# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 18:23:58 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-(butylaminomethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNCc1ccc(cc1)[S](N)(=O)=O
#
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
 5RD  5RD  4-(butylaminomethyl)benzenesulfonamide  ligand  34  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5RD
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
 5RD  C11  C  CH2   0  -0.314  -1.8413   1.2575   0.5502
 5RD  C13  C  CH2   0  -0.248  -4.1352   0.6066   0.1670
 5RD  C14  C  CH2   0  -0.437  -5.0533  -0.5476  -0.2008
 5RD  C15  C  CH2   0  -0.421  -6.5250  -0.1537  -0.1954
 5RD  C16  C  CH3   0  -0.660  -7.4463  -1.3124  -0.5508
 5RD  C01  C  CR6   0  -0.224   2.2615   0.1026   0.1682
 5RD  C02  C  CR16  0  -0.206   1.3789  -0.1452  -0.8781
 5RD  C03  C  CR16  0  -0.277   0.0525   0.2183  -0.7399
 5RD  C04  C  CR6   0   0.102  -0.4023   0.8363   0.4265
 5RD  C05  C  CR16  0  -0.303   0.4979   1.0662   1.4598
 5RD  C06  C  CR16  0  -0.216   1.8321   0.7019   1.3408
 5RD  O08  O  OS    0  -0.653   4.5605  -0.3573   1.3200
 5RD  O09  O  OS    0  -0.668   4.0554  -1.5831  -0.7988
 5RD  N10  N  NC2   0  -0.888   4.5215   0.8472  -0.9776
 5RD  N12  N  NH1   0  -0.596  -2.7410   0.2026   0.1334
 5RD  H1   H  HCH2  0   0.219  -2.0310   1.6122   1.5743
 5RD  H2   H  HCH2  0   0.246  -2.0073   2.1205  -0.1036
 5RD  H3   H  HCH2  0   0.216  -4.2712   1.4220  -0.5510
 5RD  H4   H  HCH2  0   0.187  -4.4314   1.0092   1.1495
 5RD  H5   H  HCH2  0   0.216  -4.7757  -0.9259  -1.1894
 5RD  H6   H  HCH2  0   0.213  -4.8966  -1.3727   0.5036
 5RD  H7   H  HCH2  0   0.213  -6.7931   0.2353   0.7916
 5RD  H8   H  HCH2  0   0.213  -6.6831   0.6686  -0.8999
 5RD  H9   H  HCH3  0   0.217  -7.2219  -1.7071  -1.5435
 5RD  H10  H  HCH3  0   0.217  -7.3396  -2.1328   0.1611
 5RD  H11  H  HCH3  0   0.227  -8.4927  -1.0049  -0.5463
 5RD  H12  H  HCR6  0   0.281   1.7179  -0.6159  -1.7914
 5RD  H13  H  HCR6  0   0.262  -0.6431   0.0202  -1.5445
 5RD  H14  H  HCR6  0   0.265   0.1571   1.5311   2.3767
 5RD  H15  H  HCR6  0   0.282   2.5161   0.8821   2.1587
 5RD  H16  H  HNC2  0   0.415   4.6073   1.7315  -0.4863
 5RD  H17  H  HNC2  0   0.419   5.4108   0.5976  -1.4016
 5RD  H18  H  HNH1  0   0.342  -2.6152  -0.5945   0.7474
 5RD  S07  S  S     0   1.361   3.9565  -0.3653  -0.0063

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
 5RD  C13  N12  single    1.452  0.020  1.452
 5RD  C13  C14  single    1.520  0.020  1.520
 5RD  C11  N12  single    1.448  0.020  1.448
 5RD  C11  C04  single    1.504  0.020  1.504
 5RD  C15  C14  single    1.524  0.020  1.524
 5RD  C15  C16  single    1.522  0.020  1.522
 5RD  C04  C03  aromatic  1.396  0.020  1.396
 5RD  C04  C05  aromatic  1.390  0.020  1.390
 5RD  C03  C02  aromatic  1.382  0.020  1.382
 5RD  C05  C06  aromatic  1.388  0.020  1.388
 5RD  C02  C01  aromatic  1.391  0.020  1.391
 5RD  C06  C01  aromatic  1.385  0.020  1.385
 5RD  C01  S07  single    1.767  0.020  1.767
 5RD  N10  S07  single    1.653  0.020  1.653
 5RD  O08  S07  double    1.457  0.020  1.457
 5RD  S07  O09  double    1.456  0.020  1.456
 5RD  C11  H1   single    0.970  0.020  1.090
 5RD  C11  H2   single    0.970  0.020  1.090
 5RD  C13  H3   single    0.970  0.020  1.090
 5RD  C13  H4   single    0.970  0.020  1.090
 5RD  C14  H5   single    0.970  0.020  1.090
 5RD  C14  H6   single    0.970  0.020  1.090
 5RD  C15  H7   single    0.970  0.020  1.090
 5RD  C15  H8   single    0.970  0.020  1.090
 5RD  C16  H9   single    0.970  0.020  1.090
 5RD  C16  H10  single    0.970  0.020  1.090
 5RD  C16  H11  single    0.970  0.020  1.090
 5RD  C02  H12  single    0.930  0.020  1.080
 5RD  C03  H13  single    0.930  0.020  1.080
 5RD  C05  H14  single    0.930  0.020  1.080
 5RD  C06  H15  single    0.930  0.020  1.080
