# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 11:50:17 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-4-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccccc1[S](=O)(=O)[C@H]2CN[C@@H](C2)C(=O)NC3(CC3)C=N
#
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
 MG2  MG2  (4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-4-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide  ligand  44  26  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MG2
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
 MG2  F22   F  F     0  -0.300  -3.2786   1.6021   2.7056
 MG2  C5    C  CT    0   1.068  -2.7920   1.4053   1.4760
 MG2  F20   F  F     0  -0.302  -3.1474   2.4693   0.7544
 MG2  F21   F  F     0  -0.308  -1.4610   1.4156   1.6011
 MG2  C3    C  CR6   0  -0.166  -3.3109   0.1196   0.8810
 MG2  C23   C  CR16  0  -0.281  -4.4070  -0.4693   1.4987
 MG2  C25   C  CR16  0  -0.218  -4.9686  -1.6397   1.0078
 MG2  C26   C  CR16  0  -0.229  -4.4417  -2.2387  -0.1194
 MG2  C24   C  CR16  0  -0.228  -3.3542  -1.6607  -0.7567
 MG2  C4    C  CR6   0  -0.179  -2.7862  -0.4915  -0.2688
 MG2  S1    S  S     0   1.210  -1.3840   0.1054  -1.2246
 MG2  O14   O  OS    0  -0.652  -1.4833  -0.5165  -2.5442
 MG2  O15   O  OS    0  -0.652  -1.3205   1.5600  -1.1673
 MG2  C2    C  CH1   0  -0.458   0.0430  -0.5921  -0.3985
 MG2  C16   C  CH2   0  -0.295   0.0829  -2.1242  -0.3680
 MG2  N9    N  NH1   0  -0.588   1.4774  -2.4284  -0.1068
 MG2  C10   C  CH1   0  -0.211   2.2759  -1.4128  -0.7761
 MG2  C8    C  CH2   0  -0.487   1.3256  -0.2306  -1.1460
 MG2  C7    C  C     0   0.537   3.3853  -0.8995   0.1269
 MG2  O19   O  O     0  -0.470   3.3108  -0.9563   1.3420
 MG2  N11   N  NH1   0  -0.657   4.4261  -0.3574  -0.5336
 MG2  C6    C  CT    0   0.113   5.3854   0.4608   0.1192
 MG2  C18   C  CH2   0  -0.488   6.8229   0.3160  -0.3164
 MG2  C17   C  CH2   0  -0.462   6.4040  -0.1989   1.0116
 MG2  C12   C  C1    0  -0.020   4.9300   1.8175   0.4924
 MG2  N13   N  N     0  -0.546   3.7597   2.2209   0.2408
 MG2  H23   H  HCR6  0   0.285  -4.8699  -3.1501  -0.5128
 MG2  H24   H  HCR6  0   0.300  -2.9565  -2.1316  -1.6440
 MG2  H25   H  HCH1  0   0.323   0.0512  -0.1975   0.6179
 MG2  H26   H  HCH2  0   0.271  -0.5558  -2.5585   0.3993
 MG2  HA    H  HCR6  0   0.289  -4.8436  -0.0221   2.3793
 MG2  HB    H  HCR6  0   0.286  -5.8187  -2.0742   1.5153
 MG2  H16   H  HCH2  0   0.246  -0.2183  -2.5312  -1.3363
 MG2  H81C  H  HCH2  0   0.275   1.1657  -0.2164  -2.2246
 MG2  H82C  H  HCH2  0   0.294   1.7248   0.7398  -0.8520
 MG2  H9    H  HNH1  0   0.359   1.6474  -2.3649   0.8911
 MG2  H10   H  HCH1  0   0.278   2.7143  -1.8126  -1.6948
 MG2  H11   H  HNH1  0   0.404   4.3563  -0.2733  -1.5368
 MG2  H181  H  HCH2  0   0.278   7.0144  -0.3965  -1.1083
 MG2  H182  H  HCH2  0   0.270   7.4206   1.2171  -0.3632
 MG2  H171  H  HCH2  0   0.268   6.7111   0.3387   1.8998
 MG2  H172  H  HCH2  0   0.276   6.3096  -1.2680   1.1427
 MG2  H13   H  H     0   0.348   3.6352   3.1745   0.5678
 MG2  H12   H  H     0   0.222   5.6872   2.4285   0.9927

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
 MG2  F22  C5    single    1.337  0.020  1.337
 MG2  C5   F20   single    1.334  0.020  1.334
 MG2  C5   F21   single    1.337  0.020  1.337
 MG2  C5   C3    single    1.509  0.020  1.509
 MG2  C3   C23   aromatic  1.389  0.020  1.389
 MG2  C3   C4    aromatic  1.404  0.020  1.404
 MG2  C23  C25   aromatic  1.388  0.020  1.388
 MG2  C25  C26   aromatic  1.381  0.020  1.381
