# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:10:07 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: N-(2-chlorophenyl)-4-(1H-pyrrol-1-yl)-1,3,5-triazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1Nc2ncnc(n2)n3cccc3
#
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
 WI4  WI4  N-(2-chlorophenyl)-4-(1H-pyrrol-1-yl)-1,3,5-triazin-2-amine  ligand  29  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WI4
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
 WI4  CL   CL  CL    0  -0.108   2.7930  -2.2349   0.5807
 WI4  CAJ  C   CR6   0  -0.116   3.2215  -0.6290   0.0905
 WI4  CAI  C   CR16  0  -0.214   4.5541  -0.2512   0.1258
 WI4  CAA  C   CR16  0  -0.268   4.9111   1.0347  -0.2465
 WI4  CAB  C   CR16  0  -0.249   3.9330   1.9250  -0.6677
 WI4  CAC  C   CR16  0  -0.281   2.6050   1.5367  -0.7209
 WI4  CAK  C   CR6   0   0.418   2.2244   0.2537  -0.3303
 WI4  NAL  N   NH1   0  -0.750   0.9003  -0.1876  -0.3983
 WI4  CAM  C   CR6   0   0.624  -0.2126   0.4903  -0.0581
 WI4  NAN  N   N     0  -0.486  -1.3621  -0.1637  -0.2395
 WI4  NAD  N   N     0  -0.452  -0.1151   1.7262   0.4353
 WI4  CAE  C   CR16  0   0.109  -1.2703   2.2835   0.7393
 WI4  NAF  N   N     0  -0.464  -2.4673   1.7399   0.6002
 WI4  CAO  C   CR6   0   0.670  -2.4399   0.5061   0.1054
 WI4  NAP  N   NR5   0  -0.534  -3.6544  -0.1279  -0.0633
 WI4  CAQ  C   CR15  0  -0.037  -4.8881   0.4143   0.2375
 WI4  CAR  C   CR15  0  -0.353  -5.8350  -0.5125  -0.0673
 WI4  CAH  C   CR15  0  -0.350  -5.1615  -1.6677  -0.5725
 WI4  CAG  C   CR15  0  -0.040  -3.8278  -1.4045  -0.5588
 WI4  HAI  H   HCR6  0   0.283   5.3046  -0.9587   0.4512
 WI4  HAA  H   HCR6  0   0.270   5.9500   1.3330  -0.2127
 WI4  HAB  H   HCR6  0   0.269   4.2042   2.9261  -0.9741
 WI4  HAC  H   HCR6  0   0.280   1.8560   2.2310  -1.0716
 WI4  HAE  H   HCR6  0   0.278  -1.2351   3.2878   1.1471
 WI4  HAQ  H   HCR5  0   0.290  -4.9751   1.4084   0.6394
 WI4  HAG  H   HCR5  0   0.290  -2.9852  -2.0046  -0.8548
 WI4  HAR  H   HCR5  0   0.255  -6.8990  -0.3870   0.0554
 WI4  HAH  H   HCR5  0   0.256  -5.6164  -2.5859  -0.9079
 WI4  H10  H   HNH1  0   0.412   0.7433  -1.1500  -0.6616

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
 WI4  CL   CAJ  single    1.733  0.020  1.733
 WI4  CAJ  CAI  aromatic  1.386  0.020  1.386
 WI4  CAJ  CAK  aromatic  1.397  0.020  1.397
 WI4  CAI  CAA  aromatic  1.386  0.020  1.386
 WI4  CAI  HAI  single    0.930  0.020  1.080
 WI4  CAA  CAB  aromatic  1.388  0.020  1.388
 WI4  CAA  HAA  single    0.930  0.020  1.080
 WI4  CAB  CAC  aromatic  1.385  0.020  1.385
 WI4  CAB  HAB  single    0.930  0.020  1.080
 WI4  CAC  CAK  aromatic  1.394  0.020  1.394
 WI4  CAC  HAC  single    0.930  0.020  1.080
 WI4  CAK  NAL  single    1.397  0.020  1.397
 WI4  NAL  CAM  single    1.347  0.020  1.347
