# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:00:08 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (4-aminophenyl)arsonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[As](O)(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
 ASR  ASR  '(4-aminophenyl)arsonic acid'  ligand  19  11  .  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_ASR
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
 ASR  AS   AS  AS    0   1.405  -0.1960   0.1035  -1.4405
 ASR  O1   O   O     0  -0.763  -1.6626  -0.1280  -2.0641
 ASR  O2   O   O     0  -0.784   0.5738   1.6090  -1.8396
 ASR  O3   O   O     0  -0.783   0.8620  -1.1048  -2.1114
 ASR  C1   C   CR6   0  -0.241  -0.0689   0.0902   0.4323
 ASR  C2   C   CR16  0  -0.256  -1.1599  -0.3610   1.1771
 ASR  C3   C   CR16  0  -0.321  -1.0993  -0.4100   2.5541
 ASR  C4   C   CR6   0   0.350   0.0629  -0.0106   3.2360
 ASR  C5   C   CR16  0  -0.320   1.1543   0.4495   2.4768
 ASR  C6   C   CR16  0  -0.270   1.0884   0.4957   1.1010
 ASR  N7   N   NH2   0  -0.855   0.1460  -0.1008   4.5866
 ASR  HO2  H   H     0   0.488   0.6692   1.7435  -2.7934
 ASR  HO3  H   H     0   0.483   1.7679  -1.0647  -1.7753
 ASR  H2   H   HCR6  0   0.271  -2.0720  -0.6748   0.6844
 ASR  H3   H   HCR6  0   0.267  -1.9565  -0.7610   3.1154
 ASR  H5   H   HCR6  0   0.269   2.0571   0.7723   2.9802
 ASR  H6   H   HCR6  0   0.271   1.9508   0.8620   0.5578
 ASR  H71  H   HNH2  0   0.394   0.8816   0.3931   5.0625
 ASR  H72  H   HNH2  0   0.394  -0.6989  -0.2191   5.1191

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
 ASR  AS  O1   double    1.610  0.020  1.610
 ASR  AS  O2   single    1.737  0.020  1.737
 ASR  AS  O3   single    1.741  0.020  1.741
 ASR  AS  C1   single    1.877  0.020  1.877
 ASR  O2  HO2  single    0.850  0.020  0.980
 ASR  O3  HO3  single    0.850  0.020  0.980
 ASR  C1  C2   aromatic  1.396  0.020  1.396
 ASR  C1  C6   aromatic  1.397  0.020  1.397
 ASR  C2  C3   aromatic  1.379  0.020  1.379
 ASR  C2  H2   single    0.930  0.020  1.080
 ASR  C3  C4   aromatic  1.405  0.020  1.405
 ASR  C3  H3   single    0.930  0.020  1.080
 ASR  C4  C5   aromatic  1.407  0.020  1.407
 ASR  C4  N7   single    1.356  0.020  1.356
 ASR  C5  C6   aromatic  1.378  0.020  1.378
 ASR  C5  H5   single    0.930  0.020  1.080
 ASR  C6  H6   single    0.930  0.020  1.080
 ASR  N7  H71  single    0.890  0.020  1.040
 ASR  N7  H72  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
 ASR  C1   AS  O3   109.79  3.000
 ASR  C1   AS  O2   101.85  3.000
 ASR  O3   AS  O2   104.10  3.000
 ASR  C1   AS  O1   116.55  3.000
 ASR  O3   AS  O1   107.73  3.000
 ASR  O2   AS  O1   116.05  3.000
 ASR  HO2  O2  AS   112.98  3.000
 ASR  HO3  O3  AS   113.99  3.000
 ASR  C6   C1  C2   119.08  3.000
 ASR  C6   C1  AS   122.12  3.000
 ASR  C2   C1  AS   118.80  3.000
 ASR  H2   C2  C3   118.74  3.000
 ASR  H2   C2  C1   120.60  3.000
 ASR  C3   C2  C1   120.65  3.000
 ASR  H3   C3  C4   119.68  3.000
 ASR  H3   C3  C2   119.61  3.000
 ASR  C4   C3  C2   120.71  3.000
 ASR  N7   C4  C5   120.77  3.000
 ASR  N7   C4  C3   120.99  3.000
 ASR  C5   C4  C3   118.21  3.000
 ASR  H5   C5  C6   119.60  3.000
 ASR  H5   C5  C4   119.56  3.000
 ASR  C6   C5  C4   120.84  3.000
 ASR  H6   C6  C5   118.29  3.000
 ASR  H6   C6  C1   121.19  3.000
 ASR  C5   C6  C1   120.52  3.000
 ASR  H72  N7  H71  114.94  3.000
 ASR  H72  N7  C4   118.93  3.000
 ASR  H71  N7  C4   118.91  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
 ASR  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 ASR  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 ASR  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 ASR  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 ASR  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 ASR  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 ASR  CONST_07  C3   C2  C1  AS  180.00   0.0  0
 ASR  CONST_08  C5   C6  C1  AS  180.00   0.0  0
 ASR  CONST_09  N7   C4  C3  C2  180.00   0.0  0
 ASR  CONST_10  N7   C4  C5  C6  180.00   0.0  0
 ASR  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 ASR  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 ASR  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 ASR  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 ASR  CONST_15  H71  N7  C4  C3  180.00   0.0  0
 ASR  Var_01    C2   C1  AS  O1   11.95  30.0  2

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
 ASR  plan-1  AS   0.020
 ASR  plan-1  C1   0.020
 ASR  plan-1  C2   0.020
 ASR  plan-1  C3   0.020
 ASR  plan-1  C4   0.020
 ASR  plan-1  C5   0.020
 ASR  plan-1  C6   0.020
 ASR  plan-1  N7   0.020
 ASR  plan-1  H2   0.020
 ASR  plan-1  H3   0.020
 ASR  plan-1  H5   0.020
 ASR  plan-1  H6   0.020
 ASR  plan-2  C4   0.020
 ASR  plan-2  N7   0.020
 ASR  plan-2  H71  0.020
 ASR  plan-2  H72  0.020

