# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:08:20 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
#
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
 DJT  DJT  (4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide  ligand  60  35  .  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_DJT
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
 DJT  C1    C   CR15  0  -0.262  -0.1072   1.4582   1.1101
 DJT  C2    C   C     0   0.591   0.6449   2.4794   0.2546
 DJT  CL2   CL  CL    0  -0.086   3.1647  -1.4220  -2.1565
 DJT  N3    N   NH1   0  -0.665   1.5559   3.2085   0.9339
 DJT  C4    C   CT    0   0.105   2.6278   3.8407   0.2474
 DJT  C5    C   C1    0  -0.017   3.6291   2.9267  -0.3474
 DJT  O6    O   O     0  -0.460   0.4557   2.5770  -0.9415
 DJT  C7    C   CH2   0  -0.460   2.3553   5.1360  -0.4704
 DJT  C8    C   CH2   0  -0.489   3.1258   5.1528   0.7992
 DJT  N9    N   N     0  -0.542   3.5294   1.6719  -0.2385
 DJT  N10   N   NR5   0  -0.461  -1.2601   0.9609   0.3952
 DJT  C11   C   CH2   0  -0.219  -0.9845  -0.2822  -0.3153
 DJT  C12   C   CR15  0  -0.503   0.5032  -0.5111  -0.0275
 DJT  C13   C   CH2   0  -0.446   0.7499   0.2025   1.2918
 DJT  S14   S   S     0   1.231   0.8695  -2.2624   0.0351
 DJT  C15   C   CR6   0  -0.107   2.6202  -2.3105   0.3721
 DJT  C16   C   CR6   0  -0.019   3.5842  -1.9658  -0.5736
 DJT  C17   C   CR16  0  -0.195   4.9293  -2.0356  -0.2499
 DJT  C18   C   CR16  0  -0.245   5.3136  -2.4504   1.0164
 DJT  C19   C   CR16  0  -0.231   4.3602  -2.7921   1.9629
 DJT  C20   C   CR16  0  -0.249   3.0150  -2.7215   1.6404
 DJT  O22   O   OS    0  -0.650   0.1903  -2.8345   1.1953
 DJT  O23   O   OS    0  -0.649   0.5977  -2.8468  -1.2722
 DJT  C24   C   C     0   0.574  -2.2912   1.7982   0.1478
 DJT  O25   O   O     0  -0.479  -2.3138   2.9218   0.6264
 DJT  C26   C   CH2   0  -0.453  -4.2921   2.3050  -1.3481
 DJT  C27   C   CT    0  -0.211  -3.3873   1.2708  -0.7409
 DJT  C28   C   CH2   0  -0.480  -3.2513   1.6560  -2.1934
 DJT  C29   C   CR16  0  -0.399  -4.9862  -1.3881   1.4104
 DJT  C30   C   CR6   0   0.515  -5.1139  -2.4249   0.5052
 DJT  C31   C   CR16  0  -0.396  -4.6961  -2.3057  -0.8042
 DJT  C32   C   CR16  0  -0.289  -4.1256  -1.1083  -1.2145
 DJT  C33   C   CR6   0   0.101  -3.9835  -0.0390  -0.3365
 DJT  C34   C   CR16  0  -0.274  -4.4230  -0.1982   0.9777
 DJT  H1    H   HCR5  0   0.309  -0.3823   1.8895   2.0744
 DJT  HN3   H   HNH1  0   0.401   1.7172   2.9715   1.9018
 DJT  H7    H   HCH2  0   0.266   2.8788   5.3127  -1.4015
 DJT  H7A   H   HCH2  0   0.275   1.3323   5.4857  -0.4549
 DJT  H8    H   HCH2  0   0.277   2.6358   5.5126   1.6943
 DJT  H8A   H   HCH2  0   0.270   4.1917   5.3370   0.7619
 DJT  H11   H   HCH2  0   0.260  -1.6008  -1.0950   0.0757
 DJT  H11A  H   HCH2  0   0.285  -1.1739  -0.1926  -1.3836
 DJT  H12   H   HCR5  0   0.332   1.1257  -0.0886  -0.8185
 DJT  H13   H   HCH2  0   0.296   1.8019   0.4232   1.4592
