# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:34:36 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: {(1S)-1-(3,4-dichlorophenyl)-3-[hydroxy(2-{[3-(trifluoromethyl)phenyl]amino}benzoyl)amino]propyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(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
 FM7  FM7  '{(1S)-1-(3,4-dichlorophenyl)-3-[hydroxy(2-{[3-(trifluoromethyl)phenyl]amino}benzoyl)amino]propyl}phosphonic acid'  ligand  56  36  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FM7
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
 FM7  F1    F   F     0  -0.304  -0.6761  -3.0772   1.5797
 FM7  C3    C   CH2   0  -0.447   1.7217   1.9126   0.6010
 FM7  C30   C   CT    0   1.057  -1.5408  -2.8040   0.5974
 FM7  F2    F   F     0  -0.302  -0.8519  -2.8112  -0.5487
 FM7  F3    F   F     0  -0.317  -2.3950  -3.8393   0.5378
 FM7  C20   C   CR6   0  -0.186  -2.2643  -1.5114   0.8225
 FM7  C21   C   CR16  0  -0.300  -2.5309  -1.0873   2.1185
 FM7  C22   C   CR16  0  -0.247  -3.2412   0.0917   2.3002
 FM7  C23   C   CR16  0  -0.343  -3.6717   0.8406   1.2172
 FM7  C19   C   CR16  0  -0.354  -2.6804  -0.7679  -0.2719
 FM7  C18   C   CR6   0   0.324  -3.3806   0.4249  -0.0870
 FM7  N2    N   NH1   0  -0.758  -3.7967   1.1733  -1.1759
 FM7  C13   C   CR6   0   0.240  -3.6721   2.5864  -1.1493
 FM7  C14   C   CR16  0  -0.289  -4.7670   3.3739  -1.4800
 FM7  C15   C   CR16  0  -0.261  -4.6659   4.7579  -1.4676
 FM7  C16   C   CR16  0  -0.247  -3.4730   5.3636  -1.0986
 FM7  C17   C   CR16  0  -0.264  -2.3783   4.5832  -0.7549
 FM7  C12   C   CR6   0  -0.004  -2.4663   3.1975  -0.7913
 FM7  C4    C   C     0   0.459  -1.2518   2.3412  -0.5986
 FM7  O1    O   O     0  -0.459  -0.7612   1.7233  -1.5298
 FM7  N1    N   NT    0  -0.182  -0.7349   2.2741   0.6418
 FM7  O2    O   OH1   0  -0.540  -1.2969   3.0093   1.6462
 FM7  C2    C   CH2   0  -0.279   0.3495   1.3817   0.9962
 FM7  C1    C   CH1   0  -0.634   2.8273   0.9778   1.1071
 FM7  PA1   P   P     0   1.403   4.4716   1.5846   0.6262
 FM7  OP3   O   OH1   0  -0.743   5.5116   0.5803   1.3312
 FM7  OP2   O   O     0  -0.707   4.6714   1.7606  -0.8336
 FM7  OP1   O   OH1   0  -0.741   4.5987   2.8996   1.5313
 FM7  C6    C   CR6   0   0.106   2.6778  -0.4454   0.6283
 FM7  C11   C   CR16  0  -0.303   2.7382  -1.4997   1.5326
 FM7  C10   C   CR16  0  -0.195   2.5717  -2.8081   1.1124
 FM7  C9    C   CR6   0  -0.010   2.3445  -3.0818  -0.2258
 FM7  CL2   CL  CL    0  -0.100   2.1025  -4.7087  -0.7327
 FM7  C8    C   CR6   0   0.022   2.2937  -2.0365  -1.1401
 FM7  CL1   CL  CL    0  -0.100   2.0059  -2.3492  -2.8096
 FM7  C7    C   CR16  0  -0.236   2.4692  -0.7294  -0.7175
 FM7  H31C  H   HCH2  0   0.257   1.7762   2.0257  -0.4827
 FM7  H32C  H   HCH2  0   0.267   1.8641   2.9050   1.0325
 FM7  H21C  H   HCH2  0   0.263   0.1593   0.4116   0.5337
