# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 01:55:24 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3
#
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
 01J  01J  N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine  peptide  49  26  .  2022-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_01J
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
 01J  C10   C  C      0   0.470  -0.7518  -0.8994   1.8339
 01J  O10   O  O      0  -0.611   0.1112  -0.5426   2.6770
 01J  C11   C  CH1    0  -0.165  -0.3405  -0.9301   0.3430
 01J  C12   C  CH1    0  -0.467  -1.3516  -0.1940  -0.5735
 01J  N13   N  NH1    0  -0.645   0.9722  -0.3603   0.0916
 01J  C14   C  CH1    0   0.387   2.1082  -1.2239   0.2928
 01J  O14   O  OH1    0  -0.732   2.2386  -1.5556   1.6401
 01J  C21   C  CR6    0   0.237  -2.7234  -0.8427  -0.6344
 01J  C22   C  CR16   0  -0.330  -3.9077  -0.1619  -0.3775
 01J  C23   C  CR16   0  -0.243  -5.1422  -0.7853  -0.5258
 01J  C24   C  CR16   0  -0.280  -5.2184  -2.1038  -0.9464
 01J  C25   C  CR16   0  -0.245  -4.0430  -2.7903  -1.2290
 01J  C26   C  CR16   0  -0.314  -2.8167  -2.1634  -1.0781
 01J  C31   C  CR6    0   0.177  -1.3538   1.2997  -0.3348
 01J  C32   C  CR16   0  -0.331  -0.9219   2.1495  -1.3499
 01J  C33   C  CR16   0  -0.241  -0.8843   3.5274  -1.1748
 01J  C34   C  CR16   0  -0.272  -1.2813   4.0840   0.0317
 01J  C35   C  CR16   0  -0.244  -1.7209   3.2493   1.0519
 01J  C36   C  CR16   0  -0.301  -1.7567   1.8743   0.8713
 01J  N41   N  NT     0  -0.482   3.2635  -0.5581  -0.2627
 01J  C42   C  CH2    0  -0.303   4.4199  -1.4181  -0.4168
 01J  C43   C  CH2    0  -0.184   5.4889  -0.6860  -1.2072
 01J  O44   O  O2     0  -0.488   5.8555   0.5265  -0.5852
 01J  C45   C  CH2    0  -0.188   4.7308   1.3612  -0.4054
 01J  C46   C  CH2    0  -0.308   3.6437   0.6769   0.4015
 01J  H11   H  HCH1   0   0.224  -0.3698  -1.9928   0.0463
 01J  H12   H  HCH1   0   0.266  -0.9469  -0.3316  -1.5842
 01J  HN3   H  HNH1   0   0.347   1.0248  -0.0051  -0.8538
 01J  H14   H  HCH1   0   0.171   2.0148  -2.1699  -0.2770
 01J  HO4   H  HOH1   0   0.448   1.5303  -1.0592   2.1343
 01J  H22   H  HCR6   0   0.245  -3.8836   0.8706  -0.0573
 01J  H23   H  HCR6   0   0.247  -6.0473  -0.2299  -0.3135
 01J  H24   H  HCR6   0   0.248  -6.1790  -2.5881  -1.0673
 01J  H25   H  HCR6   0   0.248  -4.0820  -3.8159  -1.5746
 01J  H26   H  HCR6   0   0.242  -1.9139  -2.7132  -1.3178
 01J  H32   H  HCR6   0   0.247  -0.6039   1.7281  -2.2970
 01J  H33   H  HCR6   0   0.251  -0.5444   4.1622  -1.9834
 01J  H34   H  HCR6   0   0.251  -1.2542   5.1565   0.1761
 01J  H35   H  HCR6   0   0.251  -2.0432   3.6705   1.9958
 01J  H36   H  HCR6   0   0.258  -2.1282   1.2535   1.6746
 01J  H421  H  HCH2   0   0.199   4.8387  -1.7387   0.5505
 01J  H422  H  HCH2   0   0.236   4.1360  -2.3219  -0.9625
 01J  H431  H  HCH2   0   0.232   6.3893  -1.2978  -1.2845