 5RD  N10  H16  single    0.890  0.020  1.040
 5RD  N10  H17  single    0.890  0.020  1.040
 5RD  N12  H18  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
 5RD  H2   C11  H1   105.99  3.000
 5RD  H2   C11  N12  107.95  3.000
 5RD  H1   C11  N12  113.31  3.000
 5RD  H2   C11  C04  108.45  3.000
 5RD  H1   C11  C04  109.37  3.000
 5RD  N12  C11  C04  111.51  3.000
 5RD  H4   C13  H3   106.21  3.000
 5RD  H4   C13  N12  112.35  3.000
 5RD  H3   C13  N12  108.14  3.000
 5RD  H4   C13  C14  109.31  3.000
 5RD  H3   C13  C14  109.38  3.000
 5RD  N12  C13  C14  111.29  3.000
 5RD  H6   C14  H5   106.50  3.000
 5RD  H6   C14  C15  109.29  3.000
 5RD  H5   C14  C15  109.73  3.000
 5RD  H6   C14  C13  109.25  3.000
 5RD  H5   C14  C13  109.14  3.000
 5RD  C15  C14  C13  112.72  3.000
 5RD  H8   C15  H7   106.16  3.000
 5RD  H8   C15  C16  109.52  3.000
 5RD  H7   C15  C16  109.44  3.000
 5RD  H8   C15  C14  109.37  3.000
 5RD  H7   C15  C14  109.38  3.000
 5RD  C16  C15  C14  112.76  3.000
 5RD  H11  C16  H10  107.64  3.000
 5RD  H11  C16  H9   107.64  3.000
 5RD  H10  C16  H9   107.53  3.000
 5RD  H11  C16  C15  111.42  3.000
 5RD  H10  C16  C15  111.14  3.000
 5RD  H9   C16  C15  111.29  3.000
 5RD  S07  C01  C06  119.70  3.000
 5RD  S07  C01  C02  119.15  3.000
 5RD  C06  C01  C02  121.14  3.000
 5RD  H12  C02  C03  119.96  3.000
 5RD  H12  C02  C01  120.91  3.000
 5RD  C03  C02  C01  119.13  3.000
 5RD  H13  C03  C04  119.53  3.000
 5RD  H13  C03  C02  119.64  3.000
 5RD  C04  C03  C02  120.84  3.000
 5RD  C05  C04  C03  118.91  3.000
 5RD  C05  C04  C11  120.81  3.000
 5RD  C03  C04  C11  120.28  3.000
 5RD  H14  C05  C06  119.19  3.000
 5RD  H14  C05  C04  119.78  3.000
 5RD  C06  C05  C04  121.03  3.000
 5RD  H15  C06  C05  119.96  3.000
 5RD  H15  C06  C01  121.09  3.000
 5RD  C05  C06  C01  118.95  3.000
 5RD  H17  N10  H16  109.99  3.000
 5RD  H17  N10  S07  111.35  3.000
 5RD  H16  N10  S07  112.55  3.000
 5RD  H18  N12  C13  108.90  3.000
 5RD  H18  N12  C11  108.74  3.000
 5RD  C13  N12  C11  112.79  3.000
 5RD  N10  S07  O09  105.69  3.000
 5RD  O09  S07  O08  118.15  3.000
 5RD  N10  S07  O08  112.89  3.000
 5RD  O09  S07  C01  109.90  3.000
 5RD  O08  S07  C01  107.83  3.000
 5RD  N10  S07  C01  101.05  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
 5RD  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 5RD  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 5RD  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 5RD  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 5RD  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 5RD  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 5RD  CONST_07  C02  C03  C04  C11   180.00   0.0  0
 5RD  CONST_08  C06  C05  C04  C11   180.00   0.0  0
 5RD  CONST_09  S07  C01  C02  C03   180.00   0.0  0
 5RD  CONST_10  S07  C01  C06  C05   180.00   0.0  0
 5RD  CONST_11  H13  C03  C02  C01   180.00   0.0  0
 5RD  CONST_12  H14  C05  C06  C01   180.00   0.0  0
 5RD  CONST_13  H15  C06  C01  C02   180.00   0.0  0
 5RD  CONST_14  H12  C02  C03  C04   180.00   0.0  0
 5RD  Var_01    N10  S07  C01  C02    77.34  30.0  2
 5RD  Var_02    N12  C11  C04  C03    47.24  30.0  3
 5RD  Var_03    C04  C11  N12  C13  -176.60  30.0  2
 5RD  Var_04    H16  N10  S07  C01    72.62  30.0  3
 5RD  Var_05    C14  C13  N12  C11  -176.81  30.0  1
 5RD  Var_06    C16  C15  C14  C13  -179.46  30.0  1
 5RD  Var_07    N12  C13  C14  C15  -179.17  30.0  2
 5RD  Var_08    H9   C16  C15  C14   -59.52  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
 5RD  plan-1  C11  0.020
 5RD  plan-1  C01  0.020
 5RD  plan-1  C02  0.020
 5RD  plan-1  C03  0.020
 5RD  plan-1  C04  0.020
 5RD  plan-1  C05  0.020
 5RD  plan-1  C06  0.020
 5RD  plan-1  H12  0.020
 5RD  plan-1  H13  0.020
 5RD  plan-1  H14  0.020
 5RD  plan-1  H15  0.020
 5RD  plan-1  S07  0.020

