# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 22:34:21 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(NC(=O)c2ccc(Br)cc2)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
 1CK  1CK  4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide  ligand  26  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1CK
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
 1CK  N1I   N   N     0  -0.323  -4.1561  -1.4071  -0.4560
 1CK  N1J   N   NH1   0  -0.733  -2.1071  -0.3736  -0.1438
 1CK  N1K   N   NR15  0  -0.472  -5.4408  -1.0591  -0.3708
 1CK  CAA   C   CH3   0  -0.732  -6.9689   0.8373   0.1453
 1CK  OAB   O   O     0  -0.461  -1.6353   1.7983   0.2899
 1CK  CAD   C   CR16  0  -0.214   2.4593   1.0717  -0.2715
 1CK  CAE   C   CR16  0  -0.211   2.0374  -1.2156   0.3839
 1CK  CAF   C   CR16  0  -0.259   1.0974   1.3203  -0.2500
 1CK  CAG   C   CR16  0  -0.286   0.6757  -0.9545   0.3875
 1CK  CAH   C   CR15  0  -0.542  -4.3655   0.7610   0.1423
 1CK  CAL   C   C     0   0.528  -1.2615   0.6557   0.0863
 1CK  CAM   C   CR5   0   0.398  -5.6258   0.2225  -0.0180
 1CK  CAN   C   CR6   0  -0.112   2.9183  -0.1988   0.0477
 1CK  CAO   C   CR6   0  -0.035   0.1916   0.3106   0.0655
 1CK  CAP   C   CR5   0   0.475  -3.4958  -0.3090  -0.1453
 1CK  HN1J  H   HNH1  0   0.417  -1.7269  -1.2713  -0.4041
 1CK  HAA   H   HCH3  0   0.260  -7.5286   0.3654   0.9540
 1CK  HAAA  H   HCH3  0   0.261  -6.8698   1.8947   0.3788
 1CK  HAAB  H   HCH3  0   0.259  -7.5647   0.7476  -0.7635
 1CK  HAD   H   HCR6  0   0.287   3.1460   1.8654  -0.5324
 1CK  HAE   H   HCR6  0   0.289   2.3942  -2.2011   0.6496
 1CK  HAF   H   HCR6  0   0.274   0.7407   2.3119  -0.4934
 1CK  HAG   H   HCR6  0   0.274   0.0073  -1.7563   0.6744
 1CK  HAH   H   HCR5  0   0.271  -4.1276   1.7701   0.4226
 1CK  H10   H   HNR5  0   0.418  -6.1516  -1.7433  -0.5739
 1CK  BRAC  BR  BR    0  -0.028   4.7706  -0.5459   0.0315

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
 1CK  N1J  HN1J  single    0.860  0.020  1.020
 1CK  N1K  N1I   aromatic  1.334  0.020  1.334
 1CK  CAA  CAM   single    1.486  0.020  1.486
 1CK  CAA  HAA   single    0.970  0.020  1.090
 1CK  CAA  HAAA  single    0.970  0.020  1.090
 1CK  CAA  HAAB  single    0.970  0.020  1.090
 1CK  OAB  CAL   double    1.219  0.020  1.219
 1CK  CAD  CAN   aromatic  1.388  0.020  1.388
 1CK  CAD  HAD   single    0.930  0.020  1.080
 1CK  CAE  HAE   single    0.930  0.020  1.080
 1CK  CAF  CAD   aromatic  1.385  0.020  1.385
 1CK  CAF  CAO   aromatic  1.393  0.020  1.393
 1CK  CAF  HAF   single    0.930  0.020  1.080
 1CK  CAG  CAE   aromatic  1.387  0.020  1.387
 1CK  CAG  HAG   single    0.930  0.020  1.080
 1CK  CAH  CAP   aromatic  1.409  0.020  1.409
 1CK  CAH  HAH   single    0.930  0.020  1.080
 1CK  CAL  N1J   single    1.352  0.020  1.352
 1CK  CAL  CAO   single    1.494  0.020  1.494
 1CK  CAM  N1K   aromatic  1.342  0.020  1.342
 1CK  CAM  CAH   aromatic  1.380  0.020  1.380
 1CK  CAN  BRAC  single    1.885  0.020  1.885
 1CK  CAN  CAE   aromatic  1.387  0.020  1.387
 1CK  CAO  CAG   aromatic  1.392  0.020  1.392
 1CK  CAP  N1I   aromatic  1.319  0.020  1.319
 1CK  CAP  N1J   single    1.390  0.020  1.390
 1CK  N1K  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
 1CK  CAP   N1I  N1K   104.48  3.000
 1CK  HN1J  N1J  CAP   114.67  3.000
 1CK  CAP   N1J  CAL   126.13  3.000
 1CK  HN1J  N1J  CAL   119.06  3.000
 1CK  H10   N1K  CAM   127.18  3.000
 1CK  H10   N1K  N1I   119.31  3.000
 1CK  CAM   N1K  N1I   113.50  3.000
 1CK  HAAB  CAA  HAAA  107.98  3.000
 1CK  HAAB  CAA  HAA   107.57  3.000
 1CK  HAAA  CAA  HAA   107.95  3.000
 1CK  HAAB  CAA  CAM   111.61  3.000
 1CK  HAAA  CAA  CAM   110.10  3.000
