# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:33:04 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)NC(=O)C2CC2
#
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
 RV1  RV1  N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide  ligand  28  16  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RV1
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
 RV1  C    C  CR6   0   0.368  -3.2918  -1.1639   0.0394
 RV1  N    N  NH2   0  -0.855  -4.3589  -1.9904   0.0901
 RV1  O    O  OS    0  -0.635   0.5215   2.0262  -1.5297
 RV1  S    S  S     0   1.390   0.2015   1.7242  -0.1490
 RV1  C1   C  CR16  0  -0.327  -2.9007  -0.4203   1.1700
 RV1  N1   N  NC1   0  -0.825   1.5046   0.9034   0.5343
 RV1  O1   O  OS    0  -0.655  -0.0268   2.8101   0.7897
 RV1  C2   C  CR16  0  -0.215  -1.8400   0.4534   1.1050
 RV1  O2   O  O     0  -0.449   1.6299  -0.7181  -1.0327
 RV1  C3   C  CR6   0  -0.252  -1.1352   0.6078  -0.0886
 RV1  C4   C  CR16  0  -0.202  -1.5014  -0.1226  -1.2163
 RV1  C5   C  CR16  0  -0.330  -2.5646  -0.9952  -1.1540
 RV1  C6   C  C     0   0.636   2.0547  -0.2318  -0.0054
 RV1  C7   C  CH1   0  -0.423   3.1834  -0.7897   0.7715
 RV1  C8   C  CH2   0  -0.461   3.3555  -2.2883   0.7765
 RV1  C9   C  CH2   0  -0.461   4.2997  -1.4508   0.0009
 RV1  HN   H  HNH2  0   0.399  -4.7637  -2.2296   0.9786
 RV1  HNA  H  HNH2  0   0.399  -4.5155  -2.6504  -0.6518
 RV1  H1   H  HCR6  0   0.272  -3.4451  -0.5311   2.0993
 RV1  HN1  H  HNC1  0   0.440   1.8262   1.2606   1.4256
 RV1  H2   H  HCR6  0   0.281  -1.5668   1.0152   1.9888
 RV1  H4   H  HCR6  0   0.277  -0.9624  -0.0125  -2.1464
 RV1  H5   H  HCR6  0   0.271  -2.8465  -1.5575  -2.0355
 RV1  H7   H  HCH1  0   0.292   3.4595  -0.2620   1.6762
 RV1  H8   H  HCH2  0   0.270   3.6918  -2.7280   1.7056
 RV1  H8A  H  HCH2  0   0.264   2.6235  -2.8720   0.2340
 RV1  H9   H  HCH2  0   0.264   4.2187  -1.4545  -1.0782
 RV1  H9A  H  HCH2  0   0.271   5.3006  -1.3022   0.3825

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
 RV1  C   N    single    1.351  0.020  1.351
 RV1  C   C1   aromatic  1.409  0.020  1.409
 RV1  C   C5   aromatic  1.408  0.020  1.408
 RV1  O   S    double    1.449  0.020  1.449
 RV1  S   N1   single    1.685  0.020  1.685
 RV1  S   O1   double    1.453  0.020  1.453
 RV1  S   C3   single    1.743  0.020  1.743
 RV1  C1  C2   aromatic  1.376  0.020  1.376
 RV1  N1  C6   single    1.372  0.020  1.372
 RV1  C2  C3   aromatic  1.395  0.020  1.395
 RV1  O2  C6   double    1.213  0.020  1.213
 RV1  C3  C4   aromatic  1.393  0.020  1.393
 RV1  C4  C5   aromatic  1.377  0.020  1.377
 RV1  C6  C7   single    1.479  0.020  1.479
 RV1  C7  C8   single    1.509  0.020  1.509
 RV1  C7  C9   single    1.509  0.020  1.509
 RV1  C8  C9   single    1.481  0.020  1.481
 RV1  N   HN   single    0.890  0.020  1.040
 RV1  N   HNA  single    0.890  0.020  1.040
 RV1  C1  H1   single    0.930  0.020  1.080
 RV1  N1  HN1  single    0.860  0.020  1.020
 RV1  C2  H2   single    0.930  0.020  1.080
 RV1  C4  H4   single    0.930  0.020  1.080
 RV1  C5  H5   single    0.930  0.020  1.080
 RV1  C7  H7   single    0.970  0.020  1.090
 RV1  C8  H8   single    0.970  0.020  1.090
 RV1  C8  H8A  single    0.970  0.020  1.090
 RV1  C9  H9   single    0.970  0.020  1.090
 RV1  C9  H9A  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
 RV1  C5   C   C1  118.28  3.000
 RV1  C5   C   N   120.88  3.000
 RV1  C1   C   N   120.81  3.000
 RV1  HNA  N   HN  115.69  3.000