 01J  H432  H  HCH2   0   0.195   5.1177  -0.4975  -2.2250
 01J  H451  H  HCH2   0   0.231   5.0732   2.2599   0.1104
 01J  H452  H  HCH2   0   0.194   4.3211   1.6648  -1.3796
 01J  H461  H  HCH2   0   0.244   2.7800   1.3393   0.4628
 01J  H462  H  HCH2   0   0.197   4.0034   0.5048   1.4273
 01J  OXT   O  OC    -1  -0.567  -1.9067  -1.2615   2.0953

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
 01J  C10  O10   deloc     1.258  0.020  1.258
 01J  C10  C11   single    1.547  0.020  1.547
 01J  C11  C12   single    1.551  0.020  1.551
 01J  C11  N13   single    1.453  0.020  1.453
 01J  C11  H11   single    0.970  0.020  1.090
 01J  C12  C21   single    1.519  0.020  1.519
 01J  C12  C31   single    1.513  0.020  1.513
 01J  C12  H12   single    0.970  0.020  1.090
 01J  N13  C14   single    1.441  0.020  1.441
 01J  N13  HN3   single    0.890  0.020  1.040
 01J  C14  O14   single    1.394  0.020  1.394
 01J  C14  N41   single    1.444  0.020  1.444
 01J  C14  H14   single    0.970  0.020  1.090
 01J  O14  HO4   single    0.850  0.020  0.980
 01J  C21  C22   aromatic  1.390  0.020  1.390
 01J  C21  C26   aromatic  1.396  0.020  1.396
 01J  C22  C23   aromatic  1.391  0.020  1.391
 01J  C22  H22   single    0.930  0.020  1.080
 01J  C23  C24   aromatic  1.386  0.020  1.386
 01J  C23  H23   single    0.930  0.020  1.080
 01J  C24  C25   aromatic  1.390  0.020  1.390
 01J  C24  H24   single    0.930  0.020  1.080
 01J  C25  C26   aromatic  1.385  0.020  1.385
 01J  C25  H25   single    0.930  0.020  1.080
 01J  C26  H26   single    0.930  0.020  1.080
 01J  C31  C32   aromatic  1.393  0.020  1.393
 01J  C31  C36   aromatic  1.395  0.020  1.395
 01J  C32  C33   aromatic  1.390  0.020  1.390
 01J  C32  H32   single    0.930  0.020  1.080
 01J  C33  C34   aromatic  1.387  0.020  1.387
 01J  C33  H33   single    0.930  0.020  1.080
 01J  C34  C35   aromatic  1.389  0.020  1.389
 01J  C34  H34   single    0.930  0.020  1.080
 01J  C35  C36   aromatic  1.387  0.020  1.387
 01J  C35  H35   single    0.930  0.020  1.080
 01J  C36  H36   single    0.930  0.020  1.080
 01J  N41  C42   single    1.449  0.020  1.449
 01J  N41  C46   single    1.453  0.020  1.453
 01J  C42  C43   single    1.518  0.020  1.518
 01J  C42  H421  single    0.970  0.020  1.090
 01J  C42  H422  single    0.970  0.020  1.090
 01J  C43  O44   single    1.411  0.020  1.411
 01J  C43  H431  single    0.970  0.020  1.090
 01J  C43  H432  single    0.970  0.020  1.090
 01J  O44  C45   single    1.412  0.020  1.412
 01J  C45  C46   single    1.517  0.020  1.517
 01J  C45  H451  single    0.970  0.020  1.090
 01J  C45  H452  single    0.970  0.020  1.090
 01J  C46  H461  single    0.970  0.020  1.090
 01J  C46  H462  single    0.970  0.020  1.090
 01J  C10  OXT   deloc     1.238  0.020  1.238

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
 01J  OXT   C10  C11   116.46  3.000
 01J  OXT   C10  O10   125.54  3.000
 01J  C11   C10  O10   117.98  3.000
