# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:08:51 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: methyl N-[(4-methylphenyl)sulfonyl]glycyl-3-carbamimidoyl-L-phenylalaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](=O)(=O)c2ccc(C)cc2
#
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
 ANH  ANH  'methyl N-[(4-methylphenyl)sulfonyl]glycyl-3-carbamimidoyl-L-phenylalaninate'  ligand  54  30  .  2022-03-11  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ANH
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
 ANH  N12   N  NH1   0  -0.639   1.5550  -0.8289   0.5502
 ANH  C13   C  CH1   0  -0.142   1.0587   0.0528   1.5729
 ANH  C30   C  CH2   0  -0.589   0.3197  -0.7461   2.6579
 ANH  C14   C  C     0   0.580   2.1649   0.8747   2.2204
 ANH  O17   O  O     0  -0.446   1.9824   1.9789   2.6666
 ANH  O15   O  O2    0  -0.442   3.3075   0.2208   2.2874
 ANH  C16   C  CH3   0  -0.426   4.4124   0.8822   2.9067
 ANH  C21   C  CR6   0   0.174  -1.0005  -1.2820   2.1748
 ANH  C22   C  CR16  0  -0.318  -1.1044  -2.5370   1.5797
 ANH  C23   C  CR16  0  -0.227  -2.3286  -2.9949   1.1169
 ANH  C24   C  CR16  0  -0.311  -3.4681  -2.2158   1.2614
 ANH  C25   C  CR6   0   0.060  -3.3882  -0.9676   1.8761
 ANH  C26   C  CR16  0  -0.331  -2.1476  -0.5107   2.3126
 ANH  C27   C  C     0   0.353  -4.5875  -0.1057   2.0769
 ANH  N28   N  NH2   0  -0.827  -5.7913  -0.7465   2.0045
 ANH  N29   N  N     0  -0.647  -4.4161   1.1480   2.2529
 ANH  C11   C  C     0   0.561   2.1659  -0.3397  -0.5377
 ANH  C10   C  CH2   0  -0.450   2.7570  -1.3760  -1.4834
 ANH  N9    N  NC1   0  -0.695   2.8246  -0.9147  -2.8545
 ANH  O20   O  O     0  -0.474   2.2881   0.8556  -0.7460
 ANH  C2    C  CR6   0   0.109  -1.8328   1.1382  -1.6247
 ANH  C3    C  CR16  0  -0.296  -1.0093   1.7974  -2.5360
 ANH  C4    C  CR16  0  -0.208  -0.0116   1.1239  -3.2200
 ANH  C5    C  CR6   0  -0.232   0.1592  -0.2354  -2.9988
 ANH  C6    C  CR16  0  -0.230  -0.6500  -0.9188  -2.0996
 ANH  C7    C  CR16  0  -0.258  -1.6351  -0.2263  -1.4178
 ANH  S8    S  S     0   1.377   1.4804  -1.0846  -3.8055
 ANH  O18   O  OS    0  -0.656   1.7932  -0.3986  -5.0477
 ANH  O19   O  OS    0  -0.656   1.1577  -2.5019  -3.8141
 ANH  H12   H  HNH1  0   0.409   1.5384  -1.8240   0.7075
 ANH  H13   H  HCH1  0   0.298   0.3617   0.7679   1.1278
 ANH  H301  H  HCH2  0   0.282   0.9607  -1.5584   3.0101
 ANH  H302  H  HCH2  0   0.291   0.1488  -0.0874   3.5103
 ANH  H161  H  HCH3  0   0.254   5.2412   0.1825   2.8628
 ANH  H162  H  HCH3  0   0.243   4.6782   1.7925   2.3705
 ANH  H163  H  HCH3  0   0.242   4.1974   1.1247   3.9468
