# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:26:40 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  50  26  .  2022-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.552  -0.7239  -0.7780   1.7857
 01J  O10   O  O     0  -0.439  -0.1625  -0.1260   2.6286
 01J  C11   C  CH1   0  -0.138  -0.3374  -0.8472   0.3164
 01J  C12   C  CH1   0  -0.495  -1.3663  -0.1363  -0.6142
 01J  N13   N  NH1   0  -0.636   0.9706  -0.2803   0.1054
 01J  C14   C  CH1   0   0.353   2.0660  -1.2079   0.2021
 01J  O14   O  OH1   0  -0.672   2.1307  -1.7319   1.5046
 01J  C21   C  CR6   0   0.204  -2.7231  -0.8214  -0.6442
 01J  C22   C  CR16  0  -0.327  -3.9149  -0.1970  -0.2960
 01J  C23   C  CR16  0  -0.240  -5.1279  -0.8712  -0.3873
 01J  C24   C  CR16  0  -0.272  -5.1719  -2.1809  -0.8374
 01J  C25   C  CR16  0  -0.243  -3.9891  -2.8108  -1.2069
 01J  C26   C  CR16  0  -0.302  -2.7838  -2.1352  -1.1128
 01J  C31   C  CR6   0   0.189  -1.3882   1.3611  -0.4129
 01J  C32   C  CR16  0  -0.330  -0.9258   2.1847  -1.4363
 01J  C33   C  CR16  0  -0.239  -0.9019   3.5665  -1.2959
 01J  C34   C  CR16  0  -0.268  -1.3458   4.1514  -0.1196
 01J  C35   C  CR16  0  -0.244  -1.8175   3.3432   0.9070
 01J  C36   C  CR16  0  -0.307  -1.8370   1.9639   0.7625
 01J  N41   N  NT    0  -0.479   3.2529  -0.5486  -0.2638
 01J  C42   C  CH2   0  -0.307   4.3777  -1.4416  -0.4738
 01J  C43   C  CH2   0  -0.185   5.4820  -0.6951  -1.1985
 01J  O44   O  O2    0  -0.486   5.8891   0.4507  -0.4822
 01J  C45   C  CH2   0  -0.184   4.7981   1.3152  -0.2521
 01J  C46   C  CH2   0  -0.329   3.6747   0.6200   0.4942
 01J  H11   H  HCH1  0   0.269  -0.3649  -1.9122   0.0412
 01J  H12   H  HCH1  0   0.294  -0.9490  -0.3036  -1.6132
 01J  HN3   H  HNH1  0   0.366   1.0249   0.2045  -0.7802
 01J  H14   H  HCH1  0   0.219   1.9282  -2.0946  -0.4360
 01J  HO4   H  HOH1  0   0.445   2.0635  -0.9975   2.1273
 01J  H22   H  HCR6  0   0.257  -3.9183   0.8301   0.0412
 01J  H23   H  HCR6  0   0.254  -6.0418  -0.3617  -0.1097
 01J  H24   H  HCR6  0   0.254  -6.1166  -2.7034  -0.9140
 01J  H25   H  HCR6  0   0.254  -4.0070  -3.8278  -1.5776
 01J  H26   H  HCR6  0   0.250  -1.8744  -2.6381  -1.4220
 01J  H32   H  HCR6  0   0.256  -0.5781   1.7402  -2.3619
 01J  H33   H  HCR6  0   0.256  -0.5365   4.1818  -2.1081
 01J  H34   H  HCR6  0   0.256  -1.3302   5.2273  -0.0030
 01J  H35   H  HCR6  0   0.257  -2.1757   3.7869   1.8269
 01J  H36   H  HCR6  0   0.260  -2.2319   1.3706   1.5763
 01J  H421  H  HCH2  0   0.207   4.7692  -1.8482   0.4714
 01J  H422  H  HCH2  0   0.243   4.0636  -2.2902  -1.0866
 01J  H431  H  HCH2  0   0.236   6.3574  -1.3360  -1.3136
 01J  H432  H  HCH2  0   0.200   5.1297  -0.4154  -2.2015
 01J  H451  H  HCH2  0   0.236   5.1687   2.1588   0.3324
 01J  H452  H  HCH2  0   0.199   4.4118   1.7059  -1.2044
 01J  H461  H  HCH2  0   0.253   2.8419   1.3152   0.6025
 01J  H462  H  HCH2  0   0.206   4.0230   0.3585   1.5061
 01J  OXT   O  OH1   0  -0.582  -1.7787  -1.5399   2.0411
 01J  HXT   H  HOH1  0   0.479  -2.0185  -1.4684   2.9774

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   double    1.205  0.020  1.205
 01J  C10  C11   single    1.521  0.020  1.521
 01J  C11  C12   single    1.559  0.020  1.559
 01J  C11  N13   single    1.441  0.020  1.441
 01J  C11  H11   single    0.970  0.020  1.090
 01J  C12  C21   single    1.520  0.020  1.520
 01J  C12  C31   single    1.511  0.020  1.511
 01J  C12  H12   single    0.970  0.020  1.090
 01J  N13  C14   single    1.439  0.020  1.439
 01J  N13  HN3   single    0.890  0.020  1.040
 01J  C14  O14   single    1.405  0.020  1.405
 01J  C14  N41   single    1.435  0.020  1.435
 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  1.389  0.020  1.389
 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    1.451  0.020  1.451
 01J  N41  C46   single    1.455  0.020  1.455
 01J  C42  C43   single    1.517  0.020  1.517
 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    1.411  0.020  1.411
