# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:29:39 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: (3R)-3,4-dihydro-2H-chromen-3-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1COc2ccccc2C1
#
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
 BCU  BCU  (3R)-3,4-dihydro-2H-chromen-3-ylmethanol  ligand  24  12  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BCU
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
 BCU  O12  O  OH1   0  -0.672  -4.0198  -0.1268  -0.2758
 BCU  C11  C  CH2   0  -0.132  -3.0432   0.7801   0.1825
 BCU  C2   C  CH1   0  -0.343  -1.6663   0.2818  -0.2145
 BCU  C3   C  CH2   0  -0.159  -1.3366  -1.0432   0.4521
 BCU  O4   O  O2    0  -0.485  -0.0733  -1.5458   0.0404
 BCU  C5   C  CR6   0   0.358   0.9600  -0.6743   0.0183
 BCU  C10  C  CR16  0  -0.352   2.2383  -1.2196  -0.1000
 BCU  C9   C  CR16  0  -0.258   3.3455  -0.3900  -0.1419
 BCU  C8   C  CR16  0  -0.270   3.1871   0.9894  -0.0630
 BCU  C7   C  CR16  0  -0.304   1.9116   1.5200   0.0459
 BCU  C6   C  CR6   0  -0.003   0.7803   0.7081   0.0868
 BCU  C1   C  CH2   0  -0.470  -0.6004   1.2977   0.1807
 BCU  H1   H  HOH1  0   0.456  -4.8784   0.1709   0.0378
 BCU  H2   H  HCH2  0   0.208  -3.1919   1.7816  -0.2434
 BCU  H3   H  HCH2  0   0.193  -3.0808   0.8937   1.2753
 BCU  H4   H  HCH1  0   0.253  -1.6414   0.1443  -1.3016
 BCU  H5   H  HCH2  0   0.214  -1.3464  -0.9179   1.5431
 BCU  H6   H  HCH2  0   0.249  -2.0594  -1.8162   0.1965
 BCU  H7   H  HCR6  0   0.257   2.3525  -2.2951  -0.1586
 BCU  H8   H  HCR6  0   0.253   4.3336  -0.8226  -0.2341
 BCU  H9   H  HCR6  0   0.250   4.0474   1.6445  -0.0941
 BCU  H10  H  HCR6  0   0.249   1.7809   2.5952   0.0929
 BCU  H11  H  HCH2  0   0.260  -0.6659   2.1830  -0.4560
 BCU  H12  H  HCH2  0   0.247  -0.7863   1.6406   1.2050

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
 BCU  C9   C10  aromatic  1.384  0.020  1.384
 BCU  C9   C8   aromatic  1.391  0.020  1.391
 BCU  C10  C5   aromatic  1.395  0.020  1.395
 BCU  C8   C7   aromatic  1.386  0.020  1.386
 BCU  C5   O4   single    1.352  0.020  1.352
 BCU  C5   C6   aromatic  1.396  0.020  1.396
 BCU  O4   C3   single    1.421  0.020  1.421
 BCU  C7   C6   aromatic  1.393  0.020  1.393
 BCU  C6   C1   single    1.504  0.020  1.504
 BCU  C3   C2   single    1.519  0.020  1.519
 BCU  C1   C2   single    1.525  0.020  1.525
 BCU  C2   C11  single    1.517  0.020  1.517
 BCU  C11  O12  single    1.409  0.020  1.409
 BCU  O12  H1   single    0.850  0.020  0.980
 BCU  C11  H2   single    0.970  0.020  1.090
 BCU  C11  H3   single    0.970  0.020  1.090
 BCU  C2   H4   single    0.970  0.020  1.090
 BCU  C3   H5   single    0.970  0.020  1.090
 BCU  C3   H6   single    0.970  0.020  1.090
 BCU  C10  H7   single    0.930  0.020  1.080
 BCU  C9   H8   single    0.930  0.020  1.080
 BCU  C8   H9   single    0.930  0.020  1.080
 BCU  C7   H10  single    0.930  0.020  1.080
 BCU  C1   H11  single    0.970  0.020  1.090
 BCU  C1   H12  single    0.970  0.020  1.090

