# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:07:43 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: cyclopropane-1,1-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1(CC1)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
 9TY  9TY  'cyclopropane-1,1-dicarboxylic acid'  ligand  15  9  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9TY
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
 9TY  C02  C  C     0   0.576  -1.3131   0.3264   0.0214
 9TY  C03  C  CT    0  -0.313  -0.0281  -0.4191   0.1505
 9TY  C04  C  C     0   0.571   1.2603   0.3327   0.1402
 9TY  C07  C  CH2   0  -0.449   0.0423  -1.8034  -0.4597
 9TY  C08  C  CH2   0  -0.449  -0.1088  -1.6675   1.0033
 9TY  O01  O  O     0  -0.437  -2.3181  -0.1361  -0.4571
 9TY  O05  O  OH1   0  -0.587   1.2264   1.3528  -0.7027
 9TY  O06  O  O     0  -0.435   2.2397   0.0110   0.7641
 9TY  O09  O  OH1   0  -0.587  -1.2453   1.5288   0.5704
 9TY  H1   H  HCH2  0   0.282  -0.8079  -2.1141  -1.0511
 9TY  H2   H  HCH2  0   0.286   1.0042  -2.1089  -0.8500
 9TY  H3   H  HCH2  0   0.281   0.7397  -1.8728   1.6416
 9TY  H4   H  HCH2  0   0.285  -1.0721  -1.8880   1.4435
 9TY  H5   H  HOH1  0   0.488   2.0832   1.8061  -0.7149
 9TY  H6   H  HOH1  0   0.488  -2.1064   1.9700   0.5133

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
 9TY  C08  C07  single  1.477  0.020  1.477
 9TY  C08  C03  single  1.514  0.020  1.514
 9TY  O06  C04  double  1.205  0.020  1.205
 9TY  C07  C03  single  1.514  0.020  1.514
 9TY  C03  C04  single  1.492  0.020  1.492
 9TY  C03  C02  single  1.491  0.020  1.491
 9TY  C04  O05  single  1.324  0.020  1.324
 9TY  C02  O01  double  1.205  0.020  1.205
 9TY  C02  O09  single  1.323  0.020  1.323
 9TY  C07  H1   single  0.970  0.020  1.090
 9TY  C07  H2   single  0.970  0.020  1.090
 9TY  C08  H3   single  0.970  0.020  1.090
 9TY  C08  H4   single  0.970  0.020  1.090
 9TY  O05  H5   single  0.850  0.020  0.980
 9TY  O09  H6   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
 9TY  O09  C02  O01  123.78  3.000
 9TY  O09  C02  C03  111.97  3.000
 9TY  O01  C02  C03  124.12  3.000
 9TY  C08  C03  C07   58.38  3.000
 9TY  C07  C03  C04  114.69  3.000
 9TY  C08  C03  C04  117.74  3.000
 9TY  C04  C03  C02  119.45  3.000
 9TY  C07  C03  C02  117.53  3.000
 9TY  C08  C03  C02  114.52  3.000
 9TY  O06  C04  O05  123.80  3.000
 9TY  O05  C04  C03  111.76  3.000
 9TY  O06  C04  C03  124.32  3.000
 9TY  H2   C07  H1   114.87  3.000
 9TY  H2   C07  C08  118.31  3.000
 9TY  H1   C07  C08  119.19  3.000
 9TY  H2   C07  C03  116.41  3.000
 9TY  H1   C07  C03  116.52  3.000
 9TY  C08  C07  C03   60.79  3.000
 9TY  H4   C08  H3   114.82  3.000
 9TY  H4   C08  C07  118.39  3.000
 9TY  H3   C08  C07  119.14  3.000
 9TY  H4   C08  C03  116.40  3.000
 9TY  H3   C08  C03  116.56  3.000
 9TY  C07  C08  C03   60.82  3.000
 9TY  H5   O05  C04  110.22  3.000
 9TY  H6   O09  C02  110.10  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
 9TY  CONST_01  H5   O05  C04  C03   180.00   0.0  0
 9TY  CONST_02  H6   O09  C02  C03   180.00   0.0  0
 9TY  Var_01    C07  C08  C03  C02   108.40  30.0  1
 9TY  Var_02    H1   C07  C08  C03  -105.88  30.0  1
 9TY  Var_03    O06  C04  C03  C07   -65.71  30.0  3
 9TY  Var_04    O01  C02  C03  C07     5.10  30.0  3

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
 9TY  plan-1  C02  0.020
 9TY  plan-1  C03  0.020
 9TY  plan-1  O01  0.020
 9TY  plan-1  O09  0.020
 9TY  plan-1  H6   0.020
 9TY  plan-2  C03  0.020
 9TY  plan-2  C04  0.020
 9TY  plan-2  O05  0.020
 9TY  plan-2  O06  0.020
 9TY  plan-2  H5   0.020