 RV1  HNA  N   C   119.80  3.000
 RV1  HN   N   C   119.80  3.000
 RV1  C3   S   O1  109.62  3.000
 RV1  C3   S   N1  105.49  3.000
 RV1  O1   S   N1  102.92  3.000
 RV1  C3   S   O   109.63  3.000
 RV1  O1   S   O   119.62  3.000
 RV1  N1   S   O   108.49  3.000
 RV1  H1   C1  C2  119.55  3.000
 RV1  H1   C1  C   119.69  3.000
 RV1  C2   C1  C   120.76  3.000
 RV1  HN1  N1  C6  120.71  3.000
 RV1  HN1  N1  S   115.51  3.000
 RV1  C6   N1  S   123.62  3.000
 RV1  H2   C2  C3  120.92  3.000
 RV1  H2   C2  C1  119.06  3.000
 RV1  C3   C2  C1  120.02  3.000
 RV1  C4   C3  C2  120.14  3.000
 RV1  C4   C3  S   120.64  3.000
 RV1  C2   C3  S   119.23  3.000
 RV1  H4   C4  C5  119.25  3.000
 RV1  H4   C4  C3  120.83  3.000
 RV1  C5   C4  C3  119.92  3.000
 RV1  H5   C5  C4  119.55  3.000
 RV1  H5   C5  C   119.57  3.000
 RV1  C4   C5  C   120.88  3.000
 RV1  C7   C6  O2  124.10  3.000
 RV1  C7   C6  N1  114.29  3.000
 RV1  O2   C6  N1  121.61  3.000
 RV1  H7   C7  C9  116.83  3.000
 RV1  H7   C7  C8  116.88  3.000
 RV1  C9   C7  C8   58.80  3.000
 RV1  H7   C7  C6  116.71  3.000
 RV1  C9   C7  C6  117.48  3.000
 RV1  C8   C7  C6  117.60  3.000
 RV1  H8A  C8  H8  114.95  3.000
 RV1  H8A  C8  C9  118.27  3.000
 RV1  H8   C8  C9  118.78  3.000
 RV1  H8A  C8  C7  117.20  3.000
 RV1  H8   C8  C7  116.24  3.000
 RV1  C9   C8  C7   60.61  3.000
 RV1  H9A  C9  H9  114.93  3.000
 RV1  H9A  C9  C8  118.87  3.000
 RV1  H9   C9  C8  118.19  3.000
 RV1  H9A  C9  C7  116.38  3.000
 RV1  H9   C9  C7  117.09  3.000
 RV1  C8   C9  C7   60.58  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
 RV1  CONST_01  C3   C2  C1  C      0.00   0.0  0
 RV1  CONST_02  C3   C4  C5  C      0.00   0.0  0
 RV1  CONST_03  C4   C5  C   C1     0.00   0.0  0
 RV1  CONST_04  C4   C3  C2  C1     0.00   0.0  0
 RV1  CONST_05  C5   C   C1  C2     0.00   0.0  0
 RV1  CONST_06  C5   C4  C3  C2     0.00   0.0  0
 RV1  CONST_07  C2   C1  C   N    180.00   0.0  0
 RV1  CONST_08  C4   C5  C   N    180.00   0.0  0
 RV1  CONST_09  C1   C2  C3  S    180.00   0.0  0
 RV1  CONST_10  C5   C4  C3  S    180.00   0.0  0
 RV1  CONST_11  H2   C2  C1  C    180.00   0.0  0
 RV1  CONST_12  H4   C4  C5  C    180.00   0.0  0
 RV1  CONST_13  H5   C5  C   C1   180.00   0.0  0
 RV1  CONST_14  H1   C1  C2  C3   180.00   0.0  0
 RV1  CONST_15  HN   N   C   C1     0.00   0.0  0
 RV1  CONST_16  HNA  N   C   C1   180.00   0.0  0
 RV1  CONST_17  C7   C6  N1  S    180.00   0.0  0
 RV1  CONST_18  HN1  N1  C6  C7     0.00   0.0  0
 RV1  CONST_19  O2   C6  N1  S      0.00   0.0  0
 RV1  Var_01    C9   C8  C7  C6   106.98  30.0  1
 RV1  Var_02    H9   C9  C8  C7  -106.91  30.0  1
 RV1  Var_03    C2   C3  S   O   -162.99  30.0  2
 RV1  Var_04    C8   C7  C6  N1   146.79  30.0  3
 RV1  Var_05    C6   N1  S   C3    63.61  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
 RV1  chir_01  C7  C6  C8  C9  both

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
 RV1  plan-1  C    0.020
 RV1  plan-1  N    0.020
 RV1  plan-1  S    0.020
 RV1  plan-1  C1   0.020
 RV1  plan-1  C2   0.020
 RV1  plan-1  C3   0.020
 RV1  plan-1  C4   0.020
 RV1  plan-1  C5   0.020
 RV1  plan-1  H1   0.020
 RV1  plan-1  H2   0.020
 RV1  plan-1  H4   0.020
 RV1  plan-1  H5   0.020
 RV1  plan-2  C    0.020
 RV1  plan-2  N    0.020
 RV1  plan-2  HN   0.020
 RV1  plan-2  HNA  0.020
 RV1  plan-3  S    0.020
 RV1  plan-3  N1   0.020
 RV1  plan-3  O2   0.020
 RV1  plan-3  C6   0.020
 RV1  plan-3  C7   0.020
 RV1  plan-3  HN1  0.020