 FM7  H22C  H   HCH2  0   0.267   0.3003   1.2342   2.0755
 FM7  H1    H   HCH1  0   0.316   2.8010   0.9718   2.2020
 FM7  H21   H   HCR6  0   0.269  -2.2013  -1.6537   2.9782
 FM7  H19   H   HCR6  0   0.272  -2.4486  -1.0854  -1.2804
 FM7  H22   H   HCR6  0   0.277  -3.4741   0.4261   3.3026
 FM7  H23   H   HCR6  0   0.291  -4.2511   1.7412   1.3819
 FM7  H2    H   HNH1  0   0.396  -3.5891   0.7581  -2.0732
 FM7  H14   H   HCR6  0   0.267  -5.6998   2.8932  -1.7452
 FM7  H15   H   HCR6  0   0.264  -5.5235   5.3617  -1.7336
 FM7  H16   H   HCR6  0   0.263  -3.3926   6.4422  -1.0775
 FM7  H17   H   HCR6  0   0.264  -1.4461   5.0584  -0.4768
 FM7  HA    H   HOH1  0   0.472  -1.9660   2.4394   2.0581
 FM7  HP3   H   HOH1  0   0.495   5.8954  -0.0762   0.7359
 FM7  HP1   H   HOH1  0   0.497   5.2935   3.5105   1.2495
 FM7  H11   H   HCR6  0   0.271   2.9001  -1.3017   2.5841
 FM7  H7    H   HCR6  0   0.285   2.4222   0.0665  -1.4481
 FM7  H10   H   HCR6  0   0.287   2.6078  -3.6181   1.8274

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
 FM7  F1   C30   single    1.337  0.020  1.337
 FM7  C3   C2    single    1.523  0.020  1.523
 FM7  C3   C1    single    1.534  0.020  1.534
 FM7  C30  F2    single    1.337  0.020  1.337
 FM7  C30  F3    single    1.344  0.020  1.344
 FM7  C30  C20   single    1.498  0.020  1.498
 FM7  C20  C21   aromatic  1.389  0.020  1.389
 FM7  C20  C19   aromatic  1.387  0.020  1.387
 FM7  C21  C22   aromatic  1.388  0.020  1.388
 FM7  C22  C23   aromatic  1.385  0.020  1.385
 FM7  C23  C18   aromatic  1.399  0.020  1.399
 FM7  C19  C18   aromatic  1.395  0.020  1.395
 FM7  C18  N2    single    1.385  0.020  1.385
 FM7  N2   C13   single    1.419  0.020  1.419
 FM7  C13  C14   aromatic  1.389  0.020  1.389
 FM7  C13  C12   aromatic  1.398  0.020  1.398
 FM7  C14  C15   aromatic  1.388  0.020  1.388
 FM7  C15  C16   aromatic  1.388  0.020  1.388
 FM7  C16  C17   aromatic  1.388  0.020  1.388
 FM7  C17  C12   aromatic  1.389  0.020  1.389
 FM7  C12  C4    single    1.498  0.020  1.498
 FM7  C4   O1    double    1.221  0.020  1.221
 FM7  C4   N1    single    1.345  0.020  1.345
 FM7  N1   O2    single    1.366  0.020  1.366
 FM7  N1   C2    single    1.448  0.020  1.448
 FM7  C1   PA1   single    1.818  0.020  1.818
 FM7  C1   C6    single    1.509  0.020  1.509
 FM7  PA1  OP3   single    1.608  0.020  1.608
 FM7  PA1  OP2   double    1.484  0.020  1.484
 FM7  PA1  OP1   single    1.601  0.020  1.601
 FM7  C6   C11   aromatic  1.390  0.020  1.390
 FM7  C6   C7    aromatic  1.391  0.020  1.391
 FM7  C11  C10   aromatic  1.384  0.020  1.384
 FM7  C10  C9    aromatic  1.385  0.020  1.385
 FM7  C9   CL2   single    1.721  0.020  1.721
 FM7  C9   C8    aromatic  1.390  0.020  1.390
 FM7  C8   CL1   single    1.723  0.020  1.723
 FM7  C8   C7    aromatic  1.385  0.020  1.385
