# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:43:25 2022
#   Inital geometry file: a 74 line input string
#   Ligand name: [(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CNC(O)=O)Cc1ccc(O)cc1
#
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
 MFH  MFH  '[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid'  L-peptide  28  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MFH
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
 MFH  C    C  C      0   0.499  -29.3983  37.1552  -16.9109
 MFH  O    O  O      0  -0.641  -29.7416  38.3163  -16.6009
 MFH  N1   N  NH2    0  -0.804  -25.5237  37.7641  -16.5007
 MFH  C2   C  CH2    0  -0.247  -27.3795  38.1184  -18.0259
 MFH  N2   N  NH1    0  -0.671  -28.1376  37.0058  -17.5165
 MFH  CA   C  CH1    0  -0.074  -26.4654  38.7615  -16.9846
 MFH  CB   C  CH2    0  -0.493  -25.7136  39.9417  -17.6057
 MFH  CG   C  CR6    0   0.103  -24.8000  40.6312  -16.6317
 MFH  CD1  C  CR16   0  -0.291  -25.2996  41.5213  -15.6841
 MFH  CD2  C  CR16   0  -0.299  -23.4319  40.3697  -16.6069
 MFH  CE1  C  CR16   0  -0.323  -22.5918  40.9633  -15.6769
 MFH  CE2  C  CR16   0  -0.366  -24.4759  42.1245  -14.7448
 MFH  CZ   C  CR6    0   0.333  -23.1114  41.8450  -14.7332
 MFH  OH   O  OH1    0  -0.633  -22.2573  42.3944  -13.8426
 MFH  H5   H  HCH2   0   0.210  -26.7543  37.7563  -18.8475
 MFH  H6   H  HCH2   0   0.202  -28.0349  38.8897  -18.4432
 MFH  H7   H  HNH1   0   0.347  -27.9703  36.1154  -17.9527
 MFH  H8   H  HCH1   0   0.192  -27.1047  39.1602  -16.1826
 MFH  H9   H  HCH2   0   0.227  -25.1379  39.5806  -18.4631
 MFH  H10  H  HCH2   0   0.233  -26.4489  40.6528  -17.9937
 MFH  H11  H  HCR6   0   0.245  -26.3585  41.7544  -15.6753
 MFH  H12  H  HCR6   0   0.244  -23.0081  39.6850  -17.3323
 MFH  H13  H  HCR6   0   0.255  -21.5313  40.7430  -15.6801
 MFH  H14  H  HCR6   0   0.263  -24.8982  42.8148  -14.0225
 MFH  H15  H  HOH1   0   0.470  -22.7325  42.9750  -13.2375
 MFH  OXT  O  OC    -1  -0.655  -30.0413  36.0992  -16.7254
 MFH  H2   H  HNH2   0   0.340  -25.0217  38.1255  -15.6990
 MFH  H3   H  HNH2   0   0.335  -26.0554  36.9717  -16.1593

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
 MFH  C2   N2   single    1.440  0.020  1.440
 MFH  C2   CA   single    1.528  0.020  1.528
 MFH  N2   C    single    1.406  0.020  1.406
 MFH  CB   CA   single    1.521  0.033  1.521
 MFH  CB   CG   single    1.503  0.020  1.503
 MFH  CA   N1   single    1.455  0.020  1.455
 MFH  C    O    deloc     1.231  0.020  1.231
 MFH  CG   CD2  aromatic  1.393  0.020  1.393
 MFH  CG   CD1  aromatic  1.393  0.020  1.393
 MFH  CD2  CE1  aromatic  1.387  0.020  1.387
 MFH  CD1  CE2  aromatic  1.387  0.020  1.387
 MFH  CE1  CZ   aromatic  1.392  0.020  1.392
 MFH  CE2  CZ   aromatic  1.393  0.020  1.393
 MFH  CZ   OH   single    1.351  0.020  1.351
 MFH  N1   H2   single    0.890  0.020  1.040
 MFH  N1   H3   single    0.890  0.020  1.040
 MFH  C2   H5   single    0.970  0.020  1.090
 MFH  C2   H6   single    0.970  0.020  1.090
 MFH  N2   H7   single    0.890  0.020  1.040
 MFH  CA   H8   single    0.970  0.020  1.090
 MFH  CB   H9   single    0.970  0.020  1.090
 MFH  CB   H10  single    0.970  0.020  1.090
 MFH  CD1  H11  single    0.930  0.020  1.080
 MFH  CD2  H12  single    0.930  0.020  1.080
