# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 00:34:28 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(NC(=O)NCCCCO)c1
#
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
 N7D  N7D  3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide  ligand  36  19  .  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_N7D
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
 N7D  OAR  O  OH1   0  -0.673  -0.7909   6.3457   8.5296
 N7D  CAQ  C  CH2   0  -0.161   0.5081   6.2528   9.0746
 N7D  CAP  C  CH2   0  -0.469   0.8321   4.7952   9.3438
 N7D  CAO  C  CH2   0  -0.432  -0.0925   4.1017  10.3410
 N7D  CAN  C  CH2   0  -0.281   0.0110   4.6727  11.7518
 N7D  NAM  N  NH1   0  -0.677  -0.7714   3.9408  12.7238
 N7D  CAL  C  C     0   0.730  -2.0830   4.1879  12.9308
 N7D  OAS  O  O     0  -0.516  -2.6876   5.1067  12.3993
 N7D  NAK  N  NH1   0  -0.789  -2.6723   3.3107  13.8193
 N7D  CAC  C  CR6   0   0.395  -3.9709   3.3676  14.3098
 N7D  CAD  C  CR16  0  -0.321  -4.2125   2.7870  15.5544
 N7D  CAB  C  CR16  0  -0.289  -5.0453   3.9306  13.6114
 N7D  CAA  C  CR16  0  -0.238  -6.3162   3.9194  14.1618
 N7D  CAF  C  CR16  0  -0.262  -6.5658   3.3473  15.4012
 N7D  CAE  C  CR6   0  -0.192  -5.4969   2.7791  16.0738
 N7D  SAG  S  S     0   1.362  -5.7554   2.0327  17.6601
 N7D  OAH  O  OS    0  -0.666  -4.5834   2.2508  18.4960
 N7D  OAI  O  OS    0  -0.650  -7.0514   2.4769  18.1543
 N7D  NAJ  N  NC2   0  -0.888  -5.7351   0.4286  17.2671
 N7D  H1   H  HOH1  0   0.452  -1.0211   7.2760   8.4597
 N7D  H2   H  HCH2  0   0.202   1.2598   6.6592   8.3851
 N7D  H3   H  HCH2  0   0.194   0.5932   6.8341  10.0015
 N7D  H4   H  HCH2  0   0.233   0.8168   4.2465   8.3978
 N7D  H5   H  HCH2  0   0.224   1.8644   4.7440   9.7035
 N7D  H6   H  HCH2  0   0.228  -1.1292   4.1610  10.0024
 N7D  H7   H  HCH2  0   0.226   0.1643   3.0395  10.3763
 N7D  H8   H  HCH2  0   0.242   1.0497   4.6471  12.0872
 N7D  H9   H  HCH2  0   0.242  -0.2984   5.7171  11.7728
 N7D  H10  H  HNH1  0   0.397  -0.3569   3.1071  13.1075
 N7D  H11  H  HNH1  0   0.410  -2.0585   2.6809  14.3134
 N7D  H12  H  HCR6  0   0.293  -3.3923   2.3474  16.1094
 N7D  H13  H  HCR6  0   0.284  -4.8962   4.3708  12.6393
 N7D  H14  H  HCR6  0   0.273  -7.1323   4.3618  13.6064
 N7D  H15  H  HCR6  0   0.280  -7.5635   3.3449  15.8158
 N7D  H16  H  HNC2  0   0.420  -5.5437  -0.1500  18.0800
 N7D  H17  H  HNC2  0   0.416  -6.5903   0.1237  16.8134

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
 N7D  OAR  CAQ  single    1.412  0.020  1.412
 N7D  CAQ  CAP  single    1.517  0.020  1.517
 N7D  CAP  CAO  single    1.527  0.020  1.527
 N7D  CAO  CAN  single    1.525  0.020  1.525
 N7D  CAN  NAM  single    1.447  0.020  1.447
 N7D  OAS  CAL  double    1.222  0.020  1.222
