# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:30:23 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)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
 HX7  HX7  N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide  ligand  61  31  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HX7
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
 HX7  CAB  C   CH3   0  -0.796   -8.4142  -2.8652  -0.8067
 HX7  SBE  S   S     0   1.318   -9.0457  -1.2346  -0.4855
 HX7  OAC  O   OS    0  -0.669  -10.2984  -1.0758  -1.2056
 HX7  OAD  O   OS    0  -0.660   -9.0030  -1.0050   0.9488
 HX7  NAV  N   NC1   0  -0.823   -7.9815  -0.1689  -1.1815
 HX7  CBA  C   CR6   0   0.244   -6.6874  -0.0021  -0.6184
 HX7  CAK  C   CR16  0  -0.235   -6.5163   0.8589   0.4629
 HX7  CAM  C   CR16  0  -0.353   -5.2615   1.0658   0.9993
 HX7  CAJ  C   CR16  0  -0.256   -5.5811  -0.6508  -1.1461
 HX7  CAL  C   CR16  0  -0.384   -4.3116  -0.4393  -0.6231
 HX7  CBB  C   CR6   0   0.396   -4.1440   0.4270   0.4547
 HX7  OAW  O   O2    0  -0.471   -2.9604   0.7151   1.0234
 HX7  CAT  C   CH2   0  -0.179   -1.7841   0.1428   0.4860
 HX7  CBC  C   CH1   0  -0.030   -0.5896   0.7851   1.1737
 HX7  OAE  O   OH1   0  -0.656   -0.5992   0.5882   2.5651
 HX7  CAU  C   CH2   0  -0.312    0.6852   0.2739   0.5080
 HX7  NBD  N   NT    0  -0.419    1.9047   0.8062   1.0833
 HX7  CAR  C   CH2   0  -0.325    1.9899   2.2592   1.0510
 HX7  CAP  C   CH2   0  -0.439    1.8722   2.9267  -0.3202
 HX7  CAO  C   CH2   0  -0.418    2.0618   4.4357  -0.2329
 HX7  CAA  C   CH3   0  -0.659    1.8921   5.1309  -1.5765
 HX7  CAS  C   CH2   0  -0.258    3.0670   0.1301   0.5372
 HX7  CAQ  C   CH2   0  -0.538    4.3394   0.3543   1.3573
 HX7  CAX  C   CR6   0   0.136    5.4463  -0.5328   0.8656
 HX7  CAN  C   CR16  0  -0.274    6.2810  -0.1135  -0.1642
 HX7  CAZ  C   CR6   0   0.024    7.2801  -0.9426  -0.6511
 HX7  CL1  CL  CL    0  -0.101    8.2970  -0.3809  -1.9245
 HX7  CAY  C   CR6   0  -0.022    7.4585  -2.2110  -0.1120
 HX7  CL2  CL  CL    0  -0.102    8.6980  -3.2539  -0.7006
 HX7  CAI  C   CR16  0  -0.200    6.6301  -2.6397   0.9144
 HX7  CAH  C   CR16  0  -0.306    5.6337  -1.8069   1.3945
 HX7  H1   H   HCH3  0   0.294   -8.3699  -3.0236  -1.8819
 HX7  H2   H   HCH3  0   0.291   -7.4243  -2.9675  -0.3674
 HX7  H3   H   HCH3  0   0.308   -9.0944  -3.5834  -0.3517
 HX7  H4   H   HNC1  0   0.419   -8.0164  -0.2009  -2.1951
 HX7  H5   H   HCR6  0   0.267   -7.3681   1.3836   0.8733
 HX7  H6   H   HCR6  0   0.268   -5.1336   1.7412   1.8357
 HX7  H7   H   HCR6  0   0.271   -5.6976  -1.3275  -1.9840
 HX7  H8   H   HCR6  0   0.285   -3.4758  -0.9595  -1.0696
 HX7  H9   H   HCH2  0   0.228   -1.7811  -0.9445   0.6361
