# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:16:41 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)n1cc(cn1)[C@H](O)C(F)F
#
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
 BT7  BT7  (1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol  ligand  31  15  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BT7
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
 BT7  N10  N  N     0  -0.273  -1.0535   0.3439  -1.5309
 BT7  C11  C  CH1   0  -0.190   2.1974   0.3167   0.2294
 BT7  C01  C  CH3   0  -0.663  -2.6650  -2.4889  -0.2714
 BT7  C02  C  CH2   0  -0.423  -3.1056  -1.3613   0.6502
 BT7  C03  C  CH1   0  -0.100  -2.8124   0.0329   0.1018
 BT7  C04  C  CH2   0  -0.425  -3.2347   1.1384   1.0655
 BT7  C05  C  CH3   0  -0.664  -3.0216   2.5427   0.5204
 BT7  C07  C  CR15  0   0.033  -0.3468   0.1117   0.5579
 BT7  C08  C  CR5   0  -0.183   0.7774   0.2617  -0.2234
 BT7  C09  C  CR15  0  -0.085   0.2647   0.4058  -1.5264
 BT7  C13  C  CH1   0   0.532   3.0407  -0.7004  -0.5260
 BT7  F14  F  F     0  -0.343   4.3090  -0.7134  -0.0316
 BT7  F15  F  F     0  -0.338   2.5340  -1.9489  -0.3351
 BT7  N06  N  NR5   0  -0.264  -1.4076   0.1658  -0.2627
 BT7  O12  O  OH1   0  -0.648   2.7738   1.5959   0.1068
 BT7  H1   H  HCH1  0   0.270   2.2456   0.0577   1.2920
 BT7  H2   H  HCH3  0   0.236  -2.9845  -3.4529   0.1241
 BT7  H3   H  HCH3  0   0.223  -3.0964  -2.3811  -1.2680
 BT7  H4   H  HCH3  0   0.226  -1.5803  -2.5241  -0.3800
 BT7  H5   H  HCH2  0   0.241  -4.1835  -1.4224   0.8178
 BT7  H6   H  HCH2  0   0.224  -2.6410  -1.4791   1.6339
 BT7  H7   H  HCH1  0   0.261  -3.3520   0.1593  -0.8395
 BT7  H8   H  HCH2  0   0.241  -4.2937   0.9875   1.2882
 BT7  H9   H  HCH2  0   0.225  -2.7072   1.0187   2.0168
 BT7  H10  H  HCH3  0   0.225  -1.9697   2.7463   0.3170
 BT7  H11  H  HCH3  0   0.223  -3.5768   2.6970  -0.4062
 BT7  H12  H  HCH3  0   0.236  -3.3653   3.2881   1.2376
 BT7  H13  H  HCR5  0   0.298  -0.4437  -0.0302   1.6230
 BT7  H14  H  HCR5  0   0.266   0.8006   0.5464  -2.4544
 BT7  H15  H  HCH1  0   0.189   3.0968  -0.5064  -1.6000
 BT7  H16  H  HOH1  0   0.451   2.5396   1.9698  -0.7493

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
 BT7  C01  C02  single    1.521  0.020  1.521
 BT7  C02  C03  single    1.527  0.020  1.527
 BT7  C04  C03  single    1.526  0.020  1.526
 BT7  C04  C05  single    1.521  0.020  1.521
 BT7  N10  N06  aromatic  1.329  0.020  1.329
 BT7  N10  C09  aromatic  1.320  0.020  1.320
 BT7  C03  N06  single    1.457  0.020  1.457
 BT7  N06  C07  aromatic  1.342  0.020  1.342
 BT7  C09  C08  aromatic  1.408  0.020  1.408
 BT7  C07  C08  aromatic  1.377  0.020  1.377
 BT7  C08  C11  single    1.491  0.020  1.491
 BT7  O12  C11  single    1.408  0.020  1.408
 BT7  C11  C13  single    1.522  0.020  1.522
 BT7  C13  F14  single    1.361  0.020  1.361
 BT7  C13  F15  single    1.361  0.020  1.361
 BT7  C11  H1   single    0.970  0.020  1.090
 BT7  C01  H2   single    0.970  0.020  1.090
 BT7  C01  H3   single    0.970  0.020  1.090
 BT7  C01  H4   single    0.970  0.020  1.090
 BT7  C02  H5   single    0.970  0.020  1.090
 BT7  C02  H6   single    0.970  0.020  1.090
 BT7  C03  H7   single    0.970  0.020  1.090
 BT7  C04  H8   single    0.970  0.020  1.090
 BT7  C04  H9   single    0.970  0.020  1.090
 BT7  C05  H10  single    0.970  0.020  1.090
 BT7  C05  H11  single    0.970  0.020  1.090