 FM7  C3   H31C  single    0.970  0.020  1.090
 FM7  C3   H32C  single    0.970  0.020  1.090
 FM7  C2   H21C  single    0.970  0.020  1.090
 FM7  C2   H22C  single    0.970  0.020  1.090
 FM7  C1   H1    single    0.970  0.020  1.090
 FM7  C21  H21   single    0.930  0.020  1.080
 FM7  C19  H19   single    0.930  0.020  1.080
 FM7  C22  H22   single    0.930  0.020  1.080
 FM7  C23  H23   single    0.930  0.020  1.080
 FM7  N2   H2    single    0.890  0.020  1.040
 FM7  C14  H14   single    0.930  0.020  1.080
 FM7  C15  H15   single    0.930  0.020  1.080
 FM7  C16  H16   single    0.930  0.020  1.080
 FM7  C17  H17   single    0.930  0.020  1.080
 FM7  O2   HA    single    0.850  0.020  0.980
 FM7  OP3  HP3   single    0.850  0.020  0.980
 FM7  OP1  HP1   single    0.850  0.020  0.980
 FM7  C11  H11   single    0.930  0.020  1.080
 FM7  C7   H7    single    0.930  0.020  1.080
 FM7  C10  H10   single    0.930  0.020  1.080

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
 FM7  H32C  C3   H31C  106.97  3.000
 FM7  H32C  C3   C1    109.24  3.000
 FM7  H31C  C3   C1    110.80  3.000
 FM7  H32C  C3   C2    109.38  3.000
 FM7  H31C  C3   C2    109.80  3.000
 FM7  C1    C3   C2    110.57  3.000
 FM7  C20   C30  F3    111.38  3.000
 FM7  C20   C30  F2    112.47  3.000
 FM7  F3    C30  F2    106.58  3.000
 FM7  C20   C30  F1    112.22  3.000
 FM7  F3    C30  F1    106.64  3.000
 FM7  F2    C30  F1    107.18  3.000
 FM7  C19   C20  C21   120.98  3.000
 FM7  C19   C20  C30   119.26  3.000
 FM7  C21   C20  C30   119.75  3.000
 FM7  H21   C21  C22   119.79  3.000
 FM7  H21   C21  C20   121.56  3.000
 FM7  C22   C21  C20   118.65  3.000
 FM7  H22   C22  C23   119.36  3.000
 FM7  H22   C22  C21   119.59  3.000
 FM7  C23   C22  C21   121.05  3.000
 FM7  H23   C23  C18   119.98  3.000
 FM7  H23   C23  C22   119.78  3.000
 FM7  C18   C23  C22   120.22  3.000
 FM7  H19   C19  C18   118.79  3.000
 FM7  H19   C19  C20   120.91  3.000
 FM7  C18   C19  C20   120.28  3.000
 FM7  N2    C18  C19   120.56  3.000
 FM7  N2    C18  C23   120.64  3.000
 FM7  C19   C18  C23   118.80  3.000
 FM7  H2    N2   C13   114.07  3.000
 FM7  H2    N2   C18   114.48  3.000
 FM7  C13   N2   C18   119.80  3.000
 FM7  C12   C13  C14   119.54  3.000
 FM7  C12   C13  N2    121.05  3.000
 FM7  C14   C13  N2    119.41  3.000
 FM7  H14   C14  C15   120.53  3.000
 FM7  H14   C14  C13   119.08  3.000
 FM7  C15   C14  C13   120.40  3.000
 FM7  H15   C15  C16   120.21  3.000
 FM7  H15   C15  C14   119.77  3.000
 FM7  C16   C15  C14   120.02  3.000
 FM7  H16   C16  C17   119.82  3.000
 FM7  H16   C16  C15   120.28  3.000
 FM7  C17   C16  C15   119.90  3.000
 FM7  H17   C17  C12   119.95  3.000
 FM7  H17   C17  C16   119.73  3.000
 FM7  C12   C17  C16   120.31  3.000
 FM7  C4    C12  C17   121.03  3.000
 FM7  C4    C12  C13   118.82  3.000
 FM7  C17   C12  C13   119.82  3.000
