# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:35:21 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
#
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
 B19  B19  'N-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide (non-preferred name)'  ligand  44  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B19
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
 B19  C11   C  CH3   0  -0.673  -1.1890  -3.2124   0.6922
 B19  C10   C  CT    0   0.459   0.0275  -2.5325   0.0908
 B19  C12   C  CH3   0  -0.666   0.9174  -3.5239  -0.6430
 B19  O3    O  O2    0  -0.514  -0.3693  -1.5151  -0.8101
 B19  O4    O  O2    0  -0.506   0.7326  -1.8689   1.1284
 B19  C3    C  CH1   0  -0.074   1.0878  -0.5735   0.7118
 B19  C4    C  CH1   0   0.006   2.5480  -0.4941   0.2091
 B19  O5    O  O2    0  -0.518   3.3518   0.2322   1.1108
 B19  C7    C  CT    0   0.474   3.6051   1.5356   0.5928
 B19  C8    C  CH3   0  -0.674   5.1048   1.7063   0.4031
 B19  C9    C  CH3   0  -0.671   3.0227   2.5899   1.5160
 B19  O6    O  O2    0  -0.506   2.9269   1.5914  -0.6407
 B19  C5    C  CH1   0  -0.035   2.7443   0.2702  -1.0969
 B19  C6    C  CH2   0  -0.239   1.5657   0.1988  -2.0318
 B19  O2    O  O2    0  -0.494   0.3727   0.5640  -1.3722
 B19  C2    C  CT    0   0.487  -0.0088  -0.2504  -0.3238
 B19  C1    C  CH2   0  -0.307  -1.1915   0.4521   0.3424
 B19  N2    N  NC1   0  -0.752  -2.2972   0.5556  -0.5890
 B19  S1    S  S     0   1.490  -3.8367   0.4923  -0.0463
 B19  O7    O  OS    0  -0.667  -4.0224  -0.7298   0.7127
 B19  O8    O  OS    0  -0.662  -4.6693   0.7350  -1.2111
 B19  N1    N  NC2   0  -0.889  -3.9231   1.7105   1.0703
 B19  H111  H  HCH3  0   0.235  -1.7610  -3.7226  -0.0825
 B19  H112  H  HCH3  0   0.236  -0.8848  -3.9586   1.4263
 B19  H113  H  HCH3  0   0.245  -1.8471  -2.4947   1.1821
 B19  H121  H  HCH3  0   0.233   1.7905  -3.0388  -1.0815
 B19  H122  H  HCH3  0   0.239   1.2658  -4.3012   0.0368
 B19  H123  H  HCH3  0   0.241   0.3625  -4.0080  -1.4468
 B19  H3    H  HCH1  0   0.274   0.9972   0.0905   1.5772
 B19  H4    H  HCH1  0   0.269   2.9443  -1.5095   0.1285
 B19  H81   H  HCH3  0   0.236   5.6316   1.5667   1.3472
 B19  H82   H  HCH3  0   0.240   5.5017   0.9852  -0.3135
 B19  H83   H  HCH3  0   0.232   5.3312   2.7088   0.0397
 B19  H91   H  HCH3  0   0.237   3.2216   3.5906   1.1318
 B19  H92   H  HCH3  0   0.234   1.9431   2.4695   1.6170
 B19  H93   H  HCH3  0   0.237   3.4721   2.5193   2.5060
 B19  H5    H  HCH1  0   0.253   3.6326  -0.1048  -1.6227
 B19  H61   H  HCH2  0   0.268   1.6896   0.8965  -2.8601
 B19  H62   H  HCH2  0   0.237   1.5040  -0.8068  -2.4596
 B19  H11   H  HCH2  0   0.276  -1.5025  -0.1238   1.2142
 B19  H12   H  HCH2  0   0.265  -0.8736   1.4342   0.7032
 B19  HN2   H  HNC1  0   0.417  -2.1730   1.2321  -1.3330
 B19  HN11  H  HNC2  0   0.411  -3.9170   2.6314   0.6441
 B19  HN12  H  HNC2  0   0.416  -4.7342   1.6123   1.6727

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
 B19  C11  C10   single  1.518  0.020  1.518