 BT7  C05  H12  single    0.970  0.020  1.090
 BT7  C07  H13  single    0.930  0.020  1.080
 BT7  C09  H14  single    0.930  0.020  1.080
 BT7  C13  H15  single    0.970  0.020  1.090
 BT7  O12  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
 BT7  N06  N10  C09  105.62  3.000
 BT7  H1   C11  O12  106.34  3.000
 BT7  H1   C11  C13  107.41  3.000
 BT7  O12  C11  C13  109.70  3.000
 BT7  H1   C11  C08  109.14  3.000
 BT7  C13  C11  C08  110.62  3.000
 BT7  O12  C11  C08  113.37  3.000
 BT7  H4   C01  H3   107.78  3.000
 BT7  H4   C01  H2   107.40  3.000
 BT7  H3   C01  H2   107.63  3.000
 BT7  H4   C01  C02  111.85  3.000
 BT7  H3   C01  C02  111.44  3.000
 BT7  H2   C01  C02  110.54  3.000
 BT7  H6   C02  H5   105.96  3.000
 BT7  H6   C02  C03  109.86  3.000
 BT7  H5   C02  C03  107.20  3.000
 BT7  H6   C02  C01  109.99  3.000
 BT7  H5   C02  C01  109.70  3.000
 BT7  C03  C02  C01  113.81  3.000
 BT7  H7   C03  N06  104.48  3.000
 BT7  H7   C03  C04  108.88  3.000
 BT7  N06  C03  C04  111.01  3.000
 BT7  H7   C03  C02  108.68  3.000
 BT7  N06  C03  C02  111.00  3.000
 BT7  C04  C03  C02  112.43  3.000
 BT7  H9   C04  H8   105.96  3.000
 BT7  H9   C04  C05  110.18  3.000
 BT7  H8   C04  C05  109.64  3.000
 BT7  H9   C04  C03  109.66  3.000
 BT7  H8   C04  C03  107.27  3.000
 BT7  C05  C04  C03  113.81  3.000
 BT7  H12  C05  H11  107.55  3.000
 BT7  H12  C05  H10  107.41  3.000
 BT7  H11  C05  H10  107.81  3.000
 BT7  H12  C05  C04  110.57  3.000
 BT7  H11  C05  C04  111.32  3.000
 BT7  H10  C05  C04  111.98  3.000
 BT7  H13  C07  N06  122.54  3.000
 BT7  H13  C07  C08  130.36  3.000
 BT7  N06  C07  C08  107.09  3.000
 BT7  C09  C08  C07  103.82  3.000
 BT7  C07  C08  C11  127.52  3.000
 BT7  C09  C08  C11  128.61  3.000
 BT7  H14  C09  C08  128.87  3.000
 BT7  H14  C09  N10  119.90  3.000
 BT7  C08  C09  N10  111.23  3.000
 BT7  H15  C13  F15  108.65  3.000
 BT7  H15  C13  F14  108.11  3.000
 BT7  F15  C13  F14  106.69  3.000
 BT7  H15  C13  C11  113.42  3.000
 BT7  F15  C13  C11  109.71  3.000
 BT7  F14  C13  C11  110.02  3.000
 BT7  C07  N06  C03  127.25  3.000
 BT7  C07  N06  N10  112.23  3.000
 BT7  C03  N06  N10  120.52  3.000
 BT7  H16  O12  C11  109.29  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
 BT7  CONST_01  C08  C07  N06  N10     0.00   0.0  0
 BT7  CONST_02  C07  C08  C09  N10     0.00   0.0  0
 BT7  CONST_03  C09  N10  N06  C07     0.00   0.0  0
 BT7  CONST_04  N06  N10  C09  C08     0.00   0.0  0
 BT7  CONST_05  N06  C07  C08  C09     0.00   0.0  0
 BT7  CONST_06  C11  C08  C09  N10   180.00   0.0  0
 BT7  CONST_07  N06  C07  C08  C11   180.00   0.0  0
 BT7  CONST_08  C09  N10  N06  C03   180.00   0.0  0
 BT7  CONST_09  C08  C07  N06  C03   180.00   0.0  0
 BT7  CONST_10  H13  C07  N06  N10   180.00   0.0  0
 BT7  CONST_11  H14  C09  C08  C07   180.00   0.0  0
 BT7  Var_01    C02  C03  N06  N10   114.58  30.0  2
 BT7  Var_02    N06  C03  C02  C01   -53.54  30.0  3
 BT7  Var_03    H2   C01  C02  C03  -174.53  30.0  3
 BT7  Var_04    H10  C05  C04  C03   -61.83  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
 BT7  chir_01  C11  C08  O12  C13  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
 BT7  plan-1  N10  0.020
 BT7  plan-1  C11  0.020
 BT7  plan-1  C03  0.020
 BT7  plan-1  C07  0.020
 BT7  plan-1  C08  0.020
 BT7  plan-1  C09  0.020
 BT7  plan-1  N06  0.020
 BT7  plan-1  H13  0.020
 BT7  plan-1  H14  0.020