 FM7  N1    C4   O1    121.58  3.000
 FM7  N1    C4   C12   117.29  3.000
 FM7  O1    C4   C12   121.13  3.000
 FM7  C2    N1   O2    117.38  3.000
 FM7  C2    N1   C4    122.95  3.000
 FM7  O2    N1   C4    119.54  3.000
 FM7  HA    O2   N1    106.24  3.000
 FM7  H22C  C2   H21C  106.94  3.000
 FM7  H22C  C2   N1    106.96  3.000
 FM7  H21C  C2   N1    108.27  3.000
 FM7  H22C  C2   C3    110.16  3.000
 FM7  H21C  C2   C3    110.91  3.000
 FM7  N1    C2   C3    113.34  3.000
 FM7  H1    C1   C6    108.04  3.000
 FM7  H1    C1   PA1   106.74  3.000
 FM7  C6    C1   PA1   108.69  3.000
 FM7  H1    C1   C3    108.42  3.000
 FM7  C6    C1   C3    113.50  3.000
 FM7  PA1   C1   C3    111.19  3.000
 FM7  OP1   PA1  OP2   116.61  3.000
 FM7  OP1   PA1  OP3   102.34  3.000
 FM7  OP2   PA1  OP3   114.72  3.000
 FM7  OP1   PA1  C1    101.32  3.000
 FM7  OP2   PA1  C1    114.94  3.000
 FM7  OP3   PA1  C1    105.10  3.000
 FM7  HP3   OP3  PA1   114.28  3.000
 FM7  HP1   OP1  PA1   114.27  3.000
 FM7  C7    C6   C11   118.75  3.000
 FM7  C7    C6   C1    120.95  3.000
 FM7  C11   C6   C1    120.30  3.000
 FM7  H11   C11  C10   119.07  3.000
 FM7  H11   C11  C6    119.98  3.000
 FM7  C10   C11  C6    120.94  3.000
 FM7  H10   C10  C9    119.77  3.000
 FM7  H10   C10  C11   120.23  3.000
 FM7  C9    C10  C11   120.00  3.000
 FM7  C8    C9   CL2   120.80  3.000
 FM7  C8    C9   C10   119.55  3.000
 FM7  CL2   C9   C10   119.64  3.000
 FM7  C7    C8   CL1   119.22  3.000
 FM7  C7    C8   C9    120.30  3.000
 FM7  CL1   C8   C9    120.48  3.000
 FM7  H7    C7   C8    118.88  3.000
 FM7  H7    C7   C6    120.65  3.000
 FM7  C8    C7   C6    120.46  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
 FM7  CONST_01  C23  C22  C21  C20     0.00   0.0  0
 FM7  CONST_02  C23  C18  C19  C20     0.00   0.0  0
 FM7  CONST_03  C18  C19  C20  C21     0.00   0.0  0
 FM7  CONST_04  C18  C23  C22  C21     0.00   0.0  0
 FM7  CONST_05  C19  C20  C21  C22     0.00   0.0  0
 FM7  CONST_06  C19  C18  C23  C22     0.00   0.0  0
 FM7  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 FM7  CONST_08  C16  C17  C12  C13     0.00   0.0  0
 FM7  CONST_09  C17  C12  C13  C14     0.00   0.0  0
 FM7  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 FM7  CONST_11  C12  C13  C14  C15     0.00   0.0  0
 FM7  CONST_12  C12  C17  C16  C15     0.00   0.0  0
 FM7  CONST_13  C9   C10  C11  C6      0.00   0.0  0
 FM7  CONST_14  C9   C8   C7   C6      0.00   0.0  0
 FM7  CONST_15  C8   C7   C6   C11     0.00   0.0  0
 FM7  CONST_16  C8   C9   C10  C11     0.00   0.0  0
 FM7  CONST_17  C7   C6   C11  C10     0.00   0.0  0
 FM7  CONST_18  C7   C8   C9   C10     0.00   0.0  0
 FM7  CONST_19  C22  C21  C20  C30   180.00   0.0  0
 FM7  CONST_20  C18  C19  C20  C30   180.00   0.0  0
 FM7  CONST_21  N2   C18  C19  C20   180.00   0.0  0