 N7D  NAM  CAL  single    1.351  0.020  1.351
 N7D  CAL  NAK  single    1.381  0.020  1.381
 N7D  NAK  CAC  single    1.389  0.020  1.389
 N7D  CAB  CAC  aromatic  1.400  0.020  1.400
 N7D  CAB  CAA  aromatic  1.385  0.020  1.385
 N7D  CAC  CAD  aromatic  1.394  0.020  1.394
 N7D  CAA  CAF  aromatic  1.388  0.020  1.388
 N7D  CAD  CAE  aromatic  1.385  0.020  1.385
 N7D  CAF  CAE  aromatic  1.385  0.020  1.385
 N7D  CAE  SAG  single    1.772  0.020  1.772
 N7D  NAJ  SAG  single    1.652  0.020  1.652
 N7D  OAI  SAG  double    1.456  0.020  1.456
 N7D  SAG  OAH  double    1.456  0.020  1.456
 N7D  OAR  H1   single    0.850  0.020  0.980
 N7D  CAQ  H2   single    0.970  0.020  1.090
 N7D  CAQ  H3   single    0.970  0.020  1.090
 N7D  CAP  H4   single    0.970  0.020  1.090
 N7D  CAP  H5   single    0.970  0.020  1.090
 N7D  CAO  H6   single    0.970  0.020  1.090
 N7D  CAO  H7   single    0.970  0.020  1.090
 N7D  CAN  H8   single    0.970  0.020  1.090
 N7D  CAN  H9   single    0.970  0.020  1.090
 N7D  NAM  H10  single    0.860  0.020  1.020
 N7D  NAK  H11  single    0.860  0.020  1.020
 N7D  CAD  H12  single    0.930  0.020  1.080
 N7D  CAB  H13  single    0.930  0.020  1.080
 N7D  CAA  H14  single    0.930  0.020  1.080
 N7D  CAF  H15  single    0.930  0.020  1.080
 N7D  NAJ  H16  single    0.890  0.020  1.040
 N7D  NAJ  H17  single    0.890  0.020  1.040

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
 N7D  H1   OAR  CAQ  108.19  3.000
 N7D  H3   CAQ  H2   106.33  3.000
 N7D  H3   CAQ  CAP  110.03  3.000
 N7D  H2   CAQ  CAP  108.71  3.000
 N7D  H3   CAQ  OAR  111.26  3.000
 N7D  H2   CAQ  OAR  111.29  3.000
 N7D  CAP  CAQ  OAR  109.16  3.000
 N7D  H5   CAP  H4   105.90  3.000
 N7D  H5   CAP  CAO  109.60  3.000
 N7D  H4   CAP  CAO  109.18  3.000
 N7D  H5   CAP  CAQ  107.74  3.000
 N7D  H4   CAP  CAQ  109.00  3.000
 N7D  CAO  CAP  CAQ  115.02  3.000
 N7D  H7   CAO  H6   106.60  3.000
 N7D  H7   CAO  CAN  108.53  3.000
 N7D  H6   CAO  CAN  109.32  3.000
 N7D  H7   CAO  CAP  108.67  3.000
 N7D  H6   CAO  CAP  110.35  3.000
 N7D  CAN  CAO  CAP  113.14  3.000
 N7D  H9   CAN  H8   106.66  3.000
 N7D  H9   CAN  NAM  108.57  3.000
 N7D  H8   CAN  NAM  107.23  3.000
 N7D  H9   CAN  CAO  110.94  3.000
 N7D  H8   CAN  CAO  109.87  3.000
 N7D  NAM  CAN  CAO  113.28  3.000
 N7D  H10  NAM  CAL  119.52  3.000
 N7D  H10  NAM  CAN  116.89  3.000
 N7D  CAL  NAM  CAN  122.39  3.000
 N7D  NAK  CAL  OAS  123.14  3.000
 N7D  NAK  CAL  NAM  113.39  3.000
 N7D  OAS  CAL  NAM  123.47  3.000
 N7D  H11  NAK  CAC  114.92  3.000
 N7D  H11  NAK  CAL  116.88  3.000
 N7D  CAC  NAK  CAL  126.88  3.000
 N7D  CAB  CAC  CAD  118.67  3.000
 N7D  CAD  CAC  NAK  117.39  3.000
 N7D  CAB  CAC  NAK  123.91  3.000
 N7D  H12  CAD  CAE  120.49  3.000
