# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:12:37 2021
#   Inital geometry file: a 112 line input string
#   Ligand name: 5-bromanyl-~{N}-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl
#
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
 F0U  F0U  5-bromanyl-~{N}-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide  ligand  42  28  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F0U
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
 F0U  CAA  C   CH3   0  -0.733  254.7657  210.0147  304.7960
 F0U  CAB  C   CR6   0   0.065  255.9546  210.4716  304.0057
 F0U  CAC  C   CR16  0  -0.273  257.1988  209.8839  304.2033
 F0U  CAD  C   CR6   0  -0.017  258.2848  210.2842  303.4460
 F0U  CAF  C   CR16  0  -0.266  258.1644  211.2792  302.4922
 F0U  CAG  C   CR6   0  -0.034  256.9338  211.8953  302.3011
 F0U  CAH  C   C     0   0.501  256.8461  213.0620  301.3613
 F0U  CAJ  C   CH3   0  -0.517  257.3708  213.8798  299.1318
 F0U  CAL  C   CR6   0   0.292  255.8322  211.4882  303.0551
 F0U  CAN  C   C     0   0.499  253.9663  212.1756  301.6672
 F0U  CAO  C   CR5   0   0.353  252.6806  212.9048  301.6863
 F0U  CAP  C   CR15  0  -0.495  252.2290  213.9284  302.4832
 F0U  CAQ  C   CR5   0   0.119  250.9869  214.2569  301.9218
 F0U  CAU  C   CR6   0   0.516  251.6992  211.7194  299.7166
 F0U  CAV  C   CR6   0  -0.135  251.6711  210.3646  300.0280
 F0U  CAX  C   CR16  0  -0.093  251.6316  209.4523  298.9881
 F0U  CAY  C   CR16  0  -0.328  251.5992  209.9322  297.6897
 F0U  CAZ  C   CR16  0  -0.052  251.6037  211.3034  297.4870
 F0U  NAI  N   NH1   0  -0.611  257.3900  212.8624  300.1563
 F0U  NAM  N   NH1   0  -0.750  254.5679  212.0752  302.8693
 F0U  NAS  N   N     0  -0.233  250.6908  213.5141  300.8823
 F0U  NAT  N   NR5   0  -0.435  251.7304  212.6971  300.7420
 F0U  NBA  N   N     0  -0.386  251.6578  212.1742  298.4856
 F0U  OAK  O   O     0  -0.479  256.3517  214.1231  301.7119
 F0U  OBB  O   O     0  -0.435  254.4188  211.7233  300.6328
 F0U  BR   BR  BR    0   0.007  249.8189  215.5783  302.5053
 F0U  CL1  CL  CL    0  -0.120  259.8221  209.5298  303.6973
 F0U  CL2  CL  CL    0  -0.074  251.6710  209.8201  301.6599
 F0U  H1   H   HCH3  0   0.248  253.9325  209.7507  304.1429
 F0U  H2   H   HCH3  0   0.264  255.0103  209.1421  305.3979
 F0U  H3   H   HCH3  0   0.259  254.4102  210.7920  305.4758
 F0U  H4   H   HCR6  0   0.283  257.3086  209.0993  304.9404
 F0U  H5   H   HCR6  0   0.291  259.0281  211.5952  301.9225
 F0U  H6   H   HCH3  0   0.253  257.9269  213.5136  298.2739