 01J  H11   C11  N13   110.80  3.000
 01J  H11   C11  C12   106.31  3.000
 01J  N13   C11  C12   107.50  3.000
 01J  H11   C11  C10   105.73  3.000
 01J  N13   C11  C10   113.53  3.000
 01J  C12   C11  C10   112.76  3.000
 01J  H12   C12  C31   105.65  3.000
 01J  H12   C12  C21   104.04  3.000
 01J  C31   C12  C21   115.27  3.000
 01J  H12   C12  C11   104.14  3.000
 01J  C31   C12  C11   112.11  3.000
 01J  C21   C12  C11   114.20  3.000
 01J  HN3   N13  C14   107.46  3.000
 01J  HN3   N13  C11   110.27  3.000
 01J  C14   N13  C11   116.94  3.000
 01J  H14   C14  N41   105.25  3.000
 01J  H14   C14  O14   107.56  3.000
 01J  N41   C14  O14   114.00  3.000
 01J  H14   C14  N13   111.92  3.000
 01J  N41   C14  N13   107.49  3.000
 01J  O14   C14  N13   110.57  3.000
 01J  HO4   O14  C14   107.12  3.000
 01J  C26   C21  C22   117.71  3.000
 01J  C26   C21  C12   118.50  3.000
 01J  C22   C21  C12   123.57  3.000
 01J  H22   C22  C23   118.64  3.000
 01J  H22   C22  C21   120.23  3.000
 01J  C23   C22  C21   121.13  3.000
 01J  H23   C23  C24   120.09  3.000
 01J  H23   C23  C22   119.41  3.000
 01J  C24   C23  C22   120.50  3.000
 01J  H24   C24  C25   120.44  3.000
 01J  H24   C24  C23   120.55  3.000
 01J  C25   C24  C23   119.00  3.000
 01J  H25   C25  C26   119.68  3.000
 01J  H25   C25  C24   120.14  3.000
 01J  C26   C25  C24   120.18  3.000
 01J  H26   C26  C25   118.92  3.000
 01J  H26   C26  C21   119.63  3.000
 01J  C25   C26  C21   121.45  3.000
 01J  C36   C31  C32   117.92  3.000
 01J  C36   C31  C12   122.92  3.000
 01J  C32   C31  C12   119.15  3.000
 01J  H32   C32  C33   119.18  3.000
 01J  H32   C32  C31   119.38  3.000
 01J  C33   C32  C31   121.45  3.000
 01J  H33   C33  C34   120.28  3.000
 01J  H33   C33  C32   119.72  3.000
 01J  C34   C33  C32   119.99  3.000
 01J  H34   C34  C35   120.34  3.000
 01J  H34   C34  C33   120.43  3.000
 01J  C35   C34  C33   119.23  3.000
 01J  H35   C35  C36   119.43  3.000
 01J  H35   C35  C34   120.04  3.000
 01J  C36   C35  C34   120.53  3.000
 01J  H36   C36  C35   118.77  3.000
 01J  H36   C36  C31   120.33  3.000
 01J  C35   C36  C31   120.88  3.000
 01J  C46   N41  C42   110.13  3.000
 01J  C46   N41  C14   115.17  3.000
 01J  C42   N41  C14   113.92  3.000
 01J  H422  C42  H421  107.24  3.000
 01J  H422  C42  C43   108.76  3.000
 01J  H421  C42  C43   109.26  3.000
 01J  H422  C42  N41   109.66  3.000
 01J  H421  C42  N41   112.50  3.000
 01J  C43   C42  N41   109.34  3.000
 01J  H432  C43  H431  108.00  3.000
 01J  H432  C43  O44   110.38  3.000
 01J  H431  C43  O44   107.37  3.000
 01J  H432  C43  C42   109.08  3.000
 01J  H431  C43  C42   110.35  3.000
 01J  O44   C43  C42   111.58  3.000
 01J  C45   O44  C43   110.93  3.000
 01J  H452  C45  H451  107.96  3.000
 01J  H452  C45  C46   109.20  3.000
 01J  H451  C45  C46   110.18  3.000
 01J  H452  C45  O44   110.31  3.000
 01J  H451  C45  O44   107.28  3.000
