# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:32:25 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N-[2-(diethylamino)ethyl]-3-methoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN[S](=O)(=O)c1cccc(OC)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
 B3V  B3V  N-[2-(diethylamino)ethyl]-3-methoxybenzenesulfonamide  ligand  41  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B3V
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
 B3V  N1    N  NC1   0  -0.729   0.7000  -1.4237  -0.7359
 B3V  O1    O  OS    0  -0.656  -1.2645  -2.9289  -0.9003
 B3V  S1    S  S     0   1.375  -0.5796  -2.0806   0.0609
 B3V  C2    C  CH3   0  -0.441  -5.0102   2.3465  -0.9263
 B3V  N2    N  NT    0  -0.417   3.6285   0.8120  -0.2600
 B3V  O2    O  OS    0  -0.654  -0.0699  -2.6482   1.2976
 B3V  C5    C  CR16  0  -0.366  -3.2485   1.4411   1.0679
 B3V  C6    C  CR6   0   0.407  -3.3531   0.8237  -0.1783
 B3V  C7    C  CR16  0  -0.332  -2.5452  -0.2756  -0.4700
 B3V  C11   C  CH2   0  -0.296   2.8130  -0.2276  -0.8590
 B3V  C8    C  CR6   0  -0.184  -1.6536  -0.7313   0.4852
 B3V  C9    C  CR16  0  -0.261  -1.5351  -0.1296   1.7320
 B3V  C10   C  CR16  0  -0.230  -2.3459   0.9595   2.0063
 B3V  C13   C  CH2   0  -0.288   1.5464  -0.4542  -0.0438
 B3V  C16   C  CH3   0  -0.666   5.6378  -0.5162   0.3400
 B3V  C17   C  CH2   0  -0.286   5.0500   0.6056  -0.5005
 B3V  C19   C  CH2   0  -0.287   3.1882   2.1400  -0.6687
 B3V  C20   C  CH3   0  -0.666   3.6087   3.2338   0.2991
 B3V  H1    H  HNC1  0   0.410   0.4423  -1.1389  -1.6761
 B3V  H131  H  HCH2  0   0.239   1.0177   0.4905   0.1236
 B3V  H132  H  HCH2  0   0.260   1.8211  -0.8570   0.9300
 B3V  H21C  H  HCH3  0   0.234  -5.6984   2.1975  -0.0908
 B3V  H22C  H  HCH3  0   0.234  -4.4143   3.2433  -0.7390
 B3V  H23C  H  HCH3  0   0.264  -5.5877   2.4915  -1.8354
 B3V  H111  H  HCH2  0   0.213   2.5542   0.0062  -1.9049
 B3V  H112  H  HCH2  0   0.249   3.3692  -1.1656  -0.8848
 B3V  H171  H  HCH2  0   0.197   5.2551   0.4231  -1.5681
 B3V  H172  H  HCH2  0   0.230   5.5751   1.5278  -0.2480
 B3V  H191  H  HCH2  0   0.199   3.5381   2.3806  -1.6857
 B3V  H192  H  HCH2  0   0.229   2.0974   2.1401  -0.7214
 B3V  H5    H  HCR6  0   0.293  -3.8625   2.2937   1.3238
 B3V  H10   H  HCR6  0   0.276  -2.2799   1.4453   2.9705
 B3V  H7    H  HCR6  0   0.290  -2.6323  -0.7538  -1.4373
 B3V  H9    H  HCR6  0   0.282  -0.8414  -0.4984   2.4737
 B3V  H161  H  HCH3  0   0.223   5.2179  -1.4913   0.0902
 B3V  H162  H  HCH3  0   0.228   6.7147  -0.5789   0.1811
 B3V  H163  H  HCH3  0   0.222   5.4604  -0.3364   1.4007
 B3V  H201  H  HCH3  0   0.222   3.2429   3.0194   1.3036
 B3V  H202  H  HCH3  0   0.223   4.6908   3.3557   0.3537
 B3V  H203  H  HCH3  0   0.228   3.1930   4.1913  -0.0156
 B3V  O06   O  O2    0  -0.467  -4.1946   1.2106  -1.1485

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
 B3V  N1   S1    single    1.644  0.020  1.644
 B3V  N1   C13   single    1.461  0.020  1.461
 B3V  O1   S1    double    1.454  0.020  1.454
 B3V  S1   O2    double    1.453  0.020  1.453
