# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 03:11:40 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O)OCCCO)c2c1
#
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
 367  367  '3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate'  ligand  51  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_367
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
 367  C01   C  CR66  0   0.106   1.0147  -0.6350   0.7741
 367  C02   C  CR6   0   0.313   1.6923  -0.9971  -0.4277
 367  C03   C  CR16  0  -0.295   1.5338  -2.2498  -0.9607
 367  C04   C  CR16  0  -0.260   0.6969  -3.1918  -0.3311
 367  C05   C  CR16  0  -0.318   0.0066  -2.8675   0.8020
 367  C06   C  CR66  0   0.094   0.1446  -1.5827   1.3739
 367  C10   C  CR16  0  -0.343   1.1792   0.6214   1.3946
 367  C11   C  CR6   0   0.058   0.4890   0.9572   2.5318
 367  C13   C  CR16  0  -0.299  -0.5540  -1.2177   2.5460
 367  C14   C  CR16  0  -0.291  -0.3968   0.0180   3.1075
 367  C17   C  C     0   0.358   0.7133   2.2932   3.1517
 367  N18   N  N     0  -0.653   1.8390   2.8730   2.9690
 367  N19   N  NH2   0  -0.824  -0.3132   2.7554   3.9191
 367  N20   N  NH1   0  -0.753   2.4946  -0.0219  -1.0467
 367  C21   C  C     0   0.510   3.7273  -0.2119  -1.5790
 367  O22   O  O     0  -0.443   4.2749  -1.2913  -1.6853
 367  C27   C  CR6   0  -0.032   4.3893   1.0485  -2.0374
 367  C28   C  CR16  0  -0.248   5.1387   1.0381  -3.2130
 367  C29   C  CR16  0  -0.230   5.7657   2.1908  -3.6533
 367  C30   C  CR16  0  -0.240   5.6767   3.3658  -2.9166
 367  C31   C  CR6   0  -0.177   4.9563   3.3541  -1.7349
 367  C32   C  CR16  0  -0.263   4.3125   2.2100  -1.2844
 367  S36   S  S     0   1.475   4.8674   4.8002  -0.7268
 367  O38   O  OC2   0  -0.587   3.2948   5.0711  -0.8021
 367  O42   O  OS    0  -0.635   5.2260   4.4581   0.6356
 367  O43   O  OS    0  -0.623   5.5478   5.8909  -1.3896
 367  C44   C  CH2   0  -0.184   2.5495   5.3392   0.4137
 367  C45   C  CH2   0  -0.511   1.1214   5.6198   0.0018
 367  C46   C  CH2   0  -0.155   0.2677   5.9316   1.2269
 367  O47   O  OH1   0  -0.663  -1.0833   6.1580   0.9038
 367  H03   H  HCR6  0   0.275   2.0296  -2.5203  -1.8809
 367  H04   H  HCR6  0   0.267   0.5924  -4.1749  -0.7701
 367  H05   H  HCR6  0   0.262  -0.6518  -3.5863   1.2733
 367  H10   H  HCR6  0   0.235   1.8683   1.3496   0.9904
 367  H13   H  HCR6  0   0.264  -1.2180  -1.9396   3.0050
 367  H14   H  HCR6  0   0.263  -0.9324   0.2582   4.0164
 367  H18   H  H     0   0.324   1.8622   3.7819   3.4236
 367  H191  H  HNH2  0   0.395  -0.2555   3.7004   4.2641
 367  H192  H  HNH2  0   0.400  -1.2511   2.4490   3.7193
 367  H20   H  HNH1  0   0.416   2.0930   0.8987  -1.1365
 367  H28   H  HCR6  0   0.283   5.2176   0.1277  -3.7921
 367  H29   H  HCR6  0   0.285   6.3307   2.1800  -4.5748
 367  H30   H  HCR6  0   0.296   6.1693   4.2635  -3.2632
 367  H32   H  HCR6  0   0.293   3.7845   2.2162  -0.3380
 367  H441  H  HCH2  0   0.251   2.6015   4.4697   1.0734
 367  H442  H  HCH2  0   0.251   2.9809   6.1993   0.9291
 367  H451  H  HCH2  0   0.244   0.7054   4.7541  -0.5197
 367  H452  H  HCH2  0   0.247   1.0962   6.4691  -0.6867
 367  H461  H  HCH2  0   0.210   0.2849   5.0799   1.9095
 367  H462  H  HCH2  0   0.204   0.7003   6.7816   1.7700