 HX7  H10  H   HCH2  0   0.229   -1.7181   0.3307  -0.5914
 HX7  H11  H   HCH1  0   0.236   -0.6768   1.8667   1.0243
 HX7  H12  H   HOH1  0   0.445   -0.3001  -0.3081   2.7519
 HX7  H13  H   HCH2  0   0.243    0.7155  -0.8168   0.6164
 HX7  H14  H   HCH2  0   0.208    0.6040   0.4608  -0.5749
 HX7  H16  H   HCH2  0   0.236    1.2214   2.6694   1.7121
 HX7  H17  H   HCH2  0   0.239    2.9365   2.5539   1.5099
 HX7  H18  H   HCH2  0   0.219    2.6104   2.5070  -1.0112
 HX7  H19  H   HCH2  0   0.213    0.8908   2.7144  -0.7563
 HX7  H20  H   HCH2  0   0.213    1.3480   4.8498   0.4863
 HX7  H21  H   HCH2  0   0.214    3.0561   4.6529   0.1692
 HX7  H22  H   HCH3  0   0.216    2.6076   4.7526  -2.3090
 HX7  H23  H   HCH3  0   0.216    0.8914   4.9678  -1.9811
 HX7  H24  H   HCH3  0   0.227    2.0435   6.2077  -1.4926
 HX7  H25  H   HCH2  0   0.241    2.8537  -0.9424   0.5396
 HX7  H26  H   HCH2  0   0.204    3.2660   0.3941  -0.5145
 HX7  H27  H   HCH2  0   0.255    4.6623   1.3955   1.3008
 HX7  H28  H   HCH2  0   0.251    4.1259   0.1392   2.4067
 HX7  H29  H   HCR6  0   0.278    6.1581   0.8738  -0.5917
 HX7  H30  H   HCR6  0   0.287    6.7689  -3.6253   1.3373
 HX7  H31  H   HCR6  0   0.265    4.9988  -2.1573   2.1989

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
 HX7  CAA  CAO  single    1.522  0.020  1.522
 HX7  CAB  SBE  single    1.778  0.020  1.778
 HX7  CAO  CAP  single    1.523  0.020  1.523
 HX7  CAP  CAR  single    1.530  0.020  1.530
 HX7  CAU  NBD  single    1.450  0.020  1.450
 HX7  CAU  CBC  single    1.526  0.020  1.526
 HX7  NBD  CAR  single    1.456  0.020  1.456
 HX7  NBD  CAS  single    1.451  0.020  1.451
 HX7  SBE  OAC  double    1.454  0.020  1.454
 HX7  SBE  OAD  double    1.453  0.020  1.453
 HX7  SBE  NAV  single    1.659  0.020  1.659
 HX7  CAK  CAM  aromatic  1.380  0.020  1.380
 HX7  CAK  CBA  aromatic  1.393  0.020  1.393
 HX7  CAM  CBB  aromatic  1.398  0.020  1.398
 HX7  CAT  CBC  single    1.521  0.020  1.521
 HX7  CAT  OAW  single    1.414  0.020  1.414
 HX7  CAS  CAQ  single    1.530  0.020  1.530
 HX7  CBC  OAE  single    1.405  0.020  1.405
 HX7  CAQ  CAX  single    1.501  0.020  1.501
 HX7  NAV  CBA  single    1.421  0.020  1.421
 HX7  CAH  CAX  aromatic  1.392  0.020  1.392
 HX7  CAH  CAI  aromatic  1.385  0.020  1.385
 HX7  CBA  CAJ  aromatic  1.387  0.020  1.387
 HX7  CAX  CAN  aromatic  1.390  0.020  1.390
 HX7  CAI  CAY  aromatic  1.387  0.020  1.387
 HX7  CBB  OAW  single    1.344  0.020  1.344
 HX7  CBB  CAL  aromatic  1.393  0.020  1.393
 HX7  CAN  CAZ  aromatic  1.387  0.020  1.387
 HX7  CAY  CL2  single    1.724  0.020  1.724
 HX7  CAY  CAZ  aromatic  1.390  0.020  1.390
 HX7  CAZ  CL1  single    1.724  0.020  1.724
 HX7  CAJ  CAL  aromatic  1.389  0.020  1.389