 DJT  H13A  H   HCH2  0   0.285   0.3626  -0.3739   2.1331
 DJT  H17   H   HCR6  0   0.297   5.6737  -1.7694  -0.9877
 DJT  H18   H   HCR6  0   0.285   6.3663  -2.5028   1.2589
 DJT  H19   H   HCR6  0   0.281   4.6585  -3.1142   2.9506
 DJT  H20   H   HCR6  0   0.295   2.2706  -2.9854   2.3780
 DJT  H26   H   HCH2  0   0.265  -5.3213   2.0090  -1.5039
 DJT  H26A  H   HCH2  0   0.263  -4.1573   3.3363  -1.0517
 DJT  H28   H   HCH2  0   0.267  -3.5618   0.9434  -2.9461
 DJT  H28A  H   HCH2  0   0.271  -2.3768   2.2323  -2.4700
 DJT  H29   H   HCR6  0   0.281  -5.3235  -1.5042   2.4321
 DJT  H31   H   HCR6  0   0.281  -4.8013  -3.1324  -1.4943
 DJT  H32   H   HCR6  0   0.262  -3.7784  -1.0270  -2.2361
 DJT  H34   H   HCR6  0   0.263  -4.3320   0.6212   1.6806
 DJT  H5    H   H     0   0.224   4.4440   3.4274  -0.8780
 DJT  HN9   H   H     0   0.343   4.3008   1.2083  -0.7081
 DJT  F35   F   F     0  -0.315  -5.6593  -3.5824   0.9133

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
 DJT  C2    C1    single    1.530  0.020  1.530
 DJT  C13   C1    single    1.531  0.020  1.531
 DJT  C1    N10   single    1.445  0.020  1.445
 DJT  C1    H1    single    0.970  0.020  1.090
 DJT  O6    C2    double    1.215  0.020  1.215
 DJT  C2    N3    single    1.350  0.020  1.350
 DJT  CL2   C16   single    1.726  0.020  1.726
 DJT  C4    N3    single    1.421  0.020  1.421
 DJT  N3    HN3   single    0.890  0.020  1.040
 DJT  C5    C4    single    1.480  0.020  1.480
 DJT  C7    C4    single    1.506  0.020  1.506
 DJT  C4    C8    single    1.508  0.020  1.508
 DJT  N9    C5    double    1.263  0.020  1.263
 DJT  C5    H5    single    0.930  0.020  1.080
 DJT  H7    C7    single    0.970  0.020  1.090
 DJT  C7    H7A   single    0.970  0.020  1.090
 DJT  C7    C8    single    1.485  0.020  1.485
 DJT  H8    C8    single    0.970  0.020  1.090
 DJT  C8    H8A   single    0.970  0.020  1.090
 DJT  N9    HN9   single    0.890  0.020  1.040
 DJT  C11   N10   single    1.458  0.020  1.458
 DJT  N10   C24   single    1.351  0.020  1.351
 DJT  H11   C11   single    0.970  0.020  1.090
 DJT  C12   C11   single    1.532  0.020  1.532
 DJT  C11   H11A  single    0.970  0.020  1.090
 DJT  H12   C12   single    0.970  0.020  1.090
 DJT  C13   C12   single    1.520  0.020  1.520
 DJT  C12   S14   single    1.790  0.020  1.790
 DJT  H13A  C13   single    0.970  0.020  1.090
 DJT  C13   H13   single    0.970  0.020  1.090
 DJT  O22   S14   double    1.461  0.020  1.461
 DJT  S14   C15   single    1.784  0.020  1.784
 DJT  S14   O23   double    1.457  0.020  1.457
 DJT  C16   C15   aromatic  1.394  0.020  1.394
 DJT  C15   C20   aromatic  1.390  0.020  1.390
 DJT  C16   C17   aromatic  1.385  0.020  1.385
 DJT  H17   C17   single    0.930  0.020  1.080
 DJT  C17   C18   aromatic  1.387  0.020  1.387
 DJT  C18   H18   single    0.930  0.020  1.080
 DJT  C18   C19   aromatic  1.386  0.020  1.386
 DJT  C20   C19   aromatic  1.385  0.020  1.385
 DJT  C19   H19   single    0.930  0.020  1.080
