# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:05:52 2020
#   Inital geometry file: a 98 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [OH-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl
#
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
 MLX  MLX  'None                     '  ligand  38  24  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MLX
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
 MLX  C03  C   CH2    0  -0.611  19.8678  -6.6895  14.1625
 MLX  C04  C   C      0   0.582  19.0775  -6.1163  15.3323
 MLX  O05  O   O      0  -0.464  19.3528  -6.3612  16.4874
 MLX  N06  N   NT     0  -0.512  18.0295  -5.3276  14.9816
 MLX  C07  C   CH2    0  -0.272  17.1870  -4.7312  16.0174
 MLX  C08  C   CH2    0  -0.440  17.7594  -3.4251  16.5500
 MLX  C09  C   CH2    0  -0.318  16.7955  -2.7840  17.5436
 MLX  N10  N   NH1    0  -0.509  17.3550  -1.6116  18.1858
 MLX  C11  C   C      0   0.389  18.0021  -1.6755  19.3455
 MLX  O12  O   O      0  -0.582  18.2070  -2.6739  20.0070
 MLX  C13  C   CT     0   0.917  18.4621  -0.3223  19.9177
 MLX  F14  F   F      0  -0.393  17.5929   0.0846  20.8453
 MLX  F15  F   F      0  -0.321  18.5485   0.6424  18.9965
 MLX  F16  F   F      0  -0.193  19.6530  -0.4427  20.4938
 MLX  C17  C   CR6    0   0.260  17.7586  -4.9674  13.6371
 MLX  C18  C   CR16   0  -0.279  18.5375  -4.0115  12.9963
 MLX  C19  C   CR16   0  -0.260  18.2611  -3.6532  11.6883
 MLX  C20  C   CR6    0   0.182  17.1920  -4.2528  11.0410
 MLX  N21  N   N      1   0.330  16.9089  -3.8855   9.6587
 MLX  O22  O   O      0  -0.430  17.6175  -3.0586   9.1358
 MLX  O23  O   O     -1  -0.283  15.9843  -4.4293   9.1047
 MLX  C24  C   CR16   0  -0.185  16.3932  -5.1966  11.6695
 MLX  C25  C   CR16   0  -0.307  16.6859  -5.5521  12.9729
 MLX  H1   H   HCH2   0   0.303  19.2114  -7.1818  13.4456
 MLX  H2   H   HCH2   0   0.354  20.4157  -5.9093  13.6362
 MLX  H4   H   HCH2   0   0.197  16.2036  -4.5589  15.5778
 MLX  H5   H   HCH2   0   0.238  17.0591  -5.4529  16.8241
 MLX  H6   H   HCH2   0   0.262  18.7197  -3.6095  17.0347
 MLX  H7   H   HCH2   0   0.229  17.9357  -2.7355  15.7194
 MLX  H8   H   HCH2   0   0.283  15.8791  -2.4797  17.0385
 MLX  H9   H   HCH2   0   0.222  16.5137  -3.4994  18.3163
 MLX  H10  H   HNH1   0   0.461  17.2995  -0.7247  17.7017
 MLX  H11  H   HCR6   0   0.317  19.3712  -3.5543  13.5109
 MLX  H12  H   HCR6   0   0.301  18.8745  -2.9132  11.1951
 MLX  H13  H   HCR6   0   0.297  15.5552  -5.6582  11.1681
 MLX  H14  H   HCR6   0   0.286  16.0818  -6.2932  13.4789
 MLX  CL1  CL  CL     0  -0.052  21.0484  -7.8875  14.7304
 MLX  H3   H   H      0  -0.000   1.2054   2.6039   3.5910

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
 MLX  O23  N21  single    1.207  0.020  1.207
 MLX  O22  N21  double    1.208  0.020  1.208
 MLX  N21  C20  single    1.458  0.020  1.458
 MLX  C20  C24  aromatic  1.387  0.020  1.387
 MLX  C20  C19  aromatic  1.386  0.020  1.386
 MLX  C24  C25  aromatic  1.382  0.020  1.382
 MLX  C19  C18  aromatic  1.384  0.020  1.384
