# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:46:30 2021
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)NCCO)cc1
#
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
 N7M  N7M  4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide  ligand  30  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N7M
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
 N7M  CAB  C  CR16  0  -0.318  -3.5379   3.7668  14.6458
 N7M  CAA  C  CR16  0  -0.206  -3.9439   2.6569  15.3544
 N7M  CAF  C  CR6   0  -0.230  -5.2657   2.5592  15.7772
 N7M  SAG  S  S     0   1.361  -5.7785   1.1386  16.6841
 N7M  OAH  O  OS    0  -0.669  -4.7255   0.7348  17.6055
 N7M  OAI  O  OS    0  -0.654  -7.1014   1.4115  17.2316
 N7M  NAJ  N  NC2   0  -0.887  -5.7970  -0.0116  15.4976
 N7M  CAE  C  CR16  0  -0.224  -6.1647   3.5798  15.5121
 N7M  CAD  C  CR16  0  -0.321  -5.7519   4.7020  14.8137
 N7M  CAC  C  CR6   0   0.371  -4.4364   4.8019  14.3552
 N7M  NAK  N  NH1   0  -0.767  -3.9507   5.9088  13.6769
 N7M  CAL  C  C     0   0.687  -4.5833   6.7995  12.8272
 N7M  OAP  O  O     0  -0.515  -4.0220   7.8395  12.5181
 N7M  NAM  N  NH1   0  -0.659  -5.8064   6.4495  12.3788
 N7M  CAN  C  CH2   0  -0.320  -6.5538   7.2807  11.4639
 N7M  CAO  C  CH2   0  -0.146  -6.1616   7.0383  10.0137
 N7M  OAQ  O  OH1   0  -0.672  -6.9716   7.8633   9.2080
 N7M  H1   H  HCR6  0   0.285  -2.5123   3.8374  14.3063
 N7M  H2   H  HCR6  0   0.288  -3.2308   1.8702  15.5620
 N7M  H3   H  HNC2  0   0.418  -5.7990  -0.9490  15.8895
 N7M  H4   H  HNC2  0   0.415  -6.5751   0.1014  14.8560
 N7M  H5   H  HCR6  0   0.286  -7.1869   3.5244  15.8595
 N7M  H6   H  HCR6  0   0.296  -6.4586   5.5055  14.6628
 N7M  H7   H  HNH1  0   0.413  -2.9584   6.0753  13.7558
 N7M  H8   H  HNH1  0   0.410  -6.1120   5.4943  12.4740
 N7M  H9   H  HCH2  0   0.251  -6.4061   8.3284  11.7261
 N7M  H10  H  HCH2  0   0.254  -7.6123   7.0569  11.6027
 N7M  H11  H  HCH2  0   0.197  -6.3017   5.9752   9.7790
 N7M  H12  H  HCH2  0   0.200  -5.0956   7.2607   9.8850
 N7M  H13  H  HOH1  0   0.457  -6.7473   7.6998   8.2879

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
 N7M  OAQ  CAO  single    1.409  0.020  1.409
 N7M  CAO  CAN  single    1.522  0.020  1.522
 N7M  CAN  NAM  single    1.445  0.020  1.445
 N7M  OAP  CAL  double    1.222  0.020  1.222
 N7M  NAM  CAL  single    1.349  0.020  1.349
 N7M  CAL  NAK  single    1.384  0.020  1.384
 N7M  NAK  CAC  single    1.386  0.020  1.386
 N7M  CAC  CAD  aromatic  1.397  0.020  1.397
 N7M  CAC  CAB  aromatic  1.401  0.020  1.401
 N7M  CAD  CAE  aromatic  1.385  0.020  1.385
 N7M  CAB  CAA  aromatic  1.378  0.020  1.378
 N7M  CAE  CAF  aromatic  1.386  0.020  1.386
 N7M  CAA  CAF  aromatic  1.391  0.020  1.391
 N7M  CAF  SAG  single    1.762  0.020  1.762
 N7M  NAJ  SAG  single    1.653  0.020  1.653
 N7M  OAI  SAG  double    1.457  0.020  1.457
 N7M  SAG  OAH  double    1.456  0.020  1.456
 N7M  CAB  H1   single    0.930  0.020  1.080
 N7M  CAA  H2   single    0.930  0.020  1.080
 N7M  NAJ  H3   single    0.890  0.020  1.040
 N7M  NAJ  H4   single    0.890  0.020  1.040
 N7M  CAE  H5   single    0.930  0.020  1.080
 N7M  CAD  H6   single    0.930  0.020  1.080
 N7M  NAK  H7   single    0.860  0.020  1.020
 N7M  NAM  H8   single    0.860  0.020  1.020
 N7M  CAN  H9   single    0.970  0.020  1.090
 N7M  CAN  H10  single    0.970  0.020  1.090
 N7M  CAO  H11  single    0.970  0.020  1.090
 N7M  CAO  H12  single    0.970  0.020  1.090