 B3V  S1   C8    single    1.776  0.020  1.776
 B3V  C2   O06   single    1.416  0.020  1.416
 B3V  N2   C11   single    1.451  0.020  1.451
 B3V  N2   C17   single    1.456  0.020  1.456
 B3V  N2   C19   single    1.458  0.020  1.458
 B3V  C5   C6    aromatic  1.395  0.020  1.395
 B3V  C5   C10   aromatic  1.388  0.020  1.388
 B3V  C6   C7    aromatic  1.395  0.020  1.395
 B3V  C6   O06   single    1.341  0.020  1.341
 B3V  C7   C8    aromatic  1.384  0.020  1.384
 B3V  C8   C9    aromatic  1.389  0.020  1.389
 B3V  C9   C10   aromatic  1.385  0.020  1.385
 B3V  C13  C11   single    1.523  0.020  1.523
 B3V  C16  C17   single    1.520  0.020  1.520
 B3V  C19  C20   single    1.520  0.020  1.520
 B3V  N1   H1    single    0.890  0.020  1.040
 B3V  C13  H131  single    0.970  0.020  1.090
 B3V  C13  H132  single    0.970  0.020  1.090
 B3V  C2   H21C  single    0.970  0.020  1.090
 B3V  C2   H22C  single    0.970  0.020  1.090
 B3V  C2   H23C  single    0.970  0.020  1.090
 B3V  C11  H111  single    0.970  0.020  1.090
 B3V  C11  H112  single    0.970  0.020  1.090
 B3V  C17  H171  single    0.970  0.020  1.090
 B3V  C17  H172  single    0.970  0.020  1.090
 B3V  C19  H191  single    0.970  0.020  1.090
 B3V  C19  H192  single    0.970  0.020  1.090
 B3V  C5   H5    single    0.930  0.020  1.080
 B3V  C10  H10   single    0.930  0.020  1.080
 B3V  C7   H7    single    0.930  0.020  1.080
 B3V  C9   H9    single    0.930  0.020  1.080
 B3V  C16  H161  single    0.970  0.020  1.090
 B3V  C16  H162  single    0.970  0.020  1.090
 B3V  C16  H163  single    0.970  0.020  1.090
 B3V  C20  H201  single    0.970  0.020  1.090
 B3V  C20  H202  single    0.970  0.020  1.090
 B3V  C20  H203  single    0.970  0.020  1.090

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
 B3V  H1    N1   C13   113.54  3.000
 B3V  H1    N1   S1    111.30  3.000
 B3V  C13   N1   S1    119.09  3.000
 B3V  C8    S1   O2    107.79  3.000
 B3V  C8    S1   O1    108.45  3.000
 B3V  O2    S1   O1    120.01  3.000
 B3V  C8    S1   N1    106.43  3.000
 B3V  O2    S1   N1    107.19  3.000
 B3V  O1    S1   N1    106.22  3.000
 B3V  H23C  C2   H22C  108.88  3.000
 B3V  H23C  C2   H21C  108.85  3.000
 B3V  H22C  C2   H21C  108.92  3.000
 B3V  H23C  C2   O06   106.37  3.000
 B3V  H22C  C2   O06   111.79  3.000
 B3V  H21C  C2   O06   111.92  3.000
 B3V  C19   N2   C17   112.19  3.000
 B3V  C19   N2   C11   111.56  3.000
 B3V  C17   N2   C11   112.26  3.000
 B3V  H5    C5   C10   118.86  3.000
 B3V  H5    C5   C6    121.19  3.000
 B3V  C10   C5   C6    119.95  3.000
 B3V  O06   C6   C7    116.07  3.000
 B3V  O06   C6   C5    124.45  3.000
 B3V  C7    C6   C5    119.48  3.000
 B3V  H7    C7   C8    121.54  3.000
 B3V  H7    C7   C6    119.23  3.000
 B3V  C8    C7   C6    119.23  3.000
 B3V  H112  C11  H111  106.23  3.000
 B3V  H112  C11  C13   107.98  3.000
 B3V  H111  C11  C13   110.12  3.000
 B3V  H112  C11  N2    109.84  3.000
 B3V  H111  C11  N2    111.82  3.000
 B3V  C13   C11  N2    110.67  3.000
 B3V  C9    C8   C7    122.12  3.000
 B3V  C9    C8   S1    119.46  3.000
 B3V  C7    C8   S1    118.35  3.000