 FM7  CONST_22  N2   C18  C23  C22   180.00   0.0  0
 FM7  CONST_23  C15  C14  C13  N2    180.00   0.0  0
 FM7  CONST_24  C17  C12  C13  N2    180.00   0.0  0
 FM7  CONST_25  C4   C12  C13  C14   180.00   0.0  0
 FM7  CONST_26  C4   C12  C17  C16   180.00   0.0  0
 FM7  CONST_27  C10  C11  C6   C1    180.00   0.0  0
 FM7  CONST_28  C8   C7   C6   C1    180.00   0.0  0
 FM7  CONST_29  CL1  C8   C7   C6    180.00   0.0  0
 FM7  CONST_30  CL2  C9   C10  C11   180.00   0.0  0
 FM7  CONST_31  CL1  C8   C9   C10   180.00   0.0  0
 FM7  CONST_32  C7   C8   C9   CL2   180.00   0.0  0
 FM7  CONST_33  H22  C22  C21  C20   180.00   0.0  0
 FM7  CONST_34  H19  C19  C20  C21   180.00   0.0  0
 FM7  CONST_35  H23  C23  C22  C21   180.00   0.0  0
 FM7  CONST_36  H21  C21  C22  C23   180.00   0.0  0
 FM7  CONST_37  H15  C15  C14  C13   180.00   0.0  0
 FM7  CONST_38  H17  C17  C12  C13   180.00   0.0  0
 FM7  CONST_39  H16  C16  C15  C14   180.00   0.0  0
 FM7  CONST_40  H14  C14  C15  C16   180.00   0.0  0
 FM7  CONST_41  H10  C10  C11  C6    180.00   0.0  0
 FM7  CONST_42  H7   C7   C6   C11   180.00   0.0  0
 FM7  CONST_43  H11  C11  C10  C9    180.00   0.0  0
 FM7  CONST_44  O2   N1   C4   C12     0.00   0.0  0
 FM7  CONST_45  C2   N1   C4   C12   180.00   0.0  0
 FM7  CONST_46  O2   N1   C4   O1    180.00   0.0  0
 FM7  CONST_47  C2   N1   C4   O1      0.00   0.0  0
 FM7  Var_01    C13  N2   C18  C23    42.75  30.0  2
 FM7  Var_02    C14  C13  N2   C18  -130.04  30.0  2
 FM7  Var_03    C21  C20  C30  F1    -31.33  30.0  2
 FM7  Var_04    O1   C4   C12  C13    64.82  30.0  2
 FM7  Var_05    C4   N1   C2   C3     80.59  30.0  1
 FM7  Var_06    C1   C3   C2   N1    175.31  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
 FM7  chir_01  C1  C3  PA1  C6  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
 FM7  plan-1  C30  0.020
 FM7  plan-1  C20  0.020
 FM7  plan-1  C21  0.020
 FM7  plan-1  C22  0.020
 FM7  plan-1  C23  0.020
 FM7  plan-1  C19  0.020
 FM7  plan-1  C18  0.020
 FM7  plan-1  N2   0.020
 FM7  plan-1  H21  0.020
 FM7  plan-1  H19  0.020
 FM7  plan-1  H22  0.020
 FM7  plan-1  H23  0.020
 FM7  plan-2  N2   0.020
 FM7  plan-2  C13  0.020
 FM7  plan-2  C14  0.020
 FM7  plan-2  C15  0.020
 FM7  plan-2  C16  0.020
 FM7  plan-2  C17  0.020
 FM7  plan-2  C12  0.020
 FM7  plan-2  C4   0.020
 FM7  plan-2  H14  0.020
 FM7  plan-2  H15  0.020
 FM7  plan-2  H16  0.020
 FM7  plan-2  H17  0.020
 FM7  plan-3  C1   0.020
 FM7  plan-3  C6   0.020
 FM7  plan-3  C11  0.020
 FM7  plan-3  C10  0.020
 FM7  plan-3  C9   0.020
 FM7  plan-3  CL2  0.020
 FM7  plan-3  C8   0.020
 FM7  plan-3  CL1  0.020
 FM7  plan-3  C7   0.020
 FM7  plan-3  H11  0.020
 FM7  plan-3  H7   0.020
 FM7  plan-3  H10  0.020
 FM7  plan-4  C12  0.020
 FM7  plan-4  C4   0.020
 FM7  plan-4  O1   0.020
 FM7  plan-4  N1   0.020
 FM7  plan-4  O2   0.020
 FM7  plan-4  C2   0.020