 DJT  C20   H20   single    0.930  0.020  1.080
 DJT  C24   O25   double    1.221  0.020  1.221
 DJT  C24   C27   single    1.506  0.020  1.506
 DJT  C27   C26   single    1.502  0.020  1.502
 DJT  C28   C26   single    1.490  0.020  1.490
 DJT  C26   H26   single    0.970  0.020  1.090
 DJT  C26   H26A  single    0.970  0.020  1.090
 DJT  C33   C27   single    1.495  0.020  1.495
 DJT  C27   C28   single    1.509  0.020  1.509
 DJT  C28   H28A  single    0.970  0.020  1.090
 DJT  C28   H28   single    0.970  0.020  1.090
 DJT  H29   C29   single    0.930  0.020  1.080
 DJT  C29   C30   aromatic  1.382  0.020  1.382
 DJT  C29   C34   aromatic  1.386  0.020  1.386
 DJT  F35   C30   single    1.343  0.020  1.343
 DJT  C30   C31   aromatic  1.380  0.020  1.380
 DJT  C31   H31   single    0.930  0.020  1.080
 DJT  C31   C32   aromatic  1.388  0.020  1.388
 DJT  C33   C32   aromatic  1.391  0.020  1.391
 DJT  C32   H32   single    0.930  0.020  1.080
 DJT  C34   C33   aromatic  1.395  0.020  1.395
 DJT  H34   C34   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
 DJT  H1    C1   C13  111.12  3.000
 DJT  H1    C1   N10  111.84  3.000
 DJT  C13   C1   N10  102.89  3.000
 DJT  H1    C1   C2   110.74  3.000
 DJT  N10   C1   C2   110.20  3.000
 DJT  C13   C1   C2   109.79  3.000
 DJT  O6    C2   N3   123.86  3.000
 DJT  N3    C2   C1   114.25  3.000
 DJT  O6    C2   C1   121.84  3.000
 DJT  HN3   N3   C4   116.55  3.000
 DJT  HN3   N3   C2   117.61  3.000
 DJT  C4    N3   C2   120.40  3.000
 DJT  C8    C4   C7    59.05  3.000
 DJT  C8    C4   C5   117.44  3.000
 DJT  C7    C4   C5   117.51  3.000
 DJT  C8    C4   N3   117.35  3.000
 DJT  C7    C4   N3   118.45  3.000
 DJT  C5    C4   N3   115.44  3.000
 DJT  H5    C5   N9   123.73  3.000
 DJT  H5    C5   C4   114.59  3.000
 DJT  N9    C5   C4   121.68  3.000
 DJT  H7A   C7   H7   114.65  3.000
 DJT  H7A   C7   C8   118.35  3.000
 DJT  H7    C7   C8   118.85  3.000
 DJT  C8    C7   C4    60.55  3.000
 DJT  H7A   C7   C4   116.27  3.000
 DJT  H7    C7   C4   117.58  3.000
 DJT  H8A   C8   H8   114.70  3.000
 DJT  H8A   C8   C7   118.91  3.000
 DJT  H8    C8   C7   118.42  3.000
 DJT  H8A   C8   C4   117.44  3.000
 DJT  H8    C8   C4   116.26  3.000
 DJT  C7    C8   C4    60.40  3.000
 DJT  HN9   N9   C5   110.72  3.000
 DJT  C24   N10  C11  125.68  3.000
 DJT  C24   N10  C1   119.10  3.000
 DJT  C11   N10  C1   112.57  3.000
 DJT  H11A  C11  H11  108.32  3.000
 DJT  H11A  C11  C12  111.44  3.000
 DJT  H11   C11  C12  111.67  3.000
 DJT  H11A  C11  N10  112.04  3.000
 DJT  C12   C11  N10  102.67  3.000
 DJT  H11   C11  N10  110.69  3.000
 DJT  H12   C12  S14  106.69  3.000
 DJT  S14   C12  C13  113.31  3.000
 DJT  H12   C12  C13  110.77  3.000
 DJT  S14   C12  C11  110.57  3.000
 DJT  C13   C12  C11  104.50  3.000
 DJT  H12   C12  C11  111.08  3.000
 DJT  H13A  C13  H13  109.38  3.000
 DJT  H13   C13  C12  112.69  3.000
 DJT  H13A  C13  C12  111.33  3.000
 DJT  H13   C13  C1   113.15  3.000