 HX7  CAB  H1   single    0.970  0.020  1.090
 HX7  CAB  H2   single    0.970  0.020  1.090
 HX7  CAB  H3   single    0.970  0.020  1.090
 HX7  NAV  H4   single    0.890  0.020  1.040
 HX7  CAK  H5   single    0.930  0.020  1.080
 HX7  CAM  H6   single    0.930  0.020  1.080
 HX7  CAJ  H7   single    0.930  0.020  1.080
 HX7  CAL  H8   single    0.930  0.020  1.080
 HX7  CAT  H9   single    0.970  0.020  1.090
 HX7  CAT  H10  single    0.970  0.020  1.090
 HX7  CBC  H11  single    0.970  0.020  1.090
 HX7  OAE  H12  single    0.850  0.020  0.980
 HX7  CAU  H13  single    0.970  0.020  1.090
 HX7  CAU  H14  single    0.970  0.020  1.090
 HX7  CAR  H16  single    0.970  0.020  1.090
 HX7  CAR  H17  single    0.970  0.020  1.090
 HX7  CAP  H18  single    0.970  0.020  1.090
 HX7  CAP  H19  single    0.970  0.020  1.090
 HX7  CAO  H20  single    0.970  0.020  1.090
 HX7  CAO  H21  single    0.970  0.020  1.090
 HX7  CAA  H22  single    0.970  0.020  1.090
 HX7  CAA  H23  single    0.970  0.020  1.090
 HX7  CAA  H24  single    0.970  0.020  1.090
 HX7  CAS  H25  single    0.970  0.020  1.090
 HX7  CAS  H26  single    0.970  0.020  1.090
 HX7  CAQ  H27  single    0.970  0.020  1.090
 HX7  CAQ  H28  single    0.970  0.020  1.090
 HX7  CAN  H29  single    0.930  0.020  1.080
 HX7  CAI  H30  single    0.930  0.020  1.080
 HX7  CAH  H31  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
 HX7  H3   CAB  H2   109.73  3.000
 HX7  H3   CAB  H1   110.03  3.000
 HX7  H2   CAB  H1   110.39  3.000
 HX7  H3   CAB  SBE  107.92  3.000
 HX7  H2   CAB  SBE  109.66  3.000
 HX7  H1   CAB  SBE  109.07  3.000
 HX7  NAV  SBE  OAD  107.08  3.000
 HX7  NAV  SBE  OAC  105.95  3.000
 HX7  OAD  SBE  OAC  119.80  3.000
 HX7  NAV  SBE  CAB  106.59  3.000
 HX7  OAD  SBE  CAB  108.23  3.000
 HX7  OAC  SBE  CAB  108.47  3.000
 HX7  H4   NAV  CBA  115.52  3.000
 HX7  H4   NAV  SBE  112.13  3.000
 HX7  CBA  NAV  SBE  119.56  3.000
 HX7  CAJ  CBA  CAK  119.12  3.000
 HX7  CAJ  CBA  NAV  121.38  3.000
 HX7  CAK  CBA  NAV  119.47  3.000
 HX7  H5   CAK  CAM  119.73  3.000
 HX7  H5   CAK  CBA  119.86  3.000
 HX7  CAM  CAK  CBA  120.41  3.000
 HX7  H6   CAM  CBB  119.45  3.000
 HX7  H6   CAM  CAK  120.08  3.000
 HX7  CBB  CAM  CAK  120.46  3.000
 HX7  H7   CAJ  CAL  118.99  3.000
 HX7  H7   CAJ  CBA  120.05  3.000
 HX7  CAL  CAJ  CBA  120.96  3.000
 HX7  H8   CAL  CBB  121.73  3.000
 HX7  H8   CAL  CAJ  118.54  3.000
 HX7  CBB  CAL  CAJ  119.73  3.000
 HX7  OAW  CBB  CAL  124.51  3.000
 HX7  CAL  CBB  CAM  119.31  3.000
 HX7  OAW  CBB  CAM  116.18  3.000
 HX7  CAT  OAW  CBB  119.00  3.000
 HX7  H10  CAT  H9   107.71  3.000
 HX7  H10  CAT  CBC  108.96  3.000
 HX7  H9   CAT  CBC  110.76  3.000
 HX7  H10  CAT  OAW  110.75  3.000
 HX7  H9   CAT  OAW  110.56  3.000