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
 BCU  H1   O12  C11  108.27  3.000
 BCU  H3   C11  H2   106.66  3.000
 BCU  H3   C11  C2   108.97  3.000
 BCU  H2   C11  C2   108.72  3.000
 BCU  H3   C11  O12  111.48  3.000
 BCU  H2   C11  O12  111.52  3.000
 BCU  C2   C11  O12  109.41  3.000
 BCU  H4   C2   C1   108.95  3.000
 BCU  H4   C2   C3   108.71  3.000
 BCU  C1   C2   C3   108.40  3.000
 BCU  H4   C2   C11  108.75  3.000
 BCU  C1   C2   C11  110.35  3.000
 BCU  C3   C2   C11  111.63  3.000
 BCU  H6   C3   H5   107.96  3.000
 BCU  H6   C3   O4   105.73  3.000
 BCU  H5   C3   O4   109.64  3.000
 BCU  H6   C3   C2   111.85  3.000
 BCU  H5   C3   C2   109.53  3.000
 BCU  O4   C3   C2   111.98  3.000
 BCU  C5   O4   C3   117.15  3.000
 BCU  C6   C5   C10  120.62  3.000
 BCU  C6   C5   O4   122.64  3.000
 BCU  C10  C5   O4   116.73  3.000
 BCU  H7   C10  C9   120.61  3.000
 BCU  H7   C10  C5   119.30  3.000
 BCU  C9   C10  C5   120.09  3.000
 BCU  H8   C9   C8   120.34  3.000
 BCU  H8   C9   C10  119.55  3.000
 BCU  C8   C9   C10  120.11  3.000
 BCU  H9   C8   C7   120.15  3.000
 BCU  H9   C8   C9   120.56  3.000
 BCU  C7   C8   C9   119.28  3.000
 BCU  H10  C7   C6   118.61  3.000
 BCU  H10  C7   C8   119.62  3.000
 BCU  C6   C7   C8   121.78  3.000
 BCU  C1   C6   C7   121.25  3.000
 BCU  C1   C6   C5   120.62  3.000
 BCU  C7   C6   C5   118.12  3.000
 BCU  H12  C1   H11  106.32  3.000
 BCU  H12  C1   C6   109.67  3.000
 BCU  H11  C1   C6   109.65  3.000
 BCU  H12  C1   C2   109.40  3.000
 BCU  H11  C1   C2   110.30  3.000
 BCU  C6   C1   C2   111.37  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
 BCU  CONST_01  C8   C9   C10  C5     0.00   0.0  0
 BCU  CONST_02  C8   C7   C6   C5     0.00   0.0  0
 BCU  CONST_03  C7   C8   C9   C10    0.00   0.0  0
 BCU  CONST_04  C7   C6   C5   C10    0.00   0.0  0
 BCU  CONST_05  C6   C5   C10  C9     0.00   0.0  0
 BCU  CONST_06  C6   C7   C8   C9     0.00   0.0  0
 BCU  CONST_07  H7   C10  C5   O4     0.00   0.0  0
 BCU  CONST_08  H8   C9   C10  C5   180.00   0.0  0
 BCU  CONST_09  H10  C7   C6   C5   180.00   0.0  0
 BCU  CONST_10  H9   C8   C9   C10  180.00   0.0  0
 BCU  Var_01    C5   C6   C1   C2   -16.51  30.0  1
 BCU  Var_02    C10  C5   O4   C3   166.47  30.0  1
 BCU  Var_03    H5   C3   O4   C5   -75.91  30.0  1

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
 BCU  chir_01  C2  C3  C1  C11  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
 BCU  plan-1  O4   0.020
 BCU  plan-1  C5   0.020
 BCU  plan-1  C10  0.020
 BCU  plan-1  C9   0.020
 BCU  plan-1  C8   0.020
 BCU  plan-1  C7   0.020
 BCU  plan-1  C6   0.020
 BCU  plan-1  C1   0.020
 BCU  plan-1  H7   0.020
 BCU  plan-1  H8   0.020
 BCU  plan-1  H9   0.020
 BCU  plan-1  H10  0.020