 367  H47   H  HOH1  0   0.449  -1.1361   6.9653   0.3831

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
 367  C01  C02   aromatic  1.426  0.020  1.426
 367  C01  C06   aromatic  1.419  0.020  1.419
 367  C01  C10   aromatic  1.411  0.020  1.411
 367  C02  C03   aromatic  1.371  0.020  1.371
 367  C02  N20   single    1.406  0.020  1.406
 367  C03  C04   aromatic  1.409  0.020  1.409
 367  C03  H03   single    0.930  0.020  1.080
 367  C04  C05   aromatic  1.366  0.020  1.366
 367  C04  H04   single    0.930  0.020  1.080
 367  C05  C06   aromatic  1.413  0.020  1.413
 367  C05  H05   single    0.930  0.020  1.080
 367  C06  C13   aromatic  1.413  0.020  1.413
 367  C10  C11   aromatic  1.372  0.020  1.372
 367  C10  H10   single    0.930  0.020  1.080
 367  C11  C14   aromatic  1.414  0.020  1.414
 367  C11  C17   single    1.490  0.020  1.490
 367  C13  C14   aromatic  1.366  0.020  1.366
 367  C13  H13   single    0.930  0.020  1.080
 367  C14  H14   single    0.930  0.020  1.080
 367  C17  N18   double    1.279  0.020  1.279
 367  C17  N19   single    1.362  0.020  1.362
 367  N18  H18   single    0.890  0.020  1.040
 367  N19  H191  single    0.890  0.020  1.040
 367  N19  H192  single    0.890  0.020  1.040
 367  N20  C21   single    1.356  0.020  1.356
 367  N20  H20   single    0.860  0.020  1.020
 367  C21  O22   double    1.215  0.020  1.215
 367  C21  C27   single    1.496  0.020  1.496
 367  C27  C28   aromatic  1.394  0.020  1.394
 367  C27  C32   aromatic  1.386  0.020  1.386
 367  C28  C29   aromatic  1.384  0.020  1.384
 367  C28  H28   single    0.930  0.020  1.080
 367  C29  C30   aromatic  1.390  0.020  1.390
 367  C29  H29   single    0.930  0.020  1.080
 367  C30  C31   aromatic  1.384  0.020  1.384
 367  C30  H30   single    0.930  0.020  1.080
 367  C31  C32   aromatic  1.388  0.020  1.388
 367  C31  S36   single    1.765  0.020  1.765
 367  C32  H32   single    0.930  0.020  1.080
 367  S36  O38   single    1.598  0.020  1.598
 367  S36  O42   deloc     1.450  0.020  1.450
 367  S36  O43   deloc     1.446  0.020  1.446
 367  O38  C44   single    1.451  0.020  1.451
 367  C44  C45   single    1.513  0.020  1.513
 367  C44  H441  single    0.970  0.020  1.090
 367  C44  H442  single    0.970  0.020  1.090
 367  C45  C46   single    1.525  0.020  1.525
 367  C45  H451  single    0.970  0.020  1.090
 367  C45  H452  single    0.970  0.020  1.090
 367  C46  O47   single    1.407  0.020  1.407
 367  C46  H461  single    0.970  0.020  1.090
 367  C46  H462  single    0.970  0.020  1.090
 367  O47  H47   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
 367  C10   C01  C06   118.69  3.000
 367  C10   C01  C02   122.76  3.000
 367  C06   C01  C02   118.54  3.000
 367  N20   C02  C03   121.91  3.000
 367  N20   C02  C01   117.77  3.000
 367  C03   C02  C01   120.31  3.000
 367  H03   C03  C04   119.09  3.000
 367  H03   C03  C02   120.49  3.000
 367  C04   C03  C02   120.40  3.000
 367  H04   C04  C05   120.24  3.000
 367  H04   C04  C03   118.93  3.000
 367  C05   C04  C03   120.81  3.000
 367  H05   C05  C06   119.13  3.000
 367  H05   C05  C04   120.72  3.000
 367  C06   C05  C04   120.15  3.000
 367  C13   C06  C05   121.50  3.000
 367  C13   C06  C01   118.77  3.000
 367  C05   C06  C01   119.72  3.000
 367  H10   C10  C11   117.76  3.000