 HX7  CBC  CAT  OAW  108.09  3.000
 HX7  H11  CBC  CAU  109.74  3.000
 HX7  H11  CBC  OAE  105.83  3.000
 HX7  CAU  CBC  OAE  113.00  3.000
 HX7  H11  CBC  CAT  107.03  3.000
 HX7  OAE  CBC  CAT  112.54  3.000
 HX7  CAU  CBC  CAT  108.50  3.000
 HX7  H12  OAE  CBC  108.68  3.000
 HX7  H14  CAU  H13  105.54  3.000
 HX7  H14  CAU  NBD  112.94  3.000
 HX7  H13  CAU  NBD  107.63  3.000
 HX7  H14  CAU  CBC  108.08  3.000
 HX7  H13  CAU  CBC  108.25  3.000
 HX7  NBD  CAU  CBC  113.99  3.000
 HX7  CAS  NBD  CAR  114.19  3.000
 HX7  CAS  NBD  CAU  110.69  3.000
 HX7  CAR  NBD  CAU  114.01  3.000
 HX7  H17  CAR  H16  104.70  3.000
 HX7  H17  CAR  CAP  109.00  3.000
 HX7  H16  CAR  CAP  108.91  3.000
 HX7  H17  CAR  NBD  108.10  3.000
 HX7  H16  CAR  NBD  108.65  3.000
 HX7  CAP  CAR  NBD  116.80  3.000
 HX7  H19  CAP  H18  106.18  3.000
 HX7  H19  CAP  CAO  109.06  3.000
 HX7  H18  CAP  CAO  109.39  3.000
 HX7  H19  CAP  CAR  109.96  3.000
 HX7  H18  CAP  CAR  110.28  3.000
 HX7  CAO  CAP  CAR  111.80  3.000
 HX7  H21  CAO  H20  106.03  3.000
 HX7  H21  CAO  CAA  109.57  3.000
 HX7  H20  CAO  CAA  109.54  3.000
 HX7  H21  CAO  CAP  109.31  3.000
 HX7  H20  CAO  CAP  109.34  3.000
 HX7  CAA  CAO  CAP  112.82  3.000
 HX7  H24  CAA  H23  107.66  3.000
 HX7  H24  CAA  H22  107.62  3.000
 HX7  H23  CAA  H22  107.48  3.000
 HX7  H24  CAA  CAO  111.56  3.000
 HX7  H23  CAA  CAO  111.17  3.000
 HX7  H22  CAA  CAO  111.16  3.000
 HX7  H26  CAS  H25  105.80  3.000
 HX7  H26  CAS  CAQ  109.03  3.000
 HX7  H25  CAS  CAQ  107.74  3.000
 HX7  H26  CAS  NBD  113.08  3.000
 HX7  H25  CAS  NBD  107.45  3.000
 HX7  CAQ  CAS  NBD  113.33  3.000
 HX7  H28  CAQ  H27  107.18  3.000
 HX7  H28  CAQ  CAX  110.02  3.000
 HX7  H27  CAQ  CAX  109.18  3.000
 HX7  H28  CAQ  CAS  108.87  3.000
 HX7  H27  CAQ  CAS  110.97  3.000
 HX7  CAX  CAQ  CAS  110.55  3.000
 HX7  CAH  CAX  CAN  118.46  3.000
 HX7  CAN  CAX  CAQ  120.47  3.000
 HX7  CAH  CAX  CAQ  121.04  3.000
 HX7  H29  CAN  CAZ  119.23  3.000
 HX7  H29  CAN  CAX  119.95  3.000
 HX7  CAZ  CAN  CAX  120.82  3.000
 HX7  CAY  CAZ  CL1  120.55  3.000
 HX7  CL1  CAZ  CAN  119.31  3.000
 HX7  CAY  CAZ  CAN  120.14  3.000
 HX7  CAI  CAY  CL2  119.68  3.000
 HX7  CL2  CAY  CAZ  120.81  3.000
 HX7  CAI  CAY  CAZ  119.51  3.000
 HX7  H30  CAI  CAH  120.32  3.000
 HX7  H30  CAI  CAY  119.64  3.000
 HX7  CAH  CAI  CAY  120.04  3.000
 HX7  H31  CAH  CAI  119.00  3.000
 HX7  H31  CAH  CAX  119.96  3.000
 HX7  CAI  CAH  CAX  121.04  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
 HX7  CONST_01  CBB  CAM  CAK  CBA     0.00   0.0  0
 HX7  CONST_02  CBB  CAL  CAJ  CBA     0.00   0.0  0
 HX7  CONST_03  CAL  CBB  CAM  CAK     0.00   0.0  0
 HX7  CONST_04  CAL  CAJ  CBA  CAK     0.00   0.0  0