 DJT  H13A  C13  C1   109.04  3.000
 DJT  C12   C13  C1   101.02  3.000
 DJT  O23   S14  O22  117.95  3.000
 DJT  O23   S14  C15  109.98  3.000
 DJT  O22   S14  C15  107.20  3.000
 DJT  O23   S14  C12  108.82  3.000
 DJT  C15   S14  C12  103.52  3.000
 DJT  O22   S14  C12  108.40  3.000
 DJT  C20   C15  C16  119.71  3.000
 DJT  C20   C15  S14  117.32  3.000
 DJT  C16   C15  S14  122.96  3.000
 DJT  C17   C16  C15  120.04  3.000
 DJT  C17   C16  CL2  117.79  3.000
 DJT  C15   C16  CL2  122.16  3.000
 DJT  H17   C17  C18  120.39  3.000
 DJT  C18   C17  C16  119.84  3.000
 DJT  H17   C17  C16  119.77  3.000
 DJT  H18   C18  C19  120.29  3.000
 DJT  C19   C18  C17  120.44  3.000
 DJT  H18   C18  C17  119.27  3.000
 DJT  H19   C19  C20  119.74  3.000
 DJT  H19   C19  C18  120.50  3.000
 DJT  C20   C19  C18  119.76  3.000
 DJT  H20   C20  C19  119.84  3.000
 DJT  H20   C20  C15  119.95  3.000
 DJT  C19   C20  C15  120.21  3.000
 DJT  C27   C24  O25  122.67  3.000
 DJT  C27   C24  N10  116.51  3.000
 DJT  O25   C24  N10  120.83  3.000
 DJT  H26A  C26  H26  114.76  3.000
 DJT  H26A  C26  C28  118.94  3.000
 DJT  H26   C26  C28  117.62  3.000
 DJT  H26A  C26  C27  118.08  3.000
 DJT  H26   C26  C27  116.28  3.000
 DJT  C28   C26  C27   60.57  3.000
 DJT  C33   C27  C28  121.33  3.000
 DJT  C28   C27  C26   59.30  3.000
 DJT  C33   C27  C26  118.18  3.000
 DJT  C28   C27  C24  114.39  3.000
 DJT  C33   C27  C24  115.94  3.000
 DJT  C26   C27  C24  115.82  3.000
 DJT  H28A  C28  H28  113.85  3.000
 DJT  H28   C28  C27  118.41  3.000
 DJT  H28A  C28  C27  117.03  3.000
 DJT  H28   C28  C26  118.76  3.000
 DJT  H28A  C28  C26  118.50  3.000
 DJT  C27   C28  C26   60.13  3.000
 DJT  H29   C29  C34  120.90  3.000
 DJT  C34   C29  C30  118.50  3.000
 DJT  H29   C29  C30  120.60  3.000
 DJT  F35   C30  C31  119.07  3.000
 DJT  C31   C30  C29  121.92  3.000
 DJT  F35   C30  C29  119.01  3.000
 DJT  H31   C31  C32  120.69  3.000
 DJT  C32   C31  C30  118.65  3.000
 DJT  H31   C31  C30  120.66  3.000
 DJT  H32   C32  C33  120.37  3.000
 DJT  H32   C32  C31  118.40  3.000
 DJT  C33   C32  C31  121.23  3.000
 DJT  C34   C33  C32  118.35  3.000
 DJT  C34   C33  C27  118.72  3.000
 DJT  C32   C33  C27  122.93  3.000
 DJT  H34   C34  C33  119.90  3.000
 DJT  H34   C34  C29  118.75  3.000
 DJT  C33   C34  C29  121.35  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
 DJT  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 DJT  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 DJT  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 DJT  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 DJT  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 DJT  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 DJT  CONST_07  C32  C31  C30  C29     0.00   0.0  0
 DJT  CONST_08  C32  C33  C34  C29     0.00   0.0  0
 DJT  CONST_09  C33  C34  C29  C30     0.00   0.0  0
 DJT  CONST_10  C33  C32  C31  C30     0.00   0.0  0