 01J  C46   C45  O44   111.83  3.000
 01J  H462  C46  H461  107.55  3.000
 01J  H462  C46  C45   109.40  3.000
 01J  H461  C46  C45   108.88  3.000
 01J  H462  C46  N41   112.25  3.000
 01J  H461  C46  N41   109.57  3.000
 01J  C45   C46  N41   109.14  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
 01J  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 01J  CONST_02  C24  C25  C26  C21     0.00   0.0  0
 01J  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 01J  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 01J  CONST_05  C26  C21  C22  C23     0.00   0.0  0
 01J  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 01J  CONST_07  C34  C33  C32  C31     0.00   0.0  0
 01J  CONST_08  C34  C35  C36  C31     0.00   0.0  0
 01J  CONST_09  C35  C36  C31  C32     0.00   0.0  0
 01J  CONST_10  C35  C34  C33  C32     0.00   0.0  0
 01J  CONST_11  C36  C31  C32  C33     0.00   0.0  0
 01J  CONST_12  C36  C35  C34  C33     0.00   0.0  0
 01J  CONST_13  C23  C22  C21  C12   180.00   0.0  0
 01J  CONST_14  C25  C26  C21  C12   180.00   0.0  0
 01J  CONST_15  C33  C32  C31  C12   180.00   0.0  0
 01J  CONST_16  C35  C36  C31  C12   180.00   0.0  0
 01J  CONST_17  H23  C23  C22  C21   180.00   0.0  0
 01J  CONST_18  H25  C25  C26  C21   180.00   0.0  0
 01J  CONST_19  H26  C26  C21  C22   180.00   0.0  0
 01J  CONST_20  H24  C24  C23  C22   180.00   0.0  0
 01J  CONST_21  H22  C22  C23  C24   180.00   0.0  0
 01J  CONST_22  H33  C33  C32  C31   180.00   0.0  0
 01J  CONST_23  H35  C35  C36  C31   180.00   0.0  0
 01J  CONST_24  H36  C36  C31  C32   180.00   0.0  0
 01J  CONST_25  H34  C34  C33  C32   180.00   0.0  0
 01J  CONST_26  H32  C32  C33  C34   180.00   0.0  0
 01J  Var_01    O44  C43  C42  N41    57.51  30.0  1
 01J  Var_02    O44  C45  C46  N41   -57.27  30.0  1
 01J  Var_03    C45  C46  N41  C42    57.74  30.0  1
 01J  Var_04    C46  N41  C42  C43   -57.94  30.0  1
 01J  Var_05    C46  C45  O44  C43    57.01  30.0  1
 01J  Var_06    C32  C31  C12  C21  -112.61  30.0  2
 01J  Var_07    C31  C12  C21  C22    -5.44  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
 01J  chir_01  C11  C10  C12  N13  negativ
 01J  chir_02  C14  O14  N13  N41  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
 01J  plan-1  C12  0.020
 01J  plan-1  C21  0.020
 01J  plan-1  C22  0.020
 01J  plan-1  C23  0.020
 01J  plan-1  C24  0.020
 01J  plan-1  C25  0.020
 01J  plan-1  C26  0.020
 01J  plan-1  H22  0.020
 01J  plan-1  H23  0.020
 01J  plan-1  H24  0.020
 01J  plan-1  H25  0.020
 01J  plan-1  H26  0.020
 01J  plan-2  C12  0.020
 01J  plan-2  C31  0.020
 01J  plan-2  C32  0.020
 01J  plan-2  C33  0.020
 01J  plan-2  C34  0.020
 01J  plan-2  C35  0.020
 01J  plan-2  C36  0.020
 01J  plan-2  H32  0.020
 01J  plan-2  H33  0.020
 01J  plan-2  H34  0.020
 01J  plan-2  H35  0.020
 01J  plan-2  H36  0.020
 01J  plan-3  C10  0.020
 01J  plan-3  O10  0.020
 01J  plan-3  C11  0.020
 01J  plan-3  OXT  0.020

