# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:51:10 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: (2S)-hydroxy(phenyl)ethanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](C#N)c1ccccc1
#
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
 MNN  MNN  (2S)-hydroxy(phenyl)ethanenitrile  ligand  17  10  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MNN
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
 MNN  C1   C  CR6   0   0.092  -0.0698  -0.0796   0.2312
 MNN  C2   C  CR16  0  -0.296  -0.9622  -0.8680   0.9486
 MNN  C3   C  CR16  0  -0.240  -2.3168  -0.8417   0.6468
 MNN  C4   C  CR16  0  -0.255  -2.7859  -0.0221  -0.3706
 MNN  C5   C  CR16  0  -0.239  -1.8978   0.7699  -1.0878
 MNN  C6   C  CR16  0  -0.278  -0.5439   0.7421  -0.7881
 MNN  C7   C  CH1   0  -0.122   1.3896  -0.0662   0.6210
 MNN  C8   C  CSP   0   0.100   2.2457  -0.1810  -0.5787
 MNN  N9   N  NS    0  -0.255   2.9221  -0.2650  -1.5048
 MNN  O10  O  OH1   0  -0.623   1.7594   1.0474   1.3831
 MNN  H2   H  HCR6  0   0.267  -0.5971  -1.5080   1.7427
 MNN  H3   H  HCR6  0   0.265  -3.0036  -1.4641   1.2049
 MNN  H4   H  HCR6  0   0.265  -3.8413  -0.0037  -0.6088
 MNN  H5   H  HCR6  0   0.265  -2.2595   1.4064  -1.8845
 MNN  H6   H  HCR6  0   0.269   0.1395   1.3569  -1.3632
 MNN  H7   H  HCH1  0   0.323   1.6033  -0.9471   1.2319
 MNN  H10  H  HOH1  0   0.463   1.4517   1.8510   0.9475

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
 MNN  C1   C2   aromatic  1.390  0.020  1.390
 MNN  C1   C6   aromatic  1.392  0.020  1.392
 MNN  C1   C7   single    1.511  0.020  1.511
 MNN  C2   C3   aromatic  1.388  0.020  1.388
 MNN  C2   H2   single    0.930  0.020  1.080
 MNN  C3   C4   aromatic  1.388  0.020  1.388
 MNN  C3   H3   single    0.930  0.020  1.080
 MNN  C4   C5   aromatic  1.389  0.020  1.389
 MNN  C4   H4   single    0.930  0.020  1.080
 MNN  C5   C6   aromatic  1.387  0.020  1.387
 MNN  C5   H5   single    0.930  0.020  1.080
 MNN  C6   H6   single    0.930  0.020  1.080
 MNN  C7   C8   single    1.478  0.020  1.478
 MNN  C7   O10  single    1.399  0.020  1.399
 MNN  C7   H7   single    0.970  0.020  1.090
 MNN  C8   N9   triple    1.150  0.020  1.150
 MNN  O10  H10  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
 MNN  C7   C1   C6   120.84  3.000
 MNN  C7   C1   C2   119.47  3.000
 MNN  C6   C1   C2   119.60  3.000
 MNN  H2   C2   C3   119.96  3.000
 MNN  H2   C2   C1   119.81  3.000
 MNN  C3   C2   C1   120.23  3.000
 MNN  H3   C3   C4   120.22  3.000
 MNN  H3   C3   C2   119.77  3.000
 MNN  C4   C3   C2   120.02  3.000
 MNN  H4   C4   C5   120.01  3.000
 MNN  H4   C4   C3   120.06  3.000
 MNN  C5   C4   C3   119.93  3.000
 MNN  H5   C5   C6   119.82  3.000
 MNN  H5   C5   C4   120.12  3.000
 MNN  C6   C5   C4   120.07  3.000
 MNN  H6   C6   C5   119.29  3.000
 MNN  H6   C6   C1   120.55  3.000
 MNN  C5   C6   C1   120.16  3.000
 MNN  H7   C7   O10  106.58  3.000
 MNN  H7   C7   C8   106.13  3.000
 MNN  O10  C7   C8   110.53  3.000
 MNN  H7   C7   C1   109.02  3.000
 MNN  O10  C7   C1   113.76  3.000
 MNN  C8   C7   C1   110.45  3.000
 MNN  N9   C8   C7   180.00  3.000
 MNN  H10  O10  C7   109.44  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
 MNN  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 MNN  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 MNN  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 MNN  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 MNN  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 MNN  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 MNN  CONST_07  C7  C1  C2  C3  180.00  0.0  0
 MNN  CONST_08  C7  C1  C6  C5  180.00  0.0  0
 MNN  CONST_09  H3  C3  C2  C1  180.00  0.0  0
 MNN  CONST_10  H5  C5  C6  C1  180.00  0.0  0
 MNN  CONST_11  H6  C6  C1  C2  180.00  0.0  0
 MNN  CONST_12  H4  C4  C3  C2  180.00  0.0  0
 MNN  CONST_13  H2  C2  C3  C4  180.00  0.0  0

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
 MNN  chir_01  C7  C1  C8  O10  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
 MNN  plan-1  C1  0.020
 MNN  plan-1  C2  0.020
 MNN  plan-1  C3  0.020
 MNN  plan-1  C4  0.020
 MNN  plan-1  C5  0.020
 MNN  plan-1  C6  0.020
 MNN  plan-1  C7  0.020
 MNN  plan-1  H2  0.020
 MNN  plan-1  H3  0.020
 MNN  plan-1  H4  0.020
 MNN  plan-1  H5  0.020
 MNN  plan-1  H6  0.020