 1CK  HAA   CAA  CAM   111.48  3.000
 1CK  HAD   CAD  CAN   121.15  3.000
 1CK  HAD   CAD  CAF   119.77  3.000
 1CK  CAN   CAD  CAF   119.08  3.000
 1CK  HAE   CAE  CAN   121.22  3.000
 1CK  CAN   CAE  CAG   119.11  3.000
 1CK  HAE   CAE  CAG   119.67  3.000
 1CK  HAF   CAF  CAO   120.08  3.000
 1CK  HAF   CAF  CAD   119.05  3.000
 1CK  CAO   CAF  CAD   120.87  3.000
 1CK  HAG   CAG  CAO   121.30  3.000
 1CK  CAO   CAG  CAE   120.79  3.000
 1CK  HAG   CAG  CAE   117.88  3.000
 1CK  HAH   CAH  CAP   129.07  3.000
 1CK  HAH   CAH  CAM   126.82  3.000
 1CK  CAP   CAH  CAM   104.11  3.000
 1CK  CAO   CAL  OAB   121.14  3.000
 1CK  CAO   CAL  N1J   115.48  3.000
 1CK  OAB   CAL  N1J   123.38  3.000
 1CK  CAH   CAM  CAA   130.63  3.000
 1CK  CAH   CAM  N1K   106.09  3.000
 1CK  CAA   CAM  N1K   123.27  3.000
 1CK  CAE   CAN  CAD   121.12  3.000
 1CK  CAE   CAN  BRAC  119.43  3.000
 1CK  CAD   CAN  BRAC  119.45  3.000
 1CK  CAL   CAO  CAG   123.02  3.000
 1CK  CAG   CAO  CAF   119.02  3.000
 1CK  CAL   CAO  CAF   117.93  3.000
 1CK  CAH   CAP  N1J   130.68  3.000
 1CK  N1J   CAP  N1I   117.51  3.000
 1CK  CAH   CAP  N1I   111.81  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
 1CK  CONST_01  CAH   CAM  N1K  N1I     0.00   0.0  0
 1CK  CONST_02  CAM   CAH  CAP  N1I     0.00   0.0  0
 1CK  CONST_03  CAH   CAP  N1I  N1K     0.00   0.0  0
 1CK  CONST_04  CAP   CAH  CAM  N1K     0.00   0.0  0
 1CK  CONST_05  CAG   CAE  CAN  CAD     0.00   0.0  0
 1CK  CONST_06  CAG   CAO  CAF  CAD     0.00   0.0  0
 1CK  CONST_07  CAF   CAO  CAG  CAE     0.00   0.0  0
 1CK  CONST_08  CAF   CAD  CAN  CAE     0.00   0.0  0
 1CK  CONST_09  CAP   N1I  N1K  CAM     0.00   0.0  0
 1CK  CONST_10  CAO   CAF  CAD  CAN     0.00   0.0  0
 1CK  CONST_11  CAO   CAG  CAE  CAN     0.00   0.0  0
 1CK  CONST_12  CAA   CAM  N1K  N1I   180.00   0.0  0
 1CK  CONST_13  CAM   CAH  CAP  N1J   180.00   0.0  0
 1CK  CONST_14  N1K   N1I  CAP  N1J   180.00   0.0  0
 1CK  CONST_15  CAP   CAH  CAM  CAA   180.00   0.0  0
 1CK  CONST_16  CAF   CAD  CAN  BRAC  180.00   0.0  0
 1CK  CONST_17  CAG   CAE  CAN  BRAC  180.00   0.0  0
 1CK  CONST_18  CAL   CAO  CAF  CAD   180.00   0.0  0
 1CK  CONST_19  CAL   CAO  CAG  CAE   180.00   0.0  0
 1CK  CONST_20  HAH   CAH  CAP  N1I   180.00   0.0  0
 1CK  CONST_21  HAE   CAE  CAN  CAD   180.00   0.0  0
 1CK  CONST_22  HAD   CAD  CAN  CAE   180.00   0.0  0
 1CK  CONST_23  HAG   CAG  CAO  CAF   180.00   0.0  0
 1CK  CONST_24  HAF   CAF  CAO  CAG   180.00   0.0  0
 1CK  CONST_25  H10   N1K  CAM  CAH   180.00   0.0  0
 1CK  CONST_26  CAP   N1J  CAL  CAO   180.00   0.0  0
 1CK  CONST_27  CAL   N1J  CAP  N1I   180.00   0.0  0
 1CK  CONST_28  CAL   N1J  CAP  CAH     0.00   0.0  0
 1CK  CONST_29  HN1J  N1J  CAP  N1I     0.00   0.0  0
 1CK  CONST_30  CAP   N1J  CAL  OAB     0.00   0.0  0
 1CK  Var_01    CAF   CAO  CAL  N1J   154.32  30.0  2
 1CK  Var_02    HAA   CAA  CAM  N1K    63.40  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
 1CK  plan-1  N1I   0.020
 1CK  plan-1  N1J   0.020
 1CK  plan-1  N1K   0.020
 1CK  plan-1  CAA   0.020
 1CK  plan-1  CAH   0.020
 1CK  plan-1  CAM   0.020
 1CK  plan-1  CAP   0.020
 1CK  plan-1  HAH   0.020
 1CK  plan-1  H10   0.020
 1CK  plan-2  CAD   0.020
 1CK  plan-2  CAE   0.020
 1CK  plan-2  CAF   0.020
 1CK  plan-2  CAG   0.020
 1CK  plan-2  CAL   0.020
 1CK  plan-2  CAN   0.020
 1CK  plan-2  CAO   0.020
 1CK  plan-2  HAD   0.020
 1CK  plan-2  HAE   0.020
 1CK  plan-2  HAF   0.020
 1CK  plan-2  HAG   0.020
 1CK  plan-2  BRAC  0.020
 1CK  plan-3  N1J   0.020
 1CK  plan-3  OAB   0.020
 1CK  plan-3  CAL   0.020
 1CK  plan-3  CAO   0.020
 1CK  plan-3  CAP   0.020
 1CK  plan-3  HN1J  0.020