 ANH  H22   H  HCR6  0   0.254  -0.2311  -3.1722   1.4908
 ANH  H23   H  HCR6  0   0.263  -2.3983  -3.9654   0.6435
 ANH  H24   H  HCR6  0   0.260  -4.4089  -2.5887   0.8785
 ANH  H26   H  HCR6  0   0.250  -2.0882   0.4627   2.7840
 ANH  H281  H  HNH2  0   0.391  -6.6071  -0.2231   2.2800
 ANH  H282  H  HNH2  0   0.395  -5.8361  -1.7189   2.2611
 ANH  H29   H  H     0   0.324  -5.3012   1.6238   2.4070
 ANH  H101  H  HCH2  0   0.319   3.7767  -1.5821  -1.1487
 ANH  H102  H  HCH2  0   0.285   2.2285  -2.3281  -1.4386
 ANH  HN9   H  HNC1  0   0.412   3.2345   0.0099  -2.9447
 ANH  H11   H  HCH3  0   0.245  -2.8717   2.9380  -1.0664
 ANH  H12A  H  HCH3  0   0.250  -3.9034   1.5198  -1.2392
 ANH  H13A  H  HCH3  0   0.268  -2.8911   1.6775   0.1741
 ANH  H4    H  HCR6  0   0.279   0.6167   1.6605  -3.9183
 ANH  H6    H  HCR6  0   0.277  -0.5270  -1.9802  -1.9301
 ANH  H7    H  HCR6  0   0.270  -2.2609  -0.7605  -0.7138
 ANH  H3    H  HCR6  0   0.261  -1.1500   2.8559  -2.7158
 ANH  C1    C  CH3   0  -0.740  -2.9244   1.8631  -0.8999

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
 ANH  N12  C13   single    1.439  0.020  1.439
 ANH  N12  C11   single    1.340  0.020  1.340
 ANH  N12  H12   single    0.860  0.020  1.020
 ANH  C13  C30   single    1.537  0.020  1.537
 ANH  C13  C14   single    1.523  0.020  1.523
 ANH  C13  H13   single    0.970  0.020  1.090
 ANH  C30  C21   single    1.505  0.020  1.505
 ANH  C30  H301  single    0.970  0.020  1.090
 ANH  C30  H302  single    0.970  0.020  1.090
 ANH  C14  O17   double    1.205  0.020  1.205
 ANH  C14  O15   single    1.318  0.020  1.318
 ANH  O15  C16   single    1.429  0.020  1.429
 ANH  C16  H161  single    0.970  0.020  1.090
 ANH  C16  H162  single    0.970  0.020  1.090
 ANH  C16  H163  single    0.970  0.020  1.090
 ANH  C21  C22   aromatic  1.393  0.020  1.393
 ANH  C21  C26   aromatic  1.389  0.020  1.389
 ANH  C22  C23   aromatic  1.387  0.020  1.387
 ANH  C22  H22   single    0.930  0.020  1.080
 ANH  C23  C24   aromatic  1.388  0.020  1.388
 ANH  C23  H23   single    0.930  0.020  1.080
 ANH  C24  C25   aromatic  1.394  0.020  1.394
 ANH  C24  H24   single    0.930  0.020  1.080
 ANH  C25  C26   aromatic  1.392  0.020  1.392
 ANH  C25  C27   single    1.491  0.020  1.491
 ANH  C26  H26   single    0.930  0.020  1.080
 ANH  C27  N28   single    1.366  0.020  1.366
 ANH  C27  N29   double    1.278  0.020  1.278
 ANH  N28  H281  single    0.890  0.020  1.040
 ANH  N28  H282  single    0.890  0.020  1.040
 ANH  N29  H29   single    0.890  0.020  1.040
 ANH  C11  C10   single    1.522  0.020  1.522
 ANH  C11  O20   double    1.219  0.020  1.219
