# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:08:30 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: (2R)-N-hydroxy-1-phenylpropan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Cc1ccccc1)NO
#
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
 K7M  K7M  (2R)-N-hydroxy-1-phenylpropan-2-amine  ligand  24  11  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K7M
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
 K7M  C45  C  CR16  0  -0.302  5.9150  -39.2790  -18.3203
 K7M  C46  C  CR16  0  -0.243  5.1694  -38.1985  -18.7717
 K7M  C47  C  CR16  0  -0.273  5.3801  -37.6897  -20.0469
 K7M  C48  C  CR16  0  -0.240  6.3455  -38.2673  -20.8608
 K7M  C49  C  CR16  0  -0.316  7.0915  -39.3462  -20.4033
 K7M  C44  C  CR6   0   0.113  6.8853  -39.8725  -19.1274
 K7M  C43  C  CH2   0  -0.518  7.6658  -41.0622  -18.6470
 K7M  C41  C  CH1   0  -0.096  7.0646  -42.4203  -19.0693
 K7M  C42  C  CH3   0  -0.679  5.6689  -42.6371  -18.5009
 K7M  N7   N  NH1   0  -0.356  6.9781  -42.6429  -20.5037
 K7M  O1   O  OH1   0  -0.587  8.2410  -42.4617  -21.1002
 K7M  H1   H  HCR6  0   0.246  5.7452  -39.6647  -17.3215
 K7M  H2   H  HCR6  0   0.252  4.4251  -37.7509  -18.1253
 K7M  H3   H  HCR6  0   0.252  4.8014  -36.8462  -20.4010
 K7M  H4   H  HCR6  0   0.252  6.5225  -37.8757  -21.8545
 K7M  H5   H  HCR6  0   0.250  7.8519  -39.7774  -21.0442
 K7M  H6   H  HCH2  0   0.249  8.6947  -41.0021  -19.0060
 K7M  H7   H  HCH2  0   0.245  7.7189  -41.0528  -17.5555
 K7M  H8   H  HCH1  0   0.237  7.7228  -43.1952  -18.6646
 K7M  H9   H  HCH3  0   0.234  5.6604  -42.4647  -17.4245
 K7M  H10  H  HCH3  0   0.226  4.9403  -41.9576  -18.9479
 K7M  H11  H  HCH3  0   0.241  5.3303  -43.6569  -18.6834
 K7M  H12  H  HNH1  0   0.351  6.3893  -41.9181  -20.9078
 K7M  H13  H  HOH1  0   0.461  8.4224  -43.3095  -21.5166

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
 K7M  O1   N7   single    1.408  0.020  1.408
 K7M  C48  C49  aromatic  1.389  0.020  1.389
 K7M  C48  C47  aromatic  1.388  0.020  1.388
 K7M  N7   C41  single    1.454  0.020  1.454
 K7M  C49  C44  aromatic  1.396  0.020  1.396
 K7M  C47  C46  aromatic  1.389  0.020  1.389
 K7M  C44  C43  single    1.502  0.020  1.502
 K7M  C44  C45  aromatic  1.395  0.020  1.395
 K7M  C41  C43  single    1.544  0.020  1.544
 K7M  C41  C42  single    1.523  0.020  1.523
 K7M  C46  C45  aromatic  1.388  0.020  1.388
 K7M  C45  H1   single    0.930  0.020  1.080
 K7M  C46  H2   single    0.930  0.020  1.080
 K7M  C47  H3   single    0.930  0.020  1.080
 K7M  C48  H4   single    0.930  0.020  1.080
 K7M  C49  H5   single    0.930  0.020  1.080
 K7M  C43  H6   single    0.970  0.020  1.090
 K7M  C43  H7   single    0.970  0.020  1.090
 K7M  C41  H8   single    0.970  0.020  1.090
 K7M  C42  H9   single    0.970  0.020  1.090