 F0U  H7   H   HCH3  0   0.238  256.3544  214.1147  298.8116
 F0U  H8   H   HCH3  0   0.243  257.8432  214.7973  299.4797
 F0U  H9   H   HCR5  0   0.311  252.7240  214.3950  303.3184
 F0U  H10  H   HCR6  0   0.307  251.6151  208.3903  299.1904
 F0U  H11  H   HCR6  0   0.293  251.5660  209.2515  296.8512
 F0U  H12  H   HCR6  0   0.286  251.5666  211.7153  296.4865
 F0U  H13  H   HNH1  0   0.410  257.6532  211.9280  299.8900
 F0U  H14  H   HNH1  0   0.426  254.0595  212.3657  303.6914

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
 F0U  CAZ  CAY  aromatic  1.386  0.020  1.386
 F0U  CAZ  NBA  aromatic  1.326  0.020  1.326
 F0U  CAY  CAX  aromatic  1.385  0.020  1.385
 F0U  NBA  CAU  aromatic  1.313  0.020  1.313
 F0U  CAX  CAV  aromatic  1.384  0.020  1.384
 F0U  CAJ  NAI  single    1.444  0.020  1.444
 F0U  CAU  CAV  aromatic  1.390  0.020  1.390
 F0U  CAU  NAT  single    1.417  0.020  1.417
 F0U  CAV  CL2  single    1.720  0.020  1.720
 F0U  NAI  CAH  single    1.337  0.020  1.337
 F0U  NAT  NAS  aromatic  1.330  0.020  1.330
 F0U  NAT  CAO  aromatic  1.356  0.020  1.356
 F0U  OBB  CAN  double    1.216  0.020  1.216
 F0U  NAS  CAQ  aromatic  1.311  0.020  1.311
 F0U  CAH  OAK  double    1.222  0.020  1.222
 F0U  CAH  CAG  single    1.501  0.020  1.501
 F0U  CAO  CAN  single    1.478  0.020  1.478
 F0U  CAO  CAP  aromatic  1.374  0.020  1.374
 F0U  CAN  NAM  single    1.348  0.020  1.348
 F0U  CAQ  CAP  aromatic  1.402  0.020  1.402
 F0U  CAQ  BR   single    1.858  0.020  1.858
 F0U  CAG  CAF  aromatic  1.389  0.020  1.389
 F0U  CAG  CAL  aromatic  1.396  0.020  1.396
 F0U  CAF  CAD  aromatic  1.384  0.020  1.384
 F0U  NAM  CAL  single    1.406  0.020  1.406
 F0U  CAL  CAB  aromatic  1.397  0.020  1.397
 F0U  CAD  CL1  single    1.731  0.020  1.731
 F0U  CAD  CAC  aromatic  1.383  0.020  1.383
 F0U  CAB  CAC  aromatic  1.390  0.020  1.390
 F0U  CAB  CAA  single    1.499  0.020  1.499
 F0U  CAA  H1   single    0.970  0.020  1.090
 F0U  CAA  H2   single    0.970  0.020  1.090
 F0U  CAA  H3   single    0.970  0.020  1.090
 F0U  CAC  H4   single    0.930  0.020  1.080
 F0U  CAF  H5   single    0.930  0.020  1.080
 F0U  CAJ  H6   single    0.970  0.020  1.090
 F0U  CAJ  H7   single    0.970  0.020  1.090
 F0U  CAJ  H8   single    0.970  0.020  1.090
 F0U  CAP  H9   single    0.930  0.020  1.080
 F0U  CAX  H10  single    0.930  0.020  1.080
 F0U  CAY  H11  single    0.930  0.020  1.080
 F0U  CAZ  H12  single    0.930  0.020  1.080
 F0U  NAI  H13  single    0.860  0.020  1.020
 F0U  NAM  H14  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