 B19  C11  H111  single  0.970  0.020  1.090
 B19  C11  H112  single  0.970  0.020  1.090
 B19  C11  H113  single  0.970  0.020  1.090
 B19  C10  C12   single  1.521  0.020  1.521
 B19  C10  O3    single  1.416  0.020  1.416
 B19  C10  O4    single  1.419  0.020  1.419
 B19  C12  H121  single  0.970  0.020  1.090
 B19  C12  H122  single  0.970  0.020  1.090
 B19  C12  H123  single  0.970  0.020  1.090
 B19  O3   C2    single  1.402  0.020  1.402
 B19  O4   C3    single  1.406  0.020  1.406
 B19  C3   C4    single  1.546  0.020  1.546
 B19  C3   C2    single  1.543  0.020  1.543
 B19  C3   H3    single  0.970  0.020  1.090
 B19  C4   O5    single  1.410  0.020  1.410
 B19  C4   C5    single  1.526  0.020  1.526
 B19  C4   H4    single  0.970  0.020  1.090
 B19  O5   C7    single  1.425  0.020  1.425
 B19  C7   C8    single  1.521  0.020  1.521
 B19  C7   C9    single  1.518  0.020  1.518
 B19  C7   O6    single  1.409  0.020  1.409
 B19  C8   H81   single  0.970  0.020  1.090
 B19  C8   H82   single  0.970  0.020  1.090
 B19  C8   H83   single  0.970  0.020  1.090
 B19  C9   H91   single  0.970  0.020  1.090
 B19  C9   H92   single  0.970  0.020  1.090
 B19  C9   H93   single  0.970  0.020  1.090
 B19  O6   C5    single  1.410  0.020  1.410
 B19  C5   C6    single  1.506  0.020  1.506
 B19  C5   H5    single  0.970  0.020  1.090
 B19  C6   O2    single  1.411  0.020  1.411
 B19  C6   H61   single  0.970  0.020  1.090
 B19  C6   H62   single  0.970  0.020  1.090
 B19  O2   C2    single  1.381  0.020  1.381
 B19  C2   C1    single  1.529  0.020  1.529
 B19  C1   N2    single  1.449  0.020  1.449
 B19  C1   H11   single  0.970  0.020  1.090
 B19  C1   H12   single  0.970  0.020  1.090
 B19  N2   S1    single  1.634  0.020  1.634
 B19  N2   HN2   single  0.890  0.020  1.040
 B19  S1   O7    double  1.451  0.020  1.451
 B19  S1   O8    double  1.452  0.020  1.452
 B19  S1   N1    single  1.655  0.020  1.655
 B19  N1   HN11  single  0.890  0.020  1.040
 B19  N1   HN12  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
 B19  H113  C11  H112  108.45  3.000
 B19  H113  C11  H111  108.11  3.000
 B19  H112  C11  H111  107.74  3.000
 B19  H113  C11  C10   111.53  3.000
 B19  H112  C11  C10   110.47  3.000
 B19  H111  C11  C10   110.41  3.000
 B19  O4    C10  O3    105.57  3.000
 B19  O4    C10  C12   111.52  3.000
 B19  O3    C10  C12   108.99  3.000
 B19  O4    C10  C11   108.54  3.000
 B19  O3    C10  C11   110.45  3.000
 B19  C12   C10  C11   111.60  3.000
 B19  H123  C12  H122  107.82  3.000
 B19  H123  C12  H121  107.97  3.000
 B19  H122  C12  H121  108.18  3.000
 B19  H123  C12  C10   110.33  3.000
 B19  H122  C12  C10   110.55  3.000
 B19  H121  C12  C10   111.86  3.000
 B19  C2    O3   C10   110.82  3.000
 B19  C3    O4   C10   109.85  3.000
 B19  H3    C3   C2    110.18  3.000
 B19  H3    C3   C4    107.69  3.000
 B19  C2    C3   C4    116.24  3.000
 B19  H3    C3   O4    107.68  3.000
 B19  C2    C3   O4    102.26  3.000
 B19  C4    C3   O4    112.46  3.000
