 1JS  plan-2  C7   0.020
 1JS  plan-2  C8   0.020
 1JS  plan-2  C4   0.020
 1JS  plan-2  C5   0.020
 1JS  plan-2  C6   0.020
 1JS  plan-2  H1   0.020
 1JS  plan-2  H2   0.020
 1JS  plan-2  H3   0.020
 1JS  plan-2  H15  0.020
 1JS  plan-2  H16  0.020
 1JS  plan-3  C12  0.020
 1JS  plan-3  C15  0.020
 1JS  plan-3  O16  0.020
 1JS  plan-3  N17  0.020
 1JS  plan-3  C18  0.020
 1JS  plan-3  H17  0.020
 1JS  plan-4  C21  0.020
 1JS  plan-4  C22  0.020
 1JS  plan-4  O23  0.020
 1JS  plan-4  N24  0.020
 1JS  plan-4  C25  0.020
 1JS  plan-4  H19  0.020
 1JS  plan-5  C18  0.020
 1JS  plan-5  C29  0.020
 1JS  plan-5  O30  0.020
 1JS  plan-5  N31  0.020
 1JS  plan-5  O32  0.020
 1JS  plan-5  H24  0.020