 HX7  CONST_05  CAJ  CBA  CAK  CAM     0.00   0.0  0
 HX7  CONST_06  CAJ  CAL  CBB  CAM     0.00   0.0  0
 HX7  CONST_07  CAY  CAI  CAH  CAX     0.00   0.0  0
 HX7  CONST_08  CAY  CAZ  CAN  CAX     0.00   0.0  0
 HX7  CONST_09  CAI  CAH  CAX  CAN     0.00   0.0  0
 HX7  CONST_10  CAI  CAY  CAZ  CAN     0.00   0.0  0
 HX7  CONST_11  CAH  CAX  CAN  CAZ     0.00   0.0  0
 HX7  CONST_12  CAH  CAI  CAY  CAZ     0.00   0.0  0
 HX7  CONST_13  CAM  CAK  CBA  NAV   180.00   0.0  0
 HX7  CONST_14  CAL  CAJ  CBA  NAV   180.00   0.0  0
 HX7  CONST_15  OAW  CBB  CAM  CAK   180.00   0.0  0
 HX7  CONST_16  OAW  CBB  CAL  CAJ   180.00   0.0  0
 HX7  CONST_17  CAI  CAH  CAX  CAQ   180.00   0.0  0
 HX7  CONST_18  CAZ  CAN  CAX  CAQ   180.00   0.0  0
 HX7  CONST_19  CL1  CAZ  CAN  CAX   180.00   0.0  0
 HX7  CONST_20  CL2  CAY  CAZ  CAN   180.00   0.0  0
 HX7  CONST_21  CAI  CAY  CAZ  CL1   180.00   0.0  0
 HX7  CONST_22  CAH  CAI  CAY  CL2   180.00   0.0  0
 HX7  CONST_23  H6   CAM  CAK  CBA   180.00   0.0  0
 HX7  CONST_24  H8   CAL  CAJ  CBA   180.00   0.0  0
 HX7  CONST_25  H7   CAJ  CBA  CAK   180.00   0.0  0
 HX7  CONST_26  H5   CAK  CBA  CAJ   180.00   0.0  0
 HX7  CONST_27  H30  CAI  CAH  CAX   180.00   0.0  0
 HX7  CONST_28  H31  CAH  CAX  CAN   180.00   0.0  0
 HX7  CONST_29  H29  CAN  CAZ  CAY   180.00   0.0  0
 HX7  Var_01    CAH  CAX  CAQ  CAS   -90.03  30.0  2
 HX7  Var_02    CBA  NAV  SBE  CAB   -70.01  30.0  3
 HX7  Var_03    CBC  CAT  OAW  CBB   171.80  30.0  1
 HX7  Var_04    CAX  CAQ  CAS  NBD   171.32  30.0  3
 HX7  Var_05    CAR  NBD  CAU  CBC   -58.10  30.0  3
 HX7  Var_06    CAP  CAR  NBD  CAU   -57.02  30.0  3
 HX7  Var_07    CAQ  CAS  NBD  CAU  -164.07  30.0  3
 HX7  Var_08    CAO  CAP  CAR  NBD  -176.50  30.0  1
 HX7  Var_09    CAA  CAO  CAP  CAR  -177.62  30.0  1
 HX7  Var_10    H1   CAB  SBE  OAC    52.79  30.0  3
 HX7  Var_11    H22  CAA  CAO  CAP   -59.20  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
 HX7  chir_01  CBC  CAU  CAT  OAE  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
 HX7  plan-1  NAV  0.020
 HX7  plan-1  CBA  0.020
 HX7  plan-1  CAK  0.020
 HX7  plan-1  CAM  0.020
 HX7  plan-1  CAJ  0.020
 HX7  plan-1  CAL  0.020
 HX7  plan-1  CBB  0.020
 HX7  plan-1  OAW  0.020
 HX7  plan-1  H5   0.020
 HX7  plan-1  H6   0.020
 HX7  plan-1  H7   0.020
 HX7  plan-1  H8   0.020
 HX7  plan-2  CAQ  0.020
 HX7  plan-2  CAX  0.020
 HX7  plan-2  CAN  0.020
 HX7  plan-2  CAZ  0.020
 HX7  plan-2  CL1  0.020
 HX7  plan-2  CAY  0.020
 HX7  plan-2  CL2  0.020
 HX7  plan-2  CAI  0.020
 HX7  plan-2  CAH  0.020
 HX7  plan-2  H29  0.020
 HX7  plan-2  H30  0.020
 HX7  plan-2  H31  0.020
 HX7  plan-3  SBE  0.020
 HX7  plan-3  NAV  0.020
 HX7  plan-3  CBA  0.020
 HX7  plan-3  H4   0.020

