# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:21:16 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (4S)-5-hydroxy-N-methyl-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C[C@H](C)CO)C(O)=O
#
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
 F7S  F7S  (4S)-5-hydroxy-N-methyl-L-leucine  L-peptide  26  11  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F7S
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
 F7S  C1   C  CH3   0  -0.528  -1.8558  -2.4339   0.2419
 F7S  N    N  NH1   0  -0.596  -0.9594  -1.5207  -0.4392
 F7S  CA   C  CH1   0  -0.180  -0.8330  -0.2392   0.2076
 F7S  C    C  C     0   0.544  -2.0696   0.6010  -0.0631
 F7S  O    O  O     0  -0.435  -2.8007   0.4765  -1.0110
 F7S  CB   C  CH2   0  -0.449   0.3788   0.5334  -0.3357
 F7S  CG   C  CH1   0  -0.284   1.7436  -0.0373   0.0612
 F7S  CD   C  CH2   0  -0.122   2.8174   0.7829  -0.6424
 F7S  OD   O  OH1   0  -0.673   4.0840   0.2121  -0.4023
 F7S  CE   C  CH3   0  -0.664   1.9441  -0.0478   1.5730
 F7S  O1   O  OH1   0  -0.595  -2.2329   1.5359   0.8682
 F7S  H1   H  HCH3  0   0.199  -1.6217  -2.5774   1.3055
 F7S  H2   H  HCH3  0   0.227  -2.8860  -2.0813   0.1752
 F7S  H3   H  HCH3  0   0.237  -1.8184  -3.4084  -0.2439
 F7S  H4   H  HNH1  0   0.358  -0.0473  -1.9498  -0.5121
 F7S  H6   H  HCH1  0   0.238  -0.7354  -0.3247   1.3019
 F7S  H7   H  HCH2  0   0.245   0.2944   0.5652  -1.4263
 F7S  H8   H  HCH2  0   0.245   0.3267   1.5687   0.0131
 F7S  H9   H  HCH1  0   0.226   1.8326  -1.0651  -0.3117
 F7S  H10  H  HCH2  0   0.198   2.5964   0.8132  -1.7183
 F7S  H11  H  HCH2  0   0.188   2.7681   1.8195  -0.2795
 F7S  H12  H  HOH1  0   0.454   4.7508   0.8046  -0.7601
 F7S  H13  H  HCH3  0   0.231   1.2535  -0.7301   2.0699
 F7S  H14  H  HCH3  0   0.239   2.9514  -0.3672   1.8358
 F7S  H15  H  HCH3  0   0.216   1.7855   0.9487   1.9925
 F7S  H16  H  HOH1  0   0.480  -2.9886   2.0995   0.6448

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
 F7S  N   C1   single  1.450  0.020  1.450
 F7S  N   CA   single  1.458  0.019  1.458
 F7S  O   C    double  1.231  0.020  1.231
 F7S  OD  CD   single  1.410  0.020  1.410
 F7S  C   CA   single  1.525  0.021  1.525
 F7S  CA  CB   single  1.521  0.033  1.521
 F7S  CB  CG   single  1.532  0.020  1.532
 F7S  CD  CG   single  1.523  0.020  1.523
 F7S  CG  CE   single  1.525  0.020  1.525
 F7S  C   O1   single  1.330  0.020  1.330
 F7S  C1  H1   single  0.970  0.020  1.090
 F7S  C1  H2   single  0.970  0.020  1.090
 F7S  C1  H3   single  0.970  0.020  1.090
 F7S  N   H4   single  0.890  0.020  1.040
 F7S  CA  H6   single  0.970  0.020  1.090
 F7S  CB  H7   single  0.970  0.020  1.090
 F7S  CB  H8   single  0.970  0.020  1.090
 F7S  CG  H9   single  0.970  0.020  1.090
 F7S  CD  H10  single  0.970  0.020  1.090
 F7S  CD  H11  single  0.970  0.020  1.090
 F7S  OD  H12  single  0.850  0.020  0.980
 F7S  CE  H13  single  0.970  0.020  1.090
 F7S  CE  H14  single  0.970  0.020  1.090
 F7S  CE  H15  single  0.970  0.020  1.090
 F7S  O1  H16  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
 F7S  H3   C1  H2   107.12  3.000
 F7S  H3   C1  H1   107.91  3.000
 F7S  H2   C1  H1   107.62  3.000
 F7S  H3   C1  N    109.43  3.000
 F7S  H2   C1  N    110.59  3.000
 F7S  H1   C1  N    113.91  3.000
 F7S  H4   N   CA   109.32  3.000
 F7S  H4   N   C1   108.93  3.000
 F7S  CA   N   C1   113.80  3.000
 F7S  H6   CA  CB   108.68  3.000
 F7S  H6   CA  C    106.98  3.000
 F7S  CB   CA  C    110.50  1.500
 F7S  H6   CA  N    112.61  3.000
 F7S  CB   CA  N    110.40  1.500
 F7S  C    CA  N    111.00  2.800
 F7S  O1   C   O    123.35  3.000
 F7S  O1   C   CA   111.34  3.000
 F7S  O    C   CA   120.80  1.700
 F7S  H8   CB  H7   106.65  3.000
 F7S  H8   CB  CG   108.21  3.000
 F7S  H7   CB  CG   109.74  3.000
 F7S  H8   CB  CA   109.00  3.000
 F7S  H7   CB  CA   107.83  3.000
 F7S  CG   CB  CA   115.08  3.000
 F7S  H9   CG  CE   108.65  3.000
 F7S  H9   CG  CD   106.87  3.000
 F7S  CE   CG  CD   111.65  3.000
 F7S  H9   CG  CB   109.47  3.000
 F7S  CE   CG  CB   112.12  3.000
 F7S  CD   CG  CB   107.93  3.000
 F7S  H11  CD  H10  106.75  3.000
 F7S  H11  CD  OD   111.45  3.000
 F7S  H10  CD  OD   111.02  3.000
 F7S  H11  CD  CG   108.88  3.000
 F7S  H10  CD  CG   108.99  3.000
 F7S  OD   CD  CG   109.67  3.000
 F7S  H12  OD  CD   108.08  3.000
 F7S  H15  CE  H14  108.00  3.000
 F7S  H15  CE  H13  107.68  3.000
 F7S  H14  CE  H13  107.00  3.000
 F7S  H15  CE  CG   110.80  3.000
 F7S  H14  CE  CG   111.28  3.000
 F7S  H13  CE  CG   111.88  3.000
 F7S  H16  O1  C    110.07  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
 F7S  CONST_01  H16  O1  C  CA  180.00   0.0  0
 F7S  Var_01    H1   C1  N  CA  -53.22  30.0  3

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
 F7S  chir_01  CA  N   C   CB  positiv
 F7S  chir_02  CG  CB  CD  CE  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
 F7S  plan-1  CA   0.020
 F7S  plan-1  C    0.020
 F7S  plan-1  O    0.020
 F7S  plan-1  O1   0.020
 F7S  plan-1  H16  0.020