 367  H10   C10  C01   120.65  3.000
 367  C11   C10  C01   121.59  3.000
 367  C17   C11  C14   121.38  3.000
 367  C17   C11  C10   119.25  3.000
 367  C14   C11  C10   119.36  3.000
 367  H13   C13  C14   119.95  3.000
 367  H13   C13  C06   118.86  3.000
 367  C14   C13  C06   121.18  3.000
 367  H14   C14  C13   119.28  3.000
 367  H14   C14  C11   120.32  3.000
 367  C13   C14  C11   120.37  3.000
 367  N19   C17  N18   126.13  3.000
 367  N19   C17  C11   115.16  3.000
 367  N18   C17  C11   118.65  3.000
 367  H18   N18  C17   111.19  3.000
 367  H192  N19  H191  114.00  3.000
 367  H192  N19  C17   119.14  3.000
 367  H191  N19  C17   117.89  3.000
 367  H20   N20  C21   117.06  3.000
 367  H20   N20  C02   116.43  3.000
 367  C21   N20  C02   126.45  3.000
 367  C27   C21  O22   121.49  3.000
 367  C27   C21  N20   113.86  3.000
 367  O22   C21  N20   124.65  3.000
 367  C32   C27  C28   119.60  3.000
 367  C32   C27  C21   121.00  3.000
 367  C28   C27  C21   119.34  3.000
 367  H28   C28  C29   119.83  3.000
 367  H28   C28  C27   119.79  3.000
 367  C29   C28  C27   120.37  3.000
 367  H29   C29  C30   119.59  3.000
 367  H29   C29  C28   119.98  3.000
 367  C30   C29  C28   120.43  3.000
 367  H30   C30  C31   121.20  3.000
 367  H30   C30  C29   120.19  3.000
 367  C31   C30  C29   118.61  3.000
 367  S36   C31  C32   117.82  3.000
 367  S36   C31  C30   120.46  3.000
 367  C32   C31  C30   121.70  3.000
 367  H32   C32  C31   120.31  3.000
 367  H32   C32  C27   120.41  3.000
 367  C31   C32  C27   119.25  3.000
 367  O43   S36  O42   119.49  3.000
 367  O43   S36  O38   108.28  3.000
 367  O42   S36  O38   109.13  3.000
 367  O43   S36  C31   109.42  3.000
 367  O42   S36  C31   109.33  3.000
 367  O38   S36  C31    99.30  3.000
 367  C44   O38  S36   119.83  3.000
 367  H442  C44  H441  108.85  3.000
 367  H442  C44  C45   110.83  3.000
 367  H441  C44  C45   110.91  3.000
 367  H442  C44  O38   109.77  3.000
 367  H441  C44  O38   109.54  3.000
 367  C45   C44  O38   106.92  3.000
 367  H452  C45  H451  107.82  3.000
 367  H452  C45  C46   109.51  3.000
 367  H451  C45  C46   109.40  3.000
 367  H452  C45  C44   109.71  3.000
 367  H451  C45  C44   110.02  3.000
 367  C46   C45  C44   110.34  3.000
 367  H462  C46  H461  106.77  3.000
 367  H462  C46  O47   111.55  3.000
 367  H461  C46  O47   106.51  3.000
 367  H462  C46  C45   109.58  3.000
 367  H461  C46  C45   109.51  3.000
 367  O47   C46  C45   112.69  3.000
 367  H47   O47  C46   108.18  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
 367  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 367  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 367  CONST_03  C14   C13  C06  C01     0.00   0.0  0
 367  CONST_04  C14   C11  C10  C01     0.00   0.0  0
 367  CONST_05  C05   C06  C01  C02     0.00   0.0  0
 367  CONST_06  C13   C06  C01  C02   180.00   0.0  0
 367  CONST_07  C11   C10  C01  C02   180.00   0.0  0
 367  CONST_08  C05   C04  C03  C02     0.00   0.0  0
 367  CONST_09  C06   C01  C02  C03     0.00   0.0  0
 367  CONST_10  C10   C01  C02  C03   180.00   0.0  0
 367  CONST_11  C06   C05  C04  C03     0.00   0.0  0
 367  CONST_12  C13   C06  C05  C04   180.00   0.0  0
 367  CONST_13  C10   C01  C06  C05   180.00   0.0  0