 MG2  C26  C24   aromatic  1.387  0.020  1.387
 MG2  C24  C4    aromatic  1.388  0.020  1.388
 MG2  C4   S1    single    1.799  0.020  1.799
 MG2  S1   O14   double    1.462  0.020  1.462
 MG2  S1   O15   double    1.457  0.020  1.457
 MG2  S1   C2    single    1.790  0.020  1.790
 MG2  C2   C16   single    1.533  0.020  1.533
 MG2  C2   C8    single    1.528  0.020  1.528
 MG2  C16  N9    single    1.451  0.020  1.451
 MG2  N9   C10   single    1.455  0.020  1.455
 MG2  C10  C8    single    1.561  0.020  1.561
 MG2  C10  C7    single    1.520  0.020  1.520
 MG2  C7   O19   double    1.219  0.020  1.219
 MG2  C7   N11   single    1.347  0.020  1.347
 MG2  N11  C6    single    1.420  0.020  1.420
 MG2  C6   C18   single    1.509  0.020  1.509
 MG2  C6   C17   single    1.506  0.020  1.506
 MG2  C6   C12   single    1.479  0.020  1.479
 MG2  C18  C17   single    1.485  0.020  1.485
 MG2  C12  N13   double    1.263  0.020  1.263
 MG2  C12  H12   single    0.930  0.020  1.080
 MG2  C26  H23   single    0.930  0.020  1.080
 MG2  C24  H24   single    0.930  0.020  1.080
 MG2  C2   H25   single    0.970  0.020  1.090
 MG2  C16  H26   single    0.970  0.020  1.090
 MG2  C23  HA    single    0.930  0.020  1.080
 MG2  C25  HB    single    0.930  0.020  1.080
 MG2  C16  H16   single    0.970  0.020  1.090
 MG2  C8   H81C  single    0.970  0.020  1.090
 MG2  C8   H82C  single    0.970  0.020  1.090
 MG2  N9   H9    single    0.890  0.020  1.040
 MG2  C10  H10   single    0.970  0.020  1.090
 MG2  N11  H11   single    0.890  0.020  1.040
 MG2  C18  H181  single    0.970  0.020  1.090
 MG2  C18  H182  single    0.970  0.020  1.090
 MG2  C17  H171  single    0.970  0.020  1.090
 MG2  C17  H172  single    0.970  0.020  1.090
 MG2  N13  H13   single    0.890  0.020  1.040

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
 MG2  C3    C5   F21   112.70  3.000
 MG2  C3    C5   F20   112.01  3.000
 MG2  F21   C5   F20   108.04  3.000
 MG2  C3    C5   F22   111.28  3.000
 MG2  F21   C5   F22   105.97  3.000
 MG2  F20   C5   F22   106.45  3.000
 MG2  C4    C3   C23   118.33  3.000
 MG2  C4    C3   C5    124.43  3.000
 MG2  C23   C3   C5    117.21  3.000
 MG2  HA    C23  C25   118.30  3.000
 MG2  HA    C23  C3    120.41  3.000
 MG2  C25   C23  C3    121.30  3.000
 MG2  HB    C25  C26   120.58  3.000
 MG2  HB    C25  C23   119.41  3.000
 MG2  C26   C25  C23   120.01  3.000
 MG2  H23   C26  C24   119.65  3.000
 MG2  H23   C26  C25   120.77  3.000
 MG2  C24   C26  C25   119.58  3.000
 MG2  H24   C24  C4    120.33  3.000
 MG2  H24   C24  C26   118.98  3.000
 MG2  C4    C24  C26   120.68  3.000
 MG2  S1    C4   C24   114.30  3.000
 MG2  S1    C4   C3    125.60  3.000
 MG2  C24   C4   C3    120.10  3.000
 MG2  C2    S1   O15   109.64  3.000
 MG2  C2    S1   O14   107.75  3.000
 MG2  O15   S1   O14   117.59  3.000
 MG2  C2    S1   C4    104.29  3.000
 MG2  O15   S1   C4    110.14  3.000
 MG2  O14   S1   C4    106.59  3.000
 MG2  H25   C2   C8    111.35  3.000
 MG2  H25   C2   C16   110.06  3.000
 MG2  C8    C2   C16   102.96  3.000
 MG2  H25   C2   S1    107.17  3.000
 MG2  C8    C2   S1    110.56  3.000
 MG2  C16   C2   S1    114.79  3.000
 MG2  H16   C16  H26   108.31  3.000
 MG2  H16   C16  N9    110.27  3.000
 MG2  H26   C16  N9    110.69  3.000
 MG2  H16   C16  C2    110.33  3.000
 MG2  H26   C16  C2    113.42  3.000
 MG2  N9    C16  C2    103.78  3.000
 MG2  H9    N9   C10   108.48  3.000
 MG2  H9    N9   C16   108.97  3.000
 MG2  C10   N9   C16   107.35  3.000
 MG2  H10   C10  C7    109.26  3.000