 B3V  H9    C9   C10   120.55  3.000
 B3V  H9    C9   C8    121.53  3.000
 B3V  C10   C9   C8    117.92  3.000
 B3V  H10   C10  C9    119.60  3.000
 B3V  H10   C10  C5    119.11  3.000
 B3V  C9    C10  C5    121.30  3.000
 B3V  H132  C13  H131  107.71  3.000
 B3V  H132  C13  C11   108.89  3.000
 B3V  H131  C13  C11   110.78  3.000
 B3V  H132  C13  N1    108.92  3.000
 B3V  H131  C13  N1    111.41  3.000
 B3V  C11   C13  N1    109.08  3.000
 B3V  H163  C16  H162  108.18  3.000
 B3V  H163  C16  H161  107.92  3.000
 B3V  H162  C16  H161  107.18  3.000
 B3V  H163  C16  C17   110.69  3.000
 B3V  H162  C16  C17   110.10  3.000
 B3V  H161  C16  C17   112.60  3.000
 B3V  H172  C17  H171  105.94  3.000
 B3V  H172  C17  C16   108.05  3.000
 B3V  H171  C17  C16   109.96  3.000
 B3V  H172  C17  N2    108.17  3.000
 B3V  H171  C17  N2    111.41  3.000
 B3V  C16   C17  N2    113.00  3.000
 B3V  H192  C19  H191  105.81  3.000
 B3V  H192  C19  C20   107.88  3.000
 B3V  H191  C19  C20   110.04  3.000
 B3V  H192  C19  N2    108.38  3.000
 B3V  H191  C19  N2    111.21  3.000
 B3V  C20   C19  N2    113.18  3.000
 B3V  H203  C20  H202  107.13  3.000
 B3V  H203  C20  H201  108.10  3.000
 B3V  H202  C20  H201  107.99  3.000
 B3V  H203  C20  C19   110.04  3.000
 B3V  H202  C20  C19   112.76  3.000
 B3V  H201  C20  C19   110.63  3.000
 B3V  C6    O06  C2    118.64  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
 B3V  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 B3V  CONST_02  C8    C9   C10  C5     0.00   0.0  0
 B3V  CONST_03  C9    C10  C5   C6     0.00   0.0  0
 B3V  CONST_04  C9    C8   C7   C6     0.00   0.0  0
 B3V  CONST_05  C10   C5   C6   C7     0.00   0.0  0
 B3V  CONST_06  C10   C9   C8   C7     0.00   0.0  0
 B3V  CONST_07  C6    C7   C8   S1   180.00   0.0  0
 B3V  CONST_08  C10   C9   C8   S1   180.00   0.0  0
 B3V  CONST_09  O06   C6   C7   C8   180.00   0.0  0
 B3V  CONST_10  O06   C6   C5   C10  180.00   0.0  0
 B3V  CONST_11  H7    C7   C6   C5   180.00   0.0  0
 B3V  CONST_12  H9    C9   C10  C5   180.00   0.0  0
 B3V  CONST_13  H10   C10  C5   C6   180.00   0.0  0
 B3V  CONST_14  H5    C5   C6   C7   180.00   0.0  0
 B3V  Var_01    C7    C8   S1   N1    83.26  30.0  2
 B3V  Var_02    C5    C6   O06  C2     2.09  30.0  2
 B3V  Var_03    C13   N1   S1   C8    61.15  30.0  1
 B3V  Var_04    H21C  C2   O06  C6   -62.48  30.0  3
 B3V  Var_05    N2    C11  C13  N1   175.26  30.0  3
 B3V  Var_06    C11   C13  N1   S1   167.72  30.0  3
 B3V  Var_07    C16   C17  N2   C11  -74.25  30.0  3
 B3V  Var_08    C20   C19  N2   C11  157.44  30.0  3
 B3V  Var_09    C17   N2   C11  C13  149.38  30.0  2
 B3V  Var_10    H161  C16  C17  N2    64.84  30.0  3
 B3V  Var_11    H201  C20  C19  N2   -56.50  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
 B3V  plan-1  S1   0.020
 B3V  plan-1  C5   0.020
 B3V  plan-1  C6   0.020
 B3V  plan-1  C7   0.020
 B3V  plan-1  C8   0.020
 B3V  plan-1  C9   0.020
 B3V  plan-1  C10  0.020
 B3V  plan-1  H5   0.020
 B3V  plan-1  H10  0.020
 B3V  plan-1  H7   0.020
 B3V  plan-1  H9   0.020
 B3V  plan-1  O06  0.020