 MLX  C25  C17  aromatic  1.391  0.020  1.391
 MLX  C03  C04  single    1.524  0.020  1.524
 MLX  C18  C17  aromatic  1.390  0.020  1.390
 MLX  C17  N06  single    1.418  0.020  1.418
 MLX  C04  N06  single    1.358  0.020  1.358
 MLX  C04  O05  double    1.212  0.020  1.212
 MLX  N06  C07  single    1.462  0.020  1.462
 MLX  C07  C08  single    1.522  0.020  1.522
 MLX  C08  C09  single    1.526  0.020  1.526
 MLX  F16  C13  single    1.328  0.020  1.328
 MLX  O12  C11  double    1.215  0.020  1.215
 MLX  C09  N10  single    1.449  0.020  1.449
 MLX  C11  N10  single    1.330  0.020  1.330
 MLX  C11  C13  single    1.540  0.020  1.540
 MLX  F15  C13  single    1.337  0.020  1.337
 MLX  C13  F14  single    1.335  0.020  1.335
 MLX  C03  H1   single    0.970  0.020  1.090
 MLX  C03  H2   single    0.970  0.020  1.090
 MLX  C07  H4   single    0.970  0.020  1.090
 MLX  C07  H5   single    0.970  0.020  1.090
 MLX  C08  H6   single    0.970  0.020  1.090
 MLX  C08  H7   single    0.970  0.020  1.090
 MLX  C09  H8   single    0.970  0.020  1.090
 MLX  C09  H9   single    0.970  0.020  1.090
 MLX  N10  H10  single    0.860  0.020  1.020
 MLX  C18  H11  single    0.930  0.020  1.080
 MLX  C19  H12  single    0.930  0.020  1.080
 MLX  C24  H13  single    0.930  0.020  1.080
 MLX  C25  H14  single    0.930  0.020  1.080
 MLX  C03  CL1  single    1.775  0.020  1.775
 MLX  O23  H3   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
 MLX  CL1  C03  H2   107.67  3.000
 MLX  CL1  C03  H1   107.83  3.000
 MLX  H2   C03  H1   107.99  3.000
 MLX  CL1  C03  C04  110.68  3.000
 MLX  H2   C03  C04  111.25  3.000
 MLX  H1   C03  C04  111.26  3.000
 MLX  N06  C04  O05  122.60  3.000
 MLX  O05  C04  C03  122.53  3.000
 MLX  N06  C04  C03  114.87  3.000
 MLX  C17  N06  C07  117.25  3.000
 MLX  C07  N06  C04  119.91  3.000
 MLX  C17  N06  C04  122.68  3.000
 MLX  H5   C07  H4   107.28  3.000
 MLX  H5   C07  C08  110.69  3.000
 MLX  H4   C07  C08  110.15  3.000
 MLX  H5   C07  N06  108.77  3.000
 MLX  H4   C07  N06  107.36  3.000
 MLX  C08  C07  N06  112.40  3.000
 MLX  H7   C08  H6   107.57  3.000
 MLX  H7   C08  C09  109.35  3.000
 MLX  H6   C08  C09  109.74  3.000
 MLX  H7   C08  C07  109.63  3.000
 MLX  H6   C08  C07  109.96  3.000
 MLX  C09  C08  C07  110.54  3.000
 MLX  H9   C09  H8   107.13  3.000
 MLX  H9   C09  N10  108.46  3.000
 MLX  H8   C09  N10  107.71  3.000
 MLX  H9   C09  C08  110.43  3.000
 MLX  H8   C09  C08  110.29  3.000
 MLX  N10  C09  C08  112.62  3.000
 MLX  H10  N10  C11  119.08  3.000
 MLX  H10  N10  C09  118.42  3.000
 MLX  C11  N10  C09  122.38  3.000
 MLX  C13  C11  O12  118.00  3.000
 MLX  C13  C11  N10  115.30  3.000
 MLX  O12  C11  N10  126.62  3.000
 MLX  F16  C13  F15  107.84  3.000
 MLX  F15  C13  F14  107.52  3.000
 MLX  F16  C13  F14  108.06  3.000
 MLX  F14  C13  C11  109.37  3.000
 MLX  F15  C13  C11  113.43  3.000
 MLX  F16  C13  C11  110.45  3.000
 MLX  C25  C17  C18  120.09  3.000
 MLX  C18  C17  N06  120.32  3.000
 MLX  C25  C17  N06  119.57  3.000
 MLX  H11  C18  C19  119.63  3.000