 WI4  CAM  NAN  aromatic  1.335  0.020  1.335
 WI4  CAM  NAD  aromatic  1.334  0.020  1.334
 WI4  CAO  NAN  aromatic  1.315  0.020  1.315
 WI4  NAD  CAE  aromatic  1.318  0.020  1.318
 WI4  CAE  NAF  aromatic  1.322  0.020  1.322
 WI4  CAE  HAE  single    0.930  0.020  1.080
 WI4  NAF  CAO  aromatic  1.330  0.020  1.330
 WI4  CAO  NAP  single    1.380  0.020  1.380
 WI4  NAP  CAQ  aromatic  1.381  0.020  1.381
 WI4  NAP  CAG  aromatic  1.380  0.020  1.380
 WI4  CAQ  CAR  aromatic  1.360  0.020  1.360
 WI4  CAQ  HAQ  single    0.930  0.020  1.080
 WI4  CAR  CAH  aromatic  1.429  0.020  1.429
 WI4  CAR  HAR  single    0.930  0.020  1.080
 WI4  CAH  CAG  aromatic  1.360  0.020  1.360
 WI4  CAH  HAH  single    0.930  0.020  1.080
 WI4  CAG  HAG  single    0.930  0.020  1.080
 WI4  NAL  H10  single    0.860  0.020  1.020

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
 WI4  CAK  CAJ  CAI  121.47  3.000
 WI4  CAK  CAJ  CL   119.63  3.000
 WI4  CAI  CAJ  CL   118.90  3.000
 WI4  HAI  CAI  CAA  120.61  3.000
 WI4  HAI  CAI  CAJ  119.78  3.000
 WI4  CAA  CAI  CAJ  119.61  3.000
 WI4  HAA  CAA  CAB  120.63  3.000
 WI4  HAA  CAA  CAI  119.68  3.000
 WI4  CAB  CAA  CAI  119.69  3.000
 WI4  HAB  CAB  CAC  119.29  3.000
 WI4  HAB  CAB  CAA  120.19  3.000
 WI4  CAC  CAB  CAA  120.51  3.000
 WI4  HAC  CAC  CAK  119.56  3.000
 WI4  HAC  CAC  CAB  119.83  3.000
 WI4  CAK  CAC  CAB  120.61  3.000
 WI4  NAL  CAK  CAC  122.39  3.000
 WI4  NAL  CAK  CAJ  119.45  3.000
 WI4  CAC  CAK  CAJ  118.11  3.000
 WI4  H10  NAL  CAM  114.65  3.000
 WI4  H10  NAL  CAK  117.44  3.000
 WI4  CAM  NAL  CAK  127.72  3.000
 WI4  NAD  CAM  NAN  124.54  3.000
 WI4  NAD  CAM  NAL  119.95  3.000
 WI4  NAN  CAM  NAL  115.51  3.000
 WI4  CAO  NAN  CAM  114.87  3.000
 WI4  CAE  NAD  CAM  114.39  3.000
 WI4  HAE  CAE  NAF  116.73  3.000
 WI4  HAE  CAE  NAD  116.73  3.000
 WI4  NAF  CAE  NAD  126.54  3.000
 WI4  CAO  NAF  CAE  113.71  3.000
 WI4  NAP  CAO  NAF  116.97  3.000
 WI4  NAP  CAO  NAN  117.07  3.000
 WI4  NAF  CAO  NAN  125.95  3.000
 WI4  CAG  NAP  CAQ  109.22  3.000
 WI4  CAG  NAP  CAO  125.39  3.000
 WI4  CAQ  NAP  CAO  125.39  3.000
 WI4  HAQ  CAQ  CAR  131.10  3.000
 WI4  HAQ  CAQ  NAP  121.10  3.000
 WI4  CAR  CAQ  NAP  107.80  3.000
 WI4  HAR  CAR  CAH  126.81  3.000
 WI4  HAR  CAR  CAQ  125.61  3.000
 WI4  CAH  CAR  CAQ  107.58  3.000
 WI4  HAH  CAH  CAG  125.59  3.000
 WI4  HAH  CAH  CAR  126.82  3.000
 WI4  CAG  CAH  CAR  107.59  3.000
 WI4  HAG  CAG  CAH  131.11  3.000
 WI4  HAG  CAG  NAP  121.08  3.000
 WI4  CAH  CAG  NAP  107.81  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
 WI4  CONST_01  CAB  CAA  CAI  CAJ    0.00   0.0  0
 WI4  CONST_02  CAB  CAC  CAK  CAJ    0.00   0.0  0
 WI4  CONST_03  CAC  CAK  CAJ  CAI    0.00   0.0  0
 WI4  CONST_04  CAC  CAB  CAA  CAI    0.00   0.0  0