 N7D  H12  CAD  CAC  119.67  3.000
 N7D  CAE  CAD  CAC  119.84  3.000
 N7D  H13  CAB  CAA  119.26  3.000
 N7D  H13  CAB  CAC  120.55  3.000
 N7D  CAA  CAB  CAC  120.19  3.000
 N7D  H14  CAA  CAF  119.44  3.000
 N7D  H14  CAA  CAB  119.01  3.000
 N7D  CAF  CAA  CAB  121.56  3.000
 N7D  H15  CAF  CAE  121.70  3.000
 N7D  H15  CAF  CAA  120.64  3.000
 N7D  CAE  CAF  CAA  117.65  3.000
 N7D  SAG  CAE  CAF  119.67  3.000
 N7D  SAG  CAE  CAD  118.24  3.000
 N7D  CAF  CAE  CAD  122.08  3.000
 N7D  NAJ  SAG  OAI  112.82  3.000
 N7D  OAI  SAG  OAH  118.42  3.000
 N7D  NAJ  SAG  OAH  105.80  3.000
 N7D  OAH  SAG  CAE  109.48  3.000
 N7D  OAI  SAG  CAE  107.76  3.000
 N7D  NAJ  SAG  CAE  101.20  3.000
 N7D  H17  NAJ  H16  110.20  3.000
 N7D  H17  NAJ  SAG  112.82  3.000
 N7D  H16  NAJ  SAG  111.40  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
 N7D  CONST_01  CAF  CAA  CAB  CAC     0.00   0.0  0
 N7D  CONST_02  CAF  CAE  CAD  CAC     0.00   0.0  0
 N7D  CONST_03  CAA  CAB  CAC  CAD     0.00   0.0  0
 N7D  CONST_04  CAA  CAF  CAE  CAD     0.00   0.0  0
 N7D  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 N7D  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 N7D  CONST_07  CAA  CAB  CAC  NAK   180.00   0.0  0
 N7D  CONST_08  CAE  CAD  CAC  NAK   180.00   0.0  0
 N7D  CONST_09  SAG  CAE  CAD  CAC   180.00   0.0  0
 N7D  CONST_10  SAG  CAE  CAF  CAA   180.00   0.0  0
 N7D  CONST_11  H14  CAA  CAB  CAC   180.00   0.0  0
 N7D  CONST_12  H13  CAB  CAC  CAD   180.00   0.0  0
 N7D  CONST_13  H15  CAF  CAE  CAD   180.00   0.0  0
 N7D  CONST_14  H12  CAD  CAC  CAB   180.00   0.0  0
 N7D  CONST_17  H11  NAK  CAC  CAD     0.00   0.0  0
 N7D  CONST_18  CAC  NAK  CAL  OAS     0.00   0.0  0
 N7D  CONST_19  CAC  NAK  CAL  NAM   180.00   0.0  0
 N7D  CONST_20  OAS  CAL  NAM  CAN     0.00   0.0  0
 N7D  CONST_21  NAK  CAL  NAM  CAN   180.00   0.0  0
 N7D  CONST_22  H10  NAM  CAL  OAS   180.00   0.0  0
 N7D  Var_01    NAJ  SAG  CAE  CAD   -77.51  30.0  2
 N7D  Var_02    H16  NAJ  SAG  CAE   159.91  30.0  3
 N7D  Var_03    CAO  CAP  CAQ  OAR   -61.07  30.0  3
 N7D  Var_04    CAN  CAO  CAP  CAQ   -65.37  30.0  3
 N7D  Var_05    NAM  CAN  CAO  CAP  -174.70  30.0  3
 N7D  Var_06    CAL  NAM  CAN  CAO   -85.01  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
 N7D  plan-1  NAK  0.020
 N7D  plan-1  CAC  0.020
 N7D  plan-1  CAD  0.020
 N7D  plan-1  CAB  0.020
 N7D  plan-1  CAA  0.020
 N7D  plan-1  CAF  0.020
 N7D  plan-1  CAE  0.020
 N7D  plan-1  SAG  0.020
 N7D  plan-1  H12  0.020
 N7D  plan-1  H13  0.020
 N7D  plan-1  H14  0.020
 N7D  plan-1  H15  0.020
 N7D  plan-2  CAN  0.020
 N7D  plan-2  NAM  0.020
 N7D  plan-2  CAL  0.020
 N7D  plan-2  OAS  0.020
 N7D  plan-2  NAK  0.020
 N7D  plan-2  CAC  0.020
 N7D  plan-2  H10  0.020
 N7D  plan-2  H11  0.020