 F0U  H3   CAA  H2   107.44  3.000
 F0U  H3   CAA  H1   107.23  3.000
 F0U  H2   CAA  H1   107.99  3.000
 F0U  H3   CAA  CAB  111.68  3.000
 F0U  H2   CAA  CAB  110.97  3.000
 F0U  H1   CAA  CAB  111.34  3.000
 F0U  CAL  CAB  CAC  118.86  3.000
 F0U  CAC  CAB  CAA  120.40  3.000
 F0U  CAL  CAB  CAA  120.73  3.000
 F0U  H4   CAC  CAD  120.21  3.000
 F0U  H4   CAC  CAB  119.62  3.000
 F0U  CAD  CAC  CAB  120.17  3.000
 F0U  CL1  CAD  CAF  119.40  3.000
 F0U  CL1  CAD  CAC  119.45  3.000
 F0U  CAF  CAD  CAC  121.15  3.000
 F0U  H5   CAF  CAG  120.34  3.000
 F0U  H5   CAF  CAD  120.24  3.000
 F0U  CAG  CAF  CAD  119.39  3.000
 F0U  CAL  CAG  CAH  121.26  3.000
 F0U  CAL  CAG  CAF  119.70  3.000
 F0U  CAH  CAG  CAF  118.86  3.000
 F0U  OAK  CAH  NAI  123.55  3.000
 F0U  OAK  CAH  CAG  121.27  3.000
 F0U  NAI  CAH  CAG  115.12  3.000
 F0U  H8   CAJ  H7   108.45  3.000
 F0U  H8   CAJ  H6   108.32  3.000
 F0U  H7   CAJ  H6   108.52  3.000
 F0U  H8   CAJ  NAI  111.17  3.000
 F0U  H7   CAJ  NAI  111.85  3.000
 F0U  H6   CAJ  NAI  108.43  3.000
 F0U  NAM  CAL  CAG  121.10  3.000
 F0U  NAM  CAL  CAB  118.19  3.000
 F0U  CAG  CAL  CAB  120.71  3.000
 F0U  OBB  CAN  NAM  124.38  3.000
 F0U  NAM  CAN  CAO  114.42  3.000
 F0U  OBB  CAN  CAO  121.20  3.000
 F0U  NAT  CAO  CAP  106.73  3.000
 F0U  CAP  CAO  CAN  131.38  3.000
 F0U  NAT  CAO  CAN  121.67  3.000
 F0U  H9   CAP  CAQ  128.03  3.000
 F0U  H9   CAP  CAO  128.43  3.000
 F0U  CAQ  CAP  CAO  103.51  3.000
 F0U  BR   CAQ  NAS  120.66  3.000
 F0U  BR   CAQ  CAP  126.72  3.000
 F0U  NAS  CAQ  CAP  112.62  3.000
 F0U  NBA  CAU  NAT  116.11  3.000
 F0U  NAT  CAU  CAV  120.70  3.000
 F0U  NBA  CAU  CAV  123.15  3.000
 F0U  CL2  CAV  CAX  120.28  3.000
 F0U  CL2  CAV  CAU  121.39  3.000
 F0U  CAX  CAV  CAU  118.33  3.000
 F0U  H10  CAX  CAY  121.03  3.000
 F0U  H10  CAX  CAV  120.48  3.000
 F0U  CAY  CAX  CAV  118.48  3.000
 F0U  H11  CAY  CAZ  120.65  3.000
 F0U  H11  CAY  CAX  120.67  3.000
 F0U  CAZ  CAY  CAX  118.68  3.000
 F0U  H12  CAZ  NBA  116.58  3.000
 F0U  H12  CAZ  CAY  120.76  3.000
 F0U  NBA  CAZ  CAY  122.66  3.000
 F0U  H13  NAI  CAJ  118.02  3.000
 F0U  H13  NAI  CAH  118.90  3.000
 F0U  CAJ  NAI  CAH  121.93  3.000
 F0U  H14  NAM  CAN  118.69  3.000
 F0U  H14  NAM  CAL  117.73  3.000
 F0U  CAN  NAM  CAL  123.38  3.000
 F0U  NAT  NAS  CAQ  104.78  3.000
 F0U  NAS  NAT  CAU  118.89  3.000
 F0U  NAS  NAT  CAO  112.36  3.000
 F0U  CAU  NAT  CAO  128.69  3.000
 F0U  CAZ  NBA  CAU  118.67  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