 K7M  C42  H10  single    0.970  0.020  1.090
 K7M  C42  H11  single    0.970  0.020  1.090
 K7M  N7   H12  single    0.890  0.020  1.040
 K7M  O1   H13  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
 K7M  H1   C45  C44  119.39  3.000
 K7M  H1   C45  C46  119.49  3.000
 K7M  C44  C45  C46  121.11  3.000
 K7M  H2   C46  C47  120.06  3.000
 K7M  H2   C46  C45  119.80  3.000
 K7M  C47  C46  C45  120.14  3.000
 K7M  H3   C47  C48  120.27  3.000
 K7M  H3   C47  C46  120.31  3.000
 K7M  C48  C47  C46  119.42  3.000
 K7M  H4   C48  C49  119.69  3.000
 K7M  H4   C48  C47  120.08  3.000
 K7M  C49  C48  C47  120.23  3.000
 K7M  H5   C49  C44  119.62  3.000
 K7M  H5   C49  C48  119.41  3.000
 K7M  C44  C49  C48  120.97  3.000
 K7M  C43  C44  C49  120.96  3.000
 K7M  C43  C44  C45  120.90  3.000
 K7M  C49  C44  C45  118.13  3.000
 K7M  H7   C43  H6   106.39  3.000
 K7M  H7   C43  C41  107.44  3.000
 K7M  H6   C43  C41  109.00  3.000
 K7M  H7   C43  C44  109.75  3.000
 K7M  H6   C43  C44  109.94  3.000
 K7M  C41  C43  C44  114.01  3.000
 K7M  H8   C41  N7   106.99  3.000
 K7M  H8   C41  C42  108.21  3.000
 K7M  N7   C41  C42  106.97  3.000
 K7M  H8   C41  C43  106.71  3.000
 K7M  C42  C41  C43  112.34  3.000
 K7M  N7   C41  C43  115.31  3.000
 K7M  H11  C42  H10  107.84  3.000
 K7M  H11  C42  H9   108.10  3.000
 K7M  H10  C42  H9   107.49  3.000
 K7M  H11  C42  C41  110.83  3.000
 K7M  H10  C42  C41  111.73  3.000
 K7M  H9   C42  C41  110.69  3.000
 K7M  H12  N7   O1   105.01  3.000
 K7M  H12  N7   C41  108.49  3.000
 K7M  O1   N7   C41  110.16  3.000
 K7M  H13  O1   N7   103.83  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
 K7M  CONST_01  C48  C49  C44  C45    0.00   0.0  0
 K7M  CONST_02  C48  C47  C46  C45    0.00   0.0  0
 K7M  CONST_03  C49  C48  C47  C46    0.00   0.0  0
 K7M  CONST_04  C49  C44  C45  C46    0.00   0.0  0
 K7M  CONST_05  C44  C49  C48  C47    0.00   0.0  0
 K7M  CONST_06  C44  C45  C46  C47    0.00   0.0  0
 K7M  CONST_07  C43  C44  C45  C46  180.00   0.0  0
 K7M  CONST_08  C43  C44  C49  C48  180.00   0.0  0
 K7M  CONST_09  H5   C49  C44  C45  180.00   0.0  0
 K7M  CONST_10  H3   C47  C46  C45  180.00   0.0  0
 K7M  CONST_11  H4   C48  C47  C46  180.00   0.0  0
 K7M  CONST_12  H1   C45  C46  C47  180.00   0.0  0
 K7M  CONST_13  H2   C46  C47  C48  180.00   0.0  0
 K7M  Var_01    C41  C43  C44  C45   93.85  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
 K7M  chir_01  C41  N7  C43  C42  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
 K7M  plan-1  C45  0.020
 K7M  plan-1  C46  0.020
 K7M  plan-1  C47  0.020
 K7M  plan-1  C48  0.020
 K7M  plan-1  C49  0.020
 K7M  plan-1  C44  0.020
 K7M  plan-1  C43  0.020
 K7M  plan-1  H1   0.020
 K7M  plan-1  H2   0.020
 K7M  plan-1  H3   0.020
 K7M  plan-1  H4   0.020
 K7M  plan-1  H5   0.020