 ANH  C10  N9    single    1.448  0.020  1.448
 ANH  C10  H101  single    0.970  0.020  1.090
 ANH  C10  H102  single    0.970  0.020  1.090
 ANH  N9   S8    single    1.655  0.020  1.655
 ANH  N9   HN9   single    0.890  0.020  1.040
 ANH  C1   C2    single    1.497  0.020  1.497
 ANH  C1   H11   single    0.970  0.020  1.090
 ANH  C1   H12A  single    0.970  0.020  1.090
 ANH  C1   H13A  single    0.970  0.020  1.090
 ANH  C2   C3    aromatic  1.394  0.020  1.394
 ANH  C2   C7    aromatic  1.394  0.020  1.394
 ANH  C3   C4    aromatic  1.385  0.020  1.385
 ANH  C3   H3    single    0.930  0.020  1.080
 ANH  C4   C5    aromatic  1.388  0.020  1.388
 ANH  C4   H4    single    0.930  0.020  1.080
 ANH  C5   C6    aromatic  1.389  0.020  1.389
 ANH  C5   S8    single    1.766  0.020  1.766
 ANH  C6   C7    aromatic  1.384  0.020  1.384
 ANH  C6   H6    single    0.930  0.020  1.080
 ANH  C7   H7    single    0.930  0.020  1.080
 ANH  S8   O18   double    1.453  0.020  1.453
 ANH  S8   O19   double    1.454  0.020  1.454

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
 ANH  H12   N12  C11   119.65  3.000
 ANH  H12   N12  C13   119.25  3.000
 ANH  C11   N12  C13   120.71  3.000
 ANH  H13   C13  C14   106.45  3.000
 ANH  H13   C13  C30   108.72  3.000
 ANH  C14   C13  C30   109.25  3.000
 ANH  H13   C13  N12   109.36  3.000
 ANH  C14   C13  N12   112.49  3.000
 ANH  C30   C13  N12   110.44  3.000
 ANH  H302  C30  H301  106.79  3.000
 ANH  H302  C30  C21   109.18  3.000
 ANH  H301  C30  C21   110.69  3.000
 ANH  H302  C30  C13   108.25  3.000
 ANH  H301  C30  C13   109.38  3.000
 ANH  C21   C30  C13   112.36  3.000
 ANH  O15   C14  O17   124.54  3.000
 ANH  O15   C14  C13   112.55  3.000
 ANH  O17   C14  C13   122.83  3.000
 ANH  C16   O15  C14   117.56  3.000
 ANH  H163  C16  H162  109.40  3.000
 ANH  H163  C16  H161  109.44  3.000
 ANH  H162  C16  H161  109.42  3.000
 ANH  H163  C16  O15   111.36  3.000
 ANH  H162  C16  O15   111.23  3.000
 ANH  H161  C16  O15   105.93  3.000
 ANH  C26   C21  C22   118.76  3.000
 ANH  C26   C21  C30   119.67  3.000
 ANH  C22   C21  C30   121.57  3.000
 ANH  H22   C22  C23   119.38  3.000
 ANH  H22   C22  C21   120.21  3.000
 ANH  C23   C22  C21   120.40  3.000
 ANH  H23   C23  C24   119.75  3.000
 ANH  H23   C23  C22   119.94  3.000
 ANH  C24   C23  C22   120.31  3.000
 ANH  H24   C24  C25   120.97  3.000
 ANH  H24   C24  C23   118.92  3.000
 ANH  C25   C24  C23   120.11  3.000
 ANH  C27   C25  C26   119.01  3.000
 ANH  C27   C25  C24   122.09  3.000
 ANH  C26   C25  C24   118.90  3.000
 ANH  H26   C26  C25   118.70  3.000
 ANH  H26   C26  C21   119.79  3.000