 MG2  H10   C10  C8    108.78  3.000
 MG2  C7    C10  C8    109.23  3.000
 MG2  H10   C10  N9    110.56  3.000
 MG2  C7    C10  N9    111.28  3.000
 MG2  C8    C10  N9    107.67  3.000
 MG2  H82C  C8   H81C  108.00  3.000
 MG2  H82C  C8   C10   112.79  3.000
 MG2  H81C  C8   C10   109.48  3.000
 MG2  H82C  C8   C2    112.72  3.000
 MG2  H81C  C8   C2    111.34  3.000
 MG2  C10   C8   C2    102.47  3.000
 MG2  N11   C7   O19   123.71  3.000
 MG2  N11   C7   C10   114.13  3.000
 MG2  O19   C7   C10   122.15  3.000
 MG2  H11   N11  C6    117.11  3.000
 MG2  H11   N11  C7    117.88  3.000
 MG2  C6    N11  C7    121.92  3.000
 MG2  C12   C6   C17   117.41  3.000
 MG2  C12   C6   C18   117.01  3.000
 MG2  C17   C6   C18    58.99  3.000
 MG2  C12   C6   N11   115.89  3.000
 MG2  C17   C6   N11   118.48  3.000
 MG2  C18   C6   N11   117.11  3.000
 MG2  H182  C18  H181  114.75  3.000
 MG2  H182  C18  C17   118.89  3.000
 MG2  H181  C18  C17   118.43  3.000
 MG2  H182  C18  C6    117.31  3.000
 MG2  H181  C18  C6    116.29  3.000
 MG2  C17   C18  C6     60.42  3.000
 MG2  H172  C17  H171  114.60  3.000
 MG2  H172  C17  C18   118.42  3.000
 MG2  H171  C17  C18   118.79  3.000
 MG2  H172  C17  C6    116.47  3.000
 MG2  H171  C17  C6    117.41  3.000
 MG2  C18   C17  C6     60.59  3.000
 MG2  H12   C12  N13   123.64  3.000
 MG2  H12   C12  C6    114.49  3.000
 MG2  N13   C12  C6    121.87  3.000
 MG2  H13   N13  C12   110.44  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
 MG2  CONST_01  C26   C25  C23  C3      0.00   0.0  0
 MG2  CONST_02  C26   C24  C4   C3      0.00   0.0  0
 MG2  CONST_03  C24   C4   C3   C23     0.00   0.0  0
 MG2  CONST_04  C24   C26  C25  C23     0.00   0.0  0
 MG2  CONST_05  C4    C3   C23  C25     0.00   0.0  0
 MG2  CONST_06  C4    C24  C26  C25     0.00   0.0  0
 MG2  CONST_07  C25   C23  C3   C5    180.00   0.0  0
 MG2  CONST_08  C24   C4   C3   C5    180.00   0.0  0
 MG2  CONST_09  S1    C4   C3   C23   180.00   0.0  0
 MG2  CONST_10  S1    C4   C24  C26   180.00   0.0  0
 MG2  CONST_11  HB    C25  C23  C3    180.00   0.0  0
 MG2  CONST_12  H24   C24  C4   C3    180.00   0.0  0
 MG2  CONST_13  H23   C26  C25  C23   180.00   0.0  0
 MG2  CONST_14  HA    C23  C25  C26   180.00   0.0  0
 MG2  CONST_16  C6    N11  C7   O19     0.00   0.0  0
 MG2  CONST_17  H11   N11  C7   C10     0.00   0.0  0
 MG2  Var_01    C10   N9   C16  C2    -34.55  30.0  1
 MG2  Var_02    C2    S1   C4   C3     86.07  30.0  2
 MG2  Var_03    C17   C18  C6   N11  -108.50  30.0  1
 MG2  Var_04    H171  C17  C18  C6   -107.06  30.0  1
 MG2  Var_05    C23   C3   C5   F22    15.19  30.0  2
 MG2  Var_06    C18   C6   N11  C7    142.36  30.0  3
 MG2  Var_07    N13   C12  C6   C18   144.49  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
 MG2  chir_01  C2   S1   C16  C8   negativ
 MG2  chir_02  C10  N9   C7   C8   positiv
 MG2  chir_03  C6   C18  C17  C12  both

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
 MG2  plan-1  C10  0.020
 MG2  plan-1  C7   0.020
 MG2  plan-1  O19  0.020
 MG2  plan-1  N11  0.020
 MG2  plan-1  C6   0.020
 MG2  plan-1  H11  0.020
 MG2  plan-2  C5   0.020
 MG2  plan-2  C3   0.020
 MG2  plan-2  C23  0.020
 MG2  plan-2  C25  0.020
 MG2  plan-2  C26  0.020
 MG2  plan-2  C24  0.020
 MG2  plan-2  C4   0.020
 MG2  plan-2  S1   0.020
 MG2  plan-2  H23  0.020
 MG2  plan-2  H24  0.020
 MG2  plan-2  HA   0.020
 MG2  plan-2  HB   0.020
 MG2  plan-3  C6   0.020
 MG2  plan-3  C12  0.020
 MG2  plan-3  N13  0.020
 MG2  plan-3  H13  0.020
 MG2  plan-3  H12  0.020