 N7M  OAQ  H13  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
 N7M  H1   CAB  CAC  119.62  3.000
 N7M  H1   CAB  CAA  119.53  3.000
 N7M  CAC  CAB  CAA  120.84  3.000
 N7M  H2   CAA  CAF  121.12  3.000
 N7M  H2   CAA  CAB  119.35  3.000
 N7M  CAF  CAA  CAB  119.53  3.000
 N7M  CAE  CAF  SAG  120.24  3.000
 N7M  SAG  CAF  CAA  119.32  3.000
 N7M  CAE  CAF  CAA  120.44  3.000
 N7M  NAJ  SAG  OAI  112.94  3.000
 N7M  OAI  SAG  OAH  118.07  3.000
 N7M  NAJ  SAG  OAH  105.62  3.000
 N7M  OAH  SAG  CAF  109.81  3.000
 N7M  OAI  SAG  CAF  107.85  3.000
 N7M  NAJ  SAG  CAF  101.24  3.000
 N7M  H4   NAJ  H3   110.18  3.000
 N7M  H4   NAJ  SAG  112.64  3.000
 N7M  H3   NAJ  SAG  111.43  3.000
 N7M  H5   CAE  CAD  119.04  3.000
 N7M  H5   CAE  CAF  120.95  3.000
 N7M  CAD  CAE  CAF  120.00  3.000
 N7M  H6   CAD  CAC  121.12  3.000
 N7M  H6   CAD  CAE  118.56  3.000
 N7M  CAC  CAD  CAE  120.28  3.000
 N7M  NAK  CAC  CAD  123.22  3.000
 N7M  CAD  CAC  CAB  118.88  3.000
 N7M  NAK  CAC  CAB  117.83  3.000
 N7M  H7   NAK  CAL  113.03  3.000
 N7M  H7   NAK  CAC  115.98  3.000
 N7M  CAL  NAK  CAC  130.86  3.000
 N7M  NAM  CAL  OAP  123.61  3.000
 N7M  NAM  CAL  NAK  116.84  3.000
 N7M  OAP  CAL  NAK  119.55  3.000
 N7M  H8   NAM  CAN  116.65  3.000
 N7M  H8   NAM  CAL  119.32  3.000
 N7M  CAN  NAM  CAL  122.03  3.000
 N7M  H10  CAN  H9   107.34  3.000
 N7M  H10  CAN  CAO  109.80  3.000
 N7M  H9   CAN  CAO  110.33  3.000
 N7M  H10  CAN  NAM  107.66  3.000
 N7M  H9   CAN  NAM  109.31  3.000
 N7M  CAO  CAN  NAM  112.24  3.000
 N7M  H12  CAO  H11  107.18  3.000
 N7M  H12  CAO  OAQ  111.89  3.000
 N7M  H11  CAO  OAQ  111.80  3.000
 N7M  H12  CAO  CAN  109.28  3.000
 N7M  H11  CAO  CAN  108.98  3.000
 N7M  OAQ  CAO  CAN  107.67  3.000
 N7M  H13  OAQ  CAO  108.28  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
 N7M  CONST_01  CAE  CAD  CAC  CAB    0.00   0.0  0
 N7M  CONST_02  CAE  CAF  CAA  CAB    0.00   0.0  0
 N7M  CONST_03  CAD  CAC  CAB  CAA    0.00   0.0  0
 N7M  CONST_04  CAD  CAE  CAF  CAA    0.00   0.0  0
 N7M  CONST_05  CAC  CAD  CAE  CAF    0.00   0.0  0
 N7M  CONST_06  CAC  CAB  CAA  CAF    0.00   0.0  0
 N7M  CONST_07  SAG  CAF  CAA  CAB  180.00   0.0  0
 N7M  CONST_08  NAK  CAC  CAB  CAA  180.00   0.0  0
 N7M  CONST_09  CAD  CAE  CAF  SAG  180.00   0.0  0
 N7M  CONST_10  NAK  CAC  CAD  CAE  180.00   0.0  0
 N7M  CONST_11  H6   CAD  CAC  CAB  180.00   0.0  0
 N7M  CONST_12  H5   CAE  CAF  CAA  180.00   0.0  0
 N7M  CONST_13  H1   CAB  CAA  CAF  180.00   0.0  0
 N7M  CONST_14  H2   CAA  CAF  CAE  180.00   0.0  0
 N7M  CONST_18  OAP  CAL  NAK  CAC  180.00   0.0  0
 N7M  CONST_19  NAM  CAL  NAK  CAC    0.00   0.0  0
 N7M  CONST_20  CAN  NAM  CAL  OAP    0.00   0.0  0
 N7M  CONST_21  CAN  NAM  CAL  NAK  180.00   0.0  0
 N7M  Var_01    NAJ  SAG  CAF  CAA  -72.71  30.0  2
 N7M  Var_02    H3   NAJ  SAG  CAF  162.74  30.0  3
 N7M  Var_03    CAO  CAN  NAM  CAL   84.42  30.0  1
 N7M  Var_04    OAQ  CAO  CAN  NAM  178.27  30.0  2

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
 N7M  plan-1  CAB  0.020
 N7M  plan-1  CAA  0.020
 N7M  plan-1  CAF  0.020
 N7M  plan-1  SAG  0.020
 N7M  plan-1  CAE  0.020
 N7M  plan-1  CAD  0.020
 N7M  plan-1  CAC  0.020
 N7M  plan-1  NAK  0.020
 N7M  plan-1  H1   0.020
 N7M  plan-1  H2   0.020
 N7M  plan-1  H5   0.020
 N7M  plan-1  H6   0.020
 N7M  plan-2  CAC  0.020
 N7M  plan-2  NAK  0.020
 N7M  plan-2  CAL  0.020
 N7M  plan-2  OAP  0.020
 N7M  plan-2  NAM  0.020
 N7M  plan-2  CAN  0.020
 N7M  plan-2  H7   0.020
 N7M  plan-2  H8   0.020