 MLX  H11  C18  C17  120.24  3.000
 MLX  C19  C18  C17  120.12  3.000
 MLX  H12  C19  C20  121.40  3.000
 MLX  H12  C19  C18  119.69  3.000
 MLX  C20  C19  C18  118.91  3.000
 MLX  C24  C20  N21  119.29  3.000
 MLX  C24  C20  C19  121.79  3.000
 MLX  N21  C20  C19  118.92  3.000
 MLX  O23  N21  O22  123.98  3.000
 MLX  O22  N21  C20  117.96  3.000
 MLX  O23  N21  C20  118.06  3.000
 MLX  H3   O23  N21  128.20  3.000
 MLX  H13  C24  C25  119.48  3.000
 MLX  H13  C24  C20  121.82  3.000
 MLX  C25  C24  C20  118.70  3.000
 MLX  H14  C25  C24  119.93  3.000
 MLX  H14  C25  C17  119.70  3.000
 MLX  C24  C25  C17  120.37  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
 MLX  CONST_01  C20  C24  C25  C17     0.00   0.0  0
 MLX  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 MLX  CONST_03  C24  C20  C19  C18     0.00   0.0  0
 MLX  CONST_04  C24  C25  C17  C18     0.00   0.0  0
 MLX  CONST_05  C25  C24  C20  C19     0.00   0.0  0
 MLX  CONST_06  C25  C17  C18  C19     0.00   0.0  0
 MLX  CONST_07  C24  C25  C17  N06   180.00   0.0  0
 MLX  CONST_08  C19  C18  C17  N06   180.00   0.0  0
 MLX  CONST_09  N21  C20  C19  C18   180.00   0.0  0
 MLX  CONST_10  C25  C24  C20  N21   180.00   0.0  0
 MLX  CONST_11  H13  C24  C25  C17   180.00   0.0  0
 MLX  CONST_12  H12  C19  C18  C17   180.00   0.0  0
 MLX  CONST_13  H14  C25  C17  C18   180.00   0.0  0
 MLX  CONST_14  H11  C18  C19  C20   180.00   0.0  0
 MLX  CONST_19  O23  N21  C20  C19   180.00   0.0  0
 MLX  CONST_20  O22  N21  C20  C19     0.00   0.0  0
 MLX  CONST_21  C24  C20  N21  O22   180.00   0.0  0
 MLX  CONST_22  C24  C20  N21  O23     0.00   0.0  0
 MLX  CONST_23  C17  N06  C04  C03     0.00   0.0  0
 MLX  CONST_24  C17  N06  C04  O05   180.00   0.0  0
 MLX  CONST_26  C07  N06  C04  C03   180.00   0.0  0
 MLX  CONST_27  C07  N06  C04  O05     0.00   0.0  0
 MLX  CONST_28  O12  C11  N10  C09     0.00   0.0  0
 MLX  CONST_29  C13  C11  N10  C09   180.00   0.0  0
 MLX  CONST_30  H10  N10  C11  O12   180.00   0.0  0
 MLX  Var_01    C17  N06  C07  C08   -90.77  30.0  2
 MLX  Var_02    CL1  C03  C04  O05     7.53  30.0  2
 MLX  Var_03    C09  C08  C07  N06   175.45  30.0  3
 MLX  Var_04    N10  C09  C08  C07   173.87  30.0  3
 MLX  Var_05    C11  N10  C09  C08   -92.52  30.0  3
 MLX  Var_06    F16  C13  C11  N10  -142.24  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
 MLX  plan-1  N06  0.020
 MLX  plan-1  C17  0.020
 MLX  plan-1  C18  0.020
 MLX  plan-1  C19  0.020
 MLX  plan-1  C20  0.020
 MLX  plan-1  N21  0.020
 MLX  plan-1  C24  0.020
 MLX  plan-1  C25  0.020
 MLX  plan-1  H11  0.020
 MLX  plan-1  H12  0.020
 MLX  plan-1  H13  0.020
 MLX  plan-1  H14  0.020
 MLX  plan-2  C03  0.020
 MLX  plan-2  C04  0.020
 MLX  plan-2  O05  0.020
 MLX  plan-2  N06  0.020
 MLX  plan-2  C07  0.020
 MLX  plan-2  C17  0.020
 MLX  plan-3  C09  0.020
 MLX  plan-3  N10  0.020
 MLX  plan-3  C11  0.020
 MLX  plan-3  O12  0.020
 MLX  plan-3  C13  0.020
 MLX  plan-3  H10  0.020
 MLX  plan-4  C20  0.020
 MLX  plan-4  N21  0.020
 MLX  plan-4  O22  0.020
 MLX  plan-4  O23  0.020