 B19  H4    C4   C5    110.83  3.000
 B19  H4    C4   O5    108.61  3.000
 B19  C5    C4   O5    102.48  3.000
 B19  H4    C4   C3    108.59  3.000
 B19  C5    C4   C3    115.18  3.000
 B19  O5    C4   C3    110.92  3.000
 B19  C7    O5   C4    109.88  3.000
 B19  O6    C7   C9    108.68  3.000
 B19  O6    C7   C8    111.16  3.000
 B19  C9    C7   C8    112.10  3.000
 B19  O6    C7   O5    105.60  3.000
 B19  C9    C7   O5    110.25  3.000
 B19  C8    C7   O5    108.85  3.000
 B19  H83   C8   H82   108.26  3.000
 B19  H83   C8   H81   107.83  3.000
 B19  H82   C8   H81   107.96  3.000
 B19  H83   C8   C7    110.46  3.000
 B19  H82   C8   C7    111.49  3.000
 B19  H81   C8   C7    110.73  3.000
 B19  H93   C9   H92   108.47  3.000
 B19  H93   C9   H91   107.73  3.000
 B19  H92   C9   H91   108.33  3.000
 B19  H93   C9   C7    110.45  3.000
 B19  H92   C9   C7    111.07  3.000
 B19  H91   C9   C7    110.69  3.000
 B19  C5    O6   C7    107.98  3.000
 B19  H5    C5   C6    108.64  3.000
 B19  H5    C5   O6    111.73  3.000
 B19  C6    C5   O6    110.29  3.000
 B19  H5    C5   C4    110.04  3.000
 B19  C6    C5   C4    114.01  3.000
 B19  O6    C5   C4    102.07  3.000
 B19  H62   C6   H61   107.30  3.000
 B19  H62   C6   O2    111.88  3.000
 B19  H61   C6   O2    106.59  3.000
 B19  H62   C6   C5    109.29  3.000
 B19  H61   C6   C5    110.64  3.000
 B19  O2    C6   C5    111.05  3.000
 B19  C2    O2   C6    115.82  3.000
 B19  C1    C2   O2    105.88  3.000
 B19  C1    C2   C3    110.71  3.000
 B19  O2    C2   C3    115.90  3.000
 B19  C1    C2   O3    111.52  3.000
 B19  O2    C2   O3    109.86  3.000
 B19  C3    C2   O3    103.10  3.000
 B19  H12   C1   H11   107.07  3.000
 B19  H12   C1   N2    111.70  3.000
 B19  H11   C1   N2    109.51  3.000
 B19  H12   C1   C2    109.37  3.000
 B19  H11   C1   C2    109.06  3.000
 B19  N2    C1   C2    110.06  3.000
 B19  HN2   N2   S1    112.67  3.000
 B19  HN2   N2   C1    115.22  3.000
 B19  S1    N2   C1    120.18  3.000
 B19  N1    S1   O8    112.85  3.000
 B19  N1    S1   O7    105.10  3.000
 B19  O8    S1   O7    119.15  3.000
 B19  N1    S1   N2    104.17  3.000
 B19  O8    S1   N2    105.51  3.000
 B19  O7    S1   N2    109.09  3.000
 B19  HN12  N1   HN11  109.99  3.000
 B19  HN12  N1   S1    111.77  3.000
 B19  HN11  N1   S1    112.61  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
 B19  Var_01  O6    C7   O5   C4    0.51  30.0  1
 B19  Var_02  H61   C6   O2   C2  176.58  30.0  1
 B19  Var_03  H111  C11  C10  O3   64.01  30.0  3
 B19  Var_04  H121  C12  C10  O3   57.45  30.0  3
 B19  Var_05  H81   C8   C7   O5  -58.66  30.0  3
 B19  Var_06  H91   C9   C7   O5  179.40  30.0  3
 B19  Var_07  S1    N2   C1   C2  147.36  30.0  3
 B19  Var_08  O7    S1   N2   C1  -55.46  30.0  3
 B19  Var_09  HN11  N1   S1   N2   72.14  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
 B19  chir_01  C3  O4  C4  C2  negativ
 B19  chir_02  C4  O5  C5  C3  positiv
 B19  chir_03  C5  O6  C4  C6  negativ
 B19  chir_04  C2  O3  O2  C3  positiv