 ANH  C25   C26  C21   121.50  3.000
 ANH  N29   C27  N28   125.88  3.000
 ANH  N29   C27  C25   118.56  3.000
 ANH  N28   C27  C25   115.52  3.000
 ANH  H282  N28  H281  113.32  3.000
 ANH  H282  N28  C27   118.62  3.000
 ANH  H281  N28  C27   117.09  3.000
 ANH  H29   N29  C27   111.31  3.000
 ANH  O20   C11  C10   121.48  3.000
 ANH  O20   C11  N12   122.83  3.000
 ANH  C10   C11  N12   115.64  3.000
 ANH  H102  C10  H101  105.97  3.000
 ANH  H102  C10  N9    109.87  3.000
 ANH  H101  C10  N9    107.84  3.000
 ANH  H102  C10  C11   112.39  3.000
 ANH  H101  C10  C11   107.48  3.000
 ANH  N9    C10  C11   112.91  3.000
 ANH  HN9   N9   S8    111.73  3.000
 ANH  HN9   N9   C10   113.14  3.000
 ANH  S8    N9   C10   118.24  3.000
 ANH  C7    C2   C3    118.43  3.000
 ANH  C7    C2   C1    120.35  3.000
 ANH  C3    C2   C1    121.21  3.000
 ANH  H3    C3   C4    119.15  3.000
 ANH  H3    C3   C2    119.61  3.000
 ANH  C4    C3   C2    121.24  3.000
 ANH  H4    C4   C5    121.15  3.000
 ANH  H4    C4   C3    119.75  3.000
 ANH  C5    C4   C3    119.10  3.000
 ANH  S8    C5   C6    119.67  3.000
 ANH  S8    C5   C4    119.37  3.000
 ANH  C6    C5   C4    120.88  3.000
 ANH  H6    C6   C7    119.65  3.000
 ANH  H6    C6   C5    121.18  3.000
 ANH  C7    C6   C5    119.17  3.000
 ANH  H7    C7   C6    119.01  3.000
 ANH  H7    C7   C2    119.82  3.000
 ANH  C6    C7   C2    121.17  3.000
 ANH  O19   S8   O18   120.20  3.000
 ANH  O19   S8   C5    107.79  3.000
 ANH  O18   S8   C5    108.95  3.000
 ANH  O19   S8   N9    106.48  3.000
 ANH  O18   S8   N9    105.53  3.000
 ANH  C5    S8   N9    107.21  3.000
 ANH  H13A  C1   H12A  106.26  3.000
 ANH  H13A  C1   H11   108.49  3.000
 ANH  H12A  C1   H11   107.84  3.000
 ANH  H13A  C1   C2    111.84  3.000
 ANH  H12A  C1   C2    110.55  3.000
 ANH  H11   C1   C2    111.62  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
 ANH  CONST_01  C24   C23  C22  C21    0.00   0.0  0
 ANH  CONST_02  C24   C25  C26  C21    0.00   0.0  0
 ANH  CONST_03  C25   C26  C21  C22    0.00   0.0  0
 ANH  CONST_04  C25   C24  C23  C22    0.00   0.0  0
 ANH  CONST_05  C26   C21  C22  C23    0.00   0.0  0
 ANH  CONST_06  C26   C25  C24  C23    0.00   0.0  0
 ANH  CONST_07  C5    C4   C3   C2     0.00   0.0  0
 ANH  CONST_08  C5    C6   C7   C2     0.00   0.0  0
 ANH  CONST_09  C6    C7   C2   C3     0.00   0.0  0
 ANH  CONST_10  C6    C5   C4   C3     0.00   0.0  0
 ANH  CONST_11  C7    C2   C3   C4     0.00   0.0  0
 ANH  CONST_12  C7    C6   C5   C4     0.00   0.0  0
 ANH  CONST_13  C23   C22  C21  C30  180.00   0.0  0
 ANH  CONST_14  C25   C26  C21  C30  180.00   0.0  0