 WI4  CONST_05  CAK  CAJ  CAI  CAA    0.00   0.0  0
 WI4  CONST_06  CAK  CAC  CAB  CAA    0.00   0.0  0
 WI4  CONST_07  NAF  CAO  NAN  CAM    0.00   0.0  0
 WI4  CONST_08  NAP  CAO  NAN  CAM  180.00   0.0  0
 WI4  CONST_09  NAF  CAE  NAD  CAM    0.00   0.0  0
 WI4  CONST_10  CAE  NAD  CAM  NAN    0.00   0.0  0
 WI4  CONST_11  CAE  NAF  CAO  NAN    0.00   0.0  0
 WI4  CONST_12  CAQ  NAP  CAO  NAN  180.00   0.0  0
 WI4  CONST_13  CAG  NAP  CAO  NAN    0.00   0.0  0
 WI4  CONST_14  CAO  NAN  CAM  NAD    0.00   0.0  0
 WI4  CONST_15  CAO  NAF  CAE  NAD    0.00   0.0  0
 WI4  CONST_16  NAP  CAO  NAF  CAE  180.00   0.0  0
 WI4  CONST_17  CAQ  NAP  CAO  NAF    0.00   0.0  0
 WI4  CONST_18  CAG  NAP  CAO  NAF  180.00   0.0  0
 WI4  CONST_19  CAR  CAQ  NAP  CAO  180.00   0.0  0
 WI4  CONST_20  CAH  CAG  NAP  CAO  180.00   0.0  0
 WI4  CONST_21  CAH  CAR  CAQ  NAP    0.00   0.0  0
 WI4  CONST_22  CAR  CAH  CAG  NAP    0.00   0.0  0
 WI4  CONST_23  CAH  CAG  NAP  CAQ    0.00   0.0  0
 WI4  CONST_24  CAG  CAH  CAR  CAQ    0.00   0.0  0
 WI4  CONST_25  CAG  NAP  CAQ  CAR    0.00   0.0  0
 WI4  CONST_26  CAA  CAI  CAJ  CL   180.00   0.0  0
 WI4  CONST_27  CAC  CAK  CAJ  CL   180.00   0.0  0
 WI4  CONST_28  NAL  CAK  CAJ  CAI  180.00   0.0  0
 WI4  CONST_29  NAL  CAK  CAC  CAB  180.00   0.0  0
 WI4  CONST_30  CAO  NAN  CAM  NAL  180.00   0.0  0
 WI4  CONST_31  CAE  NAD  CAM  NAL  180.00   0.0  0
 WI4  CONST_32  HAA  CAA  CAI  CAJ  180.00   0.0  0
 WI4  CONST_33  HAC  CAC  CAK  CAJ  180.00   0.0  0
 WI4  CONST_34  HAB  CAB  CAA  CAI  180.00   0.0  0
 WI4  CONST_35  HAI  CAI  CAA  CAB  180.00   0.0  0
 WI4  CONST_36  HAE  CAE  NAD  CAM  180.00   0.0  0
 WI4  CONST_37  HAQ  CAQ  NAP  CAO    0.00   0.0  0
 WI4  CONST_38  HAG  CAG  NAP  CAO    0.00   0.0  0
 WI4  CONST_39  HAR  CAR  CAQ  NAP  180.00   0.0  0
 WI4  CONST_40  HAH  CAH  CAG  NAP  180.00   0.0  0
 WI4  Var_01    CAM  NAL  CAK  CAJ  140.46  30.0  2
 WI4  Var_02    NAN  CAM  NAL  CAK  179.13  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
 WI4  plan-1  CAO  0.020
 WI4  plan-1  NAP  0.020
 WI4  plan-1  CAQ  0.020
 WI4  plan-1  CAR  0.020
 WI4  plan-1  CAH  0.020
 WI4  plan-1  CAG  0.020
 WI4  plan-1  HAQ  0.020
 WI4  plan-1  HAG  0.020
 WI4  plan-1  HAR  0.020
 WI4  plan-1  HAH  0.020
 WI4  plan-2  CL   0.020
 WI4  plan-2  CAJ  0.020
 WI4  plan-2  CAI  0.020
 WI4  plan-2  CAA  0.020
 WI4  plan-2  CAB  0.020
 WI4  plan-2  CAC  0.020
 WI4  plan-2  CAK  0.020
 WI4  plan-2  NAL  0.020
 WI4  plan-2  HAI  0.020
 WI4  plan-2  HAA  0.020
 WI4  plan-2  HAB  0.020
 WI4  plan-2  HAC  0.020
 WI4  plan-3  NAL  0.020
 WI4  plan-3  CAM  0.020
 WI4  plan-3  NAN  0.020
 WI4  plan-3  NAD  0.020
 WI4  plan-3  CAE  0.020
 WI4  plan-3  NAF  0.020
 WI4  plan-3  CAO  0.020
 WI4  plan-3  NAP  0.020
 WI4  plan-3  HAE  0.020