 DJT  CONST_11  C34  C29  C30  C31     0.00   0.0  0
 DJT  CONST_12  C34  C33  C32  C31     0.00   0.0  0
 DJT  CONST_13  C31  C32  C33  C27   180.00   0.0  0
 DJT  CONST_14  C29  C34  C33  C27   180.00   0.0  0
 DJT  CONST_15  C20  C15  C16  CL2   180.00   0.0  0
 DJT  CONST_16  C18  C17  C16  CL2   180.00   0.0  0
 DJT  CONST_17  C17  C16  C15  S14   180.00   0.0  0
 DJT  CONST_18  C19  C20  C15  S14   180.00   0.0  0
 DJT  CONST_19  F35  C30  C31  C32   180.00   0.0  0
 DJT  CONST_20  F35  C30  C29  C34   180.00   0.0  0
 DJT  CONST_21  C27  C24  N10  C1    180.00   0.0  0
 DJT  CONST_22  C27  C24  N10  C11     0.00   0.0  0
 DJT  CONST_23  H17  C17  C16  C15   180.00   0.0  0
 DJT  CONST_24  H19  C19  C20  C15   180.00   0.0  0
 DJT  CONST_25  H20  C20  C15  C16   180.00   0.0  0
 DJT  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 DJT  CONST_27  H32  C32  C33  C27     0.00   0.0  0
 DJT  CONST_28  H34  C34  C33  C27     0.00   0.0  0
 DJT  CONST_29  H31  C31  C30  C29   180.00   0.0  0
 DJT  CONST_30  H29  C29  C30  C31   180.00   0.0  0
 DJT  CONST_32  O25  C24  N10  C1      0.00   0.0  0
 DJT  CONST_33  O25  C24  N10  C11   180.00   0.0  0
 DJT  CONST_35  HN3  N3   C2   C1      0.00   0.0  0
 DJT  Var_01    C12  C11  N10  C1     -2.20  30.0  1
 DJT  Var_02    C32  C33  C27  C26    86.58  30.0  2
 DJT  Var_03    C33  C27  C28  C26   106.36  30.0  1
 DJT  Var_04    C8   C7   C4   N3    106.52  30.0  1
 DJT  Var_05    C26  C27  C24  N10  -161.94  30.0  3
 DJT  Var_06    C16  C15  S14  C12   -72.05  30.0  2
 DJT  Var_07    H8   C8   C7   C4   -105.73  30.0  1
 DJT  Var_08    C7   C4   N3   C2     79.48  30.0  2
 DJT  Var_09    N9   C5   C4   C7   -147.78  30.0  2

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
 DJT  chir_01  C1   C2   C13  N10  positiv
 DJT  chir_03  C12  C11  C13  S14  negativ
 DJT  chir_04  C4   C5   C7   C8   both
 DJT  chir_05  C27  C33  C26  C24  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
 DJT  plan-1  C1   0.020
 DJT  plan-1  C2   0.020
 DJT  plan-1  N3   0.020
 DJT  plan-1  C4   0.020
 DJT  plan-1  O6   0.020
 DJT  plan-1  HN3  0.020
 DJT  plan-2  CL2  0.020
 DJT  plan-2  S14  0.020
 DJT  plan-2  C15  0.020
 DJT  plan-2  C16  0.020
 DJT  plan-2  C17  0.020
 DJT  plan-2  C18  0.020
 DJT  plan-2  C19  0.020
 DJT  plan-2  C20  0.020
 DJT  plan-2  H17  0.020
 DJT  plan-2  H18  0.020
 DJT  plan-2  H19  0.020
 DJT  plan-2  H20  0.020
 DJT  plan-3  C27  0.020
 DJT  plan-3  C29  0.020
 DJT  plan-3  C30  0.020
 DJT  plan-3  C31  0.020
 DJT  plan-3  C32  0.020
 DJT  plan-3  C33  0.020
 DJT  plan-3  C34  0.020
 DJT  plan-3  H29  0.020
 DJT  plan-3  H31  0.020
 DJT  plan-3  H32  0.020
 DJT  plan-3  H34  0.020
 DJT  plan-3  F35  0.020
 DJT  plan-4  C1   0.020
 DJT  plan-4  N10  0.020
 DJT  plan-4  C11  0.020
 DJT  plan-4  C24  0.020
 DJT  plan-4  O25  0.020
 DJT  plan-4  C27  0.020
 DJT  plan-5  C4   0.020
 DJT  plan-5  C5   0.020
 DJT  plan-5  N9   0.020
 DJT  plan-5  H5   0.020
 DJT  plan-5  HN9  0.020