 ANH  CONST_15  C27   C25  C26  C21  180.00   0.0  0
 ANH  CONST_16  C27   C25  C24  C23  180.00   0.0  0
 ANH  CONST_17  C4    C3   C2   C1   180.00   0.0  0
 ANH  CONST_18  C6    C7   C2   C1   180.00   0.0  0
 ANH  CONST_19  S8    C5   C4   C3   180.00   0.0  0
 ANH  CONST_20  S8    C5   C6   C7   180.00   0.0  0
 ANH  CONST_21  H23   C23  C22  C21  180.00   0.0  0
 ANH  CONST_22  H26   C26  C21  C22  180.00   0.0  0
 ANH  CONST_23  H24   C24  C23  C22  180.00   0.0  0
 ANH  CONST_24  H22   C22  C23  C24  180.00   0.0  0
 ANH  CONST_25  H4    C4   C3   C2   180.00   0.0  0
 ANH  CONST_26  H6    C6   C7   C2   180.00   0.0  0
 ANH  CONST_27  H7    C7   C2   C3   180.00   0.0  0
 ANH  CONST_28  H3    C3   C4   C5   180.00   0.0  0
 ANH  CONST_29  H281  N28  C27  C25  180.00   0.0  0
 ANH  CONST_31  H29   N29  C27  C25  180.00   0.0  0
 ANH  CONST_32  C10   C11  N12  C13  180.00   0.0  0
 ANH  CONST_33  O20   C11  N12  C13    0.00   0.0  0
 ANH  CONST_34  H12   N12  C11  C10    0.00   0.0  0
 ANH  Var_01    C22   C21  C30  C13   90.25  30.0  2
 ANH  Var_02    N28   C27  C25  C24   18.98  30.0  2
 ANH  Var_03    C4    C5   S8   N9    86.27  30.0  2
 ANH  Var_04    H11   C1   C2   C3    -8.54  30.0  2
 ANH  Var_05    C5    S8   N9   C10   57.33  30.0  3
 ANH  Var_06    N9    C10  C11  N12  152.66  30.0  3
 ANH  Var_07    S8    N9   C10  C11  -84.85  30.0  3
 ANH  Var_08    H161  C16  O15  C14  179.80  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
 ANH  chir_01  C13  N12  C30  C14  negativ

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
 ANH  plan-1  C30   0.020
 ANH  plan-1  C21   0.020
 ANH  plan-1  C22   0.020
 ANH  plan-1  C23   0.020
 ANH  plan-1  C24   0.020
 ANH  plan-1  C25   0.020
 ANH  plan-1  C26   0.020
 ANH  plan-1  C27   0.020
 ANH  plan-1  H22   0.020
 ANH  plan-1  H23   0.020
 ANH  plan-1  H24   0.020
 ANH  plan-1  H26   0.020
 ANH  plan-2  C2    0.020
 ANH  plan-2  C3    0.020
 ANH  plan-2  C4    0.020
 ANH  plan-2  C5    0.020
 ANH  plan-2  C6    0.020
 ANH  plan-2  C7    0.020
 ANH  plan-2  S8    0.020
 ANH  plan-2  H4    0.020
 ANH  plan-2  H6    0.020
 ANH  plan-2  H7    0.020
 ANH  plan-2  H3    0.020
 ANH  plan-2  C1    0.020
 ANH  plan-3  N12   0.020
 ANH  plan-3  C13   0.020
 ANH  plan-3  C11   0.020
 ANH  plan-3  C10   0.020
 ANH  plan-3  O20   0.020
 ANH  plan-3  H12   0.020
 ANH  plan-4  C25   0.020
 ANH  plan-4  C27   0.020
 ANH  plan-4  N28   0.020
 ANH  plan-4  N29   0.020
 ANH  plan-4  H281  0.020
 ANH  plan-4  H282  0.020
 ANH  plan-4  H29   0.020
 ANH  plan-5  C13   0.020
 ANH  plan-5  C14   0.020
 ANH  plan-5  O17   0.020
 ANH  plan-5  O15   0.020