 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   single    1.326  0.020  1.326
 01J  OXT  HXT   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
 01J  OXT   C10  C11   111.23  3.000
 01J  OXT   C10  O10   123.16  3.000
 01J  C11   C10  O10   125.61  3.000
 01J  H11   C11  N13   111.51  3.000
 01J  H11   C11  C12   106.00  3.000
 01J  N13   C11  C12   109.41  3.000
 01J  H11   C11  C10   106.22  3.000
 01J  N13   C11  C10   110.75  3.000
 01J  C12   C11  C10   112.85  3.000
 01J  H12   C12  C31   106.16  3.000
 01J  H12   C12  C21   104.66  3.000
 01J  C31   C12  C21   115.87  3.000
 01J  H12   C12  C11   102.91  3.000
 01J  C31   C12  C11   112.45  3.000
 01J  C21   C12  C11   113.29  3.000
 01J  HN3   N13  C14   109.10  3.000
 01J  HN3   N13  C11   111.45  3.000
 01J  C14   N13  C11   115.31  3.000
 01J  H14   C14  N41   106.57  3.000
 01J  H14   C14  O14   104.04  3.000
 01J  N41   C14  O14   115.72  3.000
 01J  H14   C14  N13   112.65  3.000
 01J  N41   C14  N13   108.16  3.000
 01J  O14   C14  N13   109.74  3.000
 01J  HO4   O14  C14   108.12  3.000
 01J  C26   C21  C22   118.01  3.000
 01J  C26   C21  C12   118.00  3.000
 01J  C22   C21  C12   123.91  3.000
 01J  H22   C22  C23   118.57  3.000
 01J  H22   C22  C21   120.51  3.000
 01J  C23   C22  C21   120.91  3.000
 01J  H23   C23  C24   120.10  3.000
 01J  H23   C23  C22   119.43  3.000
 01J  C24   C23  C22   120.47  3.000
 01J  H24   C24  C25   120.34  3.000
 01J  H24   C24  C23   120.47  3.000
 01J  C25   C24  C23   119.19  3.000
 01J  H25   C25  C26   119.73  3.000
 01J  H25   C25  C24   120.18  3.000
 01J  C26   C25  C24   120.09  3.000
 01J  H26   C26  C25   118.97  3.000
 01J  H26   C26  C21   119.72  3.000
 01J  C25   C26  C21   121.31  3.000
 01J  C36   C31  C32   118.06  3.000
 01J  C36   C31  C12   123.03  3.000
 01J  C32   C31  C12   118.90  3.000
 01J  H32   C32  C33   119.25  3.000
 01J  H32   C32  C31   119.43  3.000
 01J  C33   C32  C31   121.31  3.000
 01J  H33   C33  C34   120.32  3.000
 01J  H33   C33  C32   119.70  3.000
 01J  C34   C33  C32   119.98  3.000
 01J  H34   C34  C35   120.24  3.000
 01J  H34   C34  C33   120.40  3.000
 01J  C35   C34  C33   119.36  3.000
 01J  H35   C35  C36   119.45  3.000
 01J  H35   C35  C34   120.13  3.000
 01J  C36   C35  C34   120.42  3.000
 01J  H36   C36  C35   118.17  3.000
 01J  H36   C36  C31   120.95  3.000
 01J  C35   C36  C31   120.86  3.000
 01J  C46   N41  C42   110.16  3.000
 01J  C46   N41  C14   116.07  3.000
 01J  C42   N41  C14   113.90  3.000
 01J  H422  C42  H421  107.27  3.000
 01J  H422  C42  C43   108.87  3.000
 01J  H421  C42  C43   109.45  3.000
 01J  H422  C42  N41   109.64  3.000
 01J  H421  C42  N41   112.25  3.000
 01J  C43   C42  N41   109.30  3.000
 01J  H432  C43  H431  108.08  3.000
 01J  H432  C43  O44   110.43  3.000
 01J  H431  C43  O44   107.40  3.000
 01J  H432  C43  C42   109.13  3.000
 01J  H431  C43  C42   110.20  3.000
 01J  O44   C43  C42   111.53  3.000
 01J  C45   O44  C43   110.93  3.000
 01J  H452  C45  H451  107.97  3.000
 01J  H452  C45  C46   109.19  3.000
 01J  H451  C45  C46   110.01  3.000
 01J  H452  C45  O44   110.38  3.000
 01J  H451  C45  O44   107.37  3.000
 01J  C46   C45  O44   111.84  3.000
 01J  H462  C46  H461  107.55  3.000
 01J  H462  C46  C45   109.05  3.000
 01J  H461  C46  C45   108.80  3.000
 01J  H462  C46  N41   112.30  3.000
 01J  H461  C46  N41   110.02  3.000
 01J  C45   C46  N41   109.05  3.000
 01J  HXT   OXT  C10   109.91  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  CONST_27  HXT  OXT  C10  O10     0.00   0.0  0
 01J  Var_01    O44  C43  C42  N41    57.58  30.0  1
 01J  Var_02    O44  C45  C46  N41   -57.28  30.0  1
 01J  Var_03    C45  C46  N41  C42    57.59  30.0  1
 01J  Var_04    C46  N41  C42  C43   -57.87  30.0  1
 01J  Var_05    C46  C45  O44  C43    57.27  30.0  1
 01J  Var_06    C32  C31  C12  C21  -115.36  30.0  2
 01J  Var_07    C31  C12  C21  C22   -10.41  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
 01J  plan-3  HXT  0.020