 MFH  CE1  H13  single    0.930  0.020  1.080
 MFH  CE2  H14  single    0.930  0.020  1.080
 MFH  OH   H15  single    0.850  0.020  0.980
 MFH  C    OXT  deloc     1.250  0.020  1.250

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
 MFH  OXT  C    N2   115.80  3.000
 MFH  OXT  C    O    127.34  3.000
 MFH  N2   C    O    116.85  3.000
 MFH  H3   N1   H2   105.81  3.000
 MFH  H3   N1   CA   107.97  3.000
 MFH  H2   N1   CA   109.86  3.000
 MFH  H6   C2   H5   106.80  3.000
 MFH  H6   C2   CA   108.75  3.000
 MFH  H5   C2   CA   108.01  3.000
 MFH  H6   C2   N2   111.36  3.000
 MFH  H5   C2   N2   108.11  3.000
 MFH  CA   C2   N2   113.54  3.000
 MFH  H7   N2   C2   116.31  3.000
 MFH  H7   N2   C    115.47  3.000
 MFH  C2   N2   C    122.84  3.000
 MFH  H8   CA   CB   107.56  3.000
 MFH  H8   CA   C2   107.56  3.000
 MFH  CB   CA   C2   109.99  3.000
 MFH  H8   CA   N1   112.46  3.000
 MFH  CB   CA   N1   110.23  3.000
 MFH  C2   CA   N1   109.00  3.000
 MFH  H10  CB   H9   106.87  3.000
 MFH  H10  CB   CG   109.89  3.000
 MFH  H9   CB   CG   109.84  3.000
 MFH  H10  CB   CA   108.36  3.000
 MFH  H9   CB   CA   108.78  3.000
 MFH  CG   CB   CA   112.91  3.000
 MFH  CD2  CG   CD1  117.39  3.000
 MFH  CD1  CG   CB   121.07  3.000
 MFH  CD2  CG   CB   121.50  3.000
 MFH  H11  CD1  CE2  118.75  3.000
 MFH  H11  CD1  CG   119.55  3.000
 MFH  CE2  CD1  CG   121.70  3.000
 MFH  H12  CD2  CE1  118.85  3.000
 MFH  H12  CD2  CG   119.38  3.000
 MFH  CE1  CD2  CG   121.77  3.000
 MFH  H13  CE1  CZ   119.75  3.000
 MFH  H13  CE1  CD2  120.27  3.000
 MFH  CZ   CE1  CD2  119.98  3.000
 MFH  H14  CE2  CZ   120.23  3.000
 MFH  H14  CE2  CD1  119.76  3.000
 MFH  CZ   CE2  CD1  120.01  3.000
 MFH  OH   CZ   CE2  122.91  3.000
 MFH  OH   CZ   CE1  117.95  3.000
 MFH  CE2  CZ   CE1  119.15  3.000
 MFH  H15  OH   CZ   110.32  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
 MFH  CONST_01  CZ   CE1  CD2  CG     0.00   0.0  0
 MFH  CONST_02  CZ   CE2  CD1  CG     0.00   0.0  0
 MFH  CONST_03  CE1  CD2  CG   CD1    0.00   0.0  0
 MFH  CONST_04  CE1  CZ   CE2  CD1    0.00   0.0  0
 MFH  CONST_05  CE2  CD1  CG   CD2    0.00   0.0  0
 MFH  CONST_06  CE2  CZ   CE1  CD2    0.00   0.0  0
 MFH  CONST_07  CE1  CD2  CG   CB   180.00   0.0  0
 MFH  CONST_08  CE2  CD1  CG   CB   180.00   0.0  0
 MFH  CONST_09  OH   CZ   CE2  CD1  180.00   0.0  0
 MFH  CONST_10  OH   CZ   CE1  CD2  180.00   0.0  0
 MFH  CONST_11  H13  CE1  CD2  CG   180.00   0.0  0
 MFH  CONST_12  H14  CE2  CD1  CG   180.00   0.0  0
 MFH  CONST_13  H12  CD2  CG   CD1  180.00   0.0  0
 MFH  CONST_14  H11  CD1  CG   CD2  180.00   0.0  0
 MFH  Var_01    CD2  CG   CB   CA    99.30  30.0  2
 MFH  Var_02    CA   C2   N2   C     88.63  30.0  1
 MFH  Var_03    C2   N2   C    O    -12.95  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
 MFH  chir_01  CA  C2  CB  N1  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
 MFH  plan-1  CB   0.020
 MFH  plan-1  CG   0.020
 MFH  plan-1  CD1  0.020
 MFH  plan-1  CD2  0.020
 MFH  plan-1  CE1  0.020
 MFH  plan-1  CE2  0.020
 MFH  plan-1  CZ   0.020
 MFH  plan-1  OH   0.020
 MFH  plan-1  H11  0.020
 MFH  plan-1  H12  0.020
 MFH  plan-1  H13  0.020
 MFH  plan-1  H14  0.020
 MFH  plan-2  C    0.020
 MFH  plan-2  O    0.020
 MFH  plan-2  N2   0.020
 MFH  plan-2  OXT  0.020