 367  CONST_14  C14   C13  C06  C05   180.00   0.0  0
 367  CONST_15  C11   C10  C01  C06     0.00   0.0  0
 367  CONST_16  C11   C14  C13  C06     0.00   0.0  0
 367  CONST_17  C13   C06  C01  C10     0.00   0.0  0
 367  CONST_18  C13   C14  C11  C10     0.00   0.0  0
 367  CONST_19  C30   C29  C28  C27     0.00   0.0  0
 367  CONST_20  C30   C31  C32  C27     0.00   0.0  0
 367  CONST_21  C31   C32  C27  C28     0.00   0.0  0
 367  CONST_22  C31   C30  C29  C28     0.00   0.0  0
 367  CONST_23  C32   C27  C28  C29     0.00   0.0  0
 367  CONST_24  C32   C31  C30  C29     0.00   0.0  0
 367  CONST_25  C17   C11  C10  C01   180.00   0.0  0
 367  CONST_26  N20   C02  C03  C04   180.00   0.0  0
 367  CONST_27  N20   C02  C01  C06   180.00   0.0  0
 367  CONST_28  N20   C02  C01  C10     0.00   0.0  0
 367  CONST_29  C17   C11  C14  C13   180.00   0.0  0
 367  CONST_30  C29   C28  C27  C21   180.00   0.0  0
 367  CONST_31  C31   C32  C27  C21   180.00   0.0  0
 367  CONST_32  S36   C31  C32  C27   180.00   0.0  0
 367  CONST_33  S36   C31  C30  C29   180.00   0.0  0
 367  CONST_34  H03   C03  C02  C01   180.00   0.0  0
 367  CONST_35  H05   C05  C06  C01   180.00   0.0  0
 367  CONST_36  H13   C13  C06  C01   180.00   0.0  0
 367  CONST_37  H10   C10  C01  C02     0.00   0.0  0
 367  CONST_38  H04   C04  C03  C02   180.00   0.0  0
 367  CONST_39  H14   C14  C13  C06   180.00   0.0  0
 367  CONST_40  H29   C29  C28  C27   180.00   0.0  0
 367  CONST_41  H32   C32  C27  C28   180.00   0.0  0
 367  CONST_42  H30   C30  C29  C28   180.00   0.0  0
 367  CONST_43  H28   C28  C29  C30   180.00   0.0  0
 367  CONST_44  C27   C21  N20  C02   180.00   0.0  0
 367  CONST_48  O22   C21  N20  C02     0.00   0.0  0
 367  CONST_49  H18   N18  C17  C11   180.00   0.0  0
 367  CONST_50  H191  N19  C17  C11   180.00   0.0  0
 367  Var_01    N18   C17  C11  C10   -26.64  30.0  2
 367  Var_02    C28   C27  C21  N20  -141.33  30.0  2
 367  Var_03    O38   S36  C31  C30   117.20  30.0  2
 367  Var_04    C45   C44  O38  S36   177.17  30.0  3
 367  Var_05    C46   C45  C44  O38  -179.26  30.0  3
 367  Var_06    O47   C46  C45  C44  -178.05  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
 367  plan-1  C21   0.020
 367  plan-1  C27   0.020
 367  plan-1  C28   0.020
 367  plan-1  C29   0.020
 367  plan-1  C30   0.020
 367  plan-1  C31   0.020
 367  plan-1  C32   0.020
 367  plan-1  S36   0.020
 367  plan-1  H28   0.020
 367  plan-1  H29   0.020
 367  plan-1  H30   0.020
 367  plan-1  H32   0.020
 367  plan-2  C01   0.020
 367  plan-2  C02   0.020
 367  plan-2  C03   0.020
 367  plan-2  C04   0.020
 367  plan-2  C05   0.020
 367  plan-2  C06   0.020
 367  plan-2  C10   0.020
 367  plan-2  C11   0.020
 367  plan-2  C13   0.020
 367  plan-2  C14   0.020
 367  plan-2  C17   0.020
 367  plan-2  N20   0.020
 367  plan-2  H03   0.020
 367  plan-2  H04   0.020
 367  plan-2  H05   0.020
 367  plan-2  H10   0.020
 367  plan-2  H13   0.020
 367  plan-2  H14   0.020
 367  plan-3  C02   0.020
 367  plan-3  N20   0.020
 367  plan-3  C21   0.020
 367  plan-3  O22   0.020
 367  plan-3  C27   0.020
 367  plan-3  H20   0.020
 367  plan-4  C11   0.020
 367  plan-4  C17   0.020
 367  plan-4  N18   0.020
 367  plan-4  N19   0.020
 367  plan-4  H18   0.020
 367  plan-4  H191  0.020
 367  plan-4  H192  0.020