 F0U  CONST_01  CAF  CAG  CAL  CAB     0.00   0.0  0
 F0U  CONST_02  CAF  CAD  CAC  CAB     0.00   0.0  0
 F0U  CONST_03  CAG  CAF  CAD  CAC     0.00   0.0  0
 F0U  CONST_04  CAG  CAL  CAB  CAC     0.00   0.0  0
 F0U  CONST_05  CAL  CAG  CAF  CAD     0.00   0.0  0
 F0U  CONST_06  CAL  CAB  CAC  CAD     0.00   0.0  0
 F0U  CONST_09  CAQ  NAS  NAT  CAO     0.00   0.0  0
 F0U  CONST_10  NAS  CAQ  CAP  CAO     0.00   0.0  0
 F0U  CONST_11  CAU  NAT  CAO  CAP   180.00   0.0  0
 F0U  CONST_12  NAS  NAT  CAO  CAP     0.00   0.0  0
 F0U  CONST_13  NAT  NAS  CAQ  CAP     0.00   0.0  0
 F0U  CONST_14  CAU  NAT  NAS  CAQ   180.00   0.0  0
 F0U  CONST_15  NAT  CAO  CAP  CAQ     0.00   0.0  0
 F0U  CONST_16  CAY  CAZ  NBA  CAU     0.00   0.0  0
 F0U  CONST_17  CAY  CAX  CAV  CAU     0.00   0.0  0
 F0U  CONST_18  CAZ  CAY  CAX  CAV     0.00   0.0  0
 F0U  CONST_19  CAZ  NBA  CAU  CAV     0.00   0.0  0
 F0U  CONST_21  NBA  CAZ  CAY  CAX     0.00   0.0  0
 F0U  CONST_22  NBA  CAU  CAV  CAX     0.00   0.0  0
 F0U  CONST_23  NAT  CAU  CAV  CAX   180.00   0.0  0
 F0U  CONST_24  NAT  CAU  NBA  CAZ   180.00   0.0  0
 F0U  CONST_26  CAG  CAL  CAB  CAA   180.00   0.0  0
 F0U  CONST_27  CAD  CAC  CAB  CAA   180.00   0.0  0
 F0U  CONST_28  CAH  CAG  CAL  CAB   180.00   0.0  0
 F0U  CONST_29  CL1  CAD  CAC  CAB   180.00   0.0  0
 F0U  CONST_30  NAM  CAL  CAB  CAC   180.00   0.0  0
 F0U  CONST_31  CAH  CAG  CAF  CAD   180.00   0.0  0
 F0U  CONST_32  NAM  CAL  CAG  CAF   180.00   0.0  0
 F0U  CONST_33  CL1  CAD  CAF  CAG   180.00   0.0  0
 F0U  CONST_34  CAU  NAT  CAO  CAN     0.00   0.0  0
 F0U  CONST_35  NAS  NAT  CAO  CAN   180.00   0.0  0
 F0U  CONST_36  CAQ  CAP  CAO  CAN   180.00   0.0  0
 F0U  CONST_37  BR   CAQ  CAP  CAO   180.00   0.0  0
 F0U  CONST_38  CL2  CAV  CAX  CAY   180.00   0.0  0
 F0U  CONST_39  CL2  CAV  CAU  NAT     0.00   0.0  0
 F0U  CONST_40  BR   CAQ  NAS  NAT   180.00   0.0  0
 F0U  CONST_41  CL2  CAV  CAU  NBA   180.00   0.0  0
 F0U  CONST_42  H5   CAF  CAD  CAC   180.00   0.0  0
 F0U  CONST_43  H4   CAC  CAD  CAF   180.00   0.0  0
 F0U  CONST_44  H12  CAZ  NBA  CAU   180.00   0.0  0
 F0U  CONST_45  H10  CAX  CAV  CAU   180.00   0.0  0
 F0U  CONST_46  H11  CAY  CAX  CAV   180.00   0.0  0
 F0U  CONST_47  H9   CAP  CAQ  NAS   180.00   0.0  0
 F0U  CONST_48  CAO  CAN  NAM  CAL   180.00   0.0  0
 F0U  CONST_52  CAJ  NAI  CAH  CAG   180.00   0.0  0
 F0U  CONST_53  OBB  CAN  NAM  CAL     0.00   0.0  0
 F0U  CONST_54  H13  NAI  CAH  CAG     0.00   0.0  0
 F0U  CONST_55  OAK  CAH  NAI  CAJ     0.00   0.0  0
 F0U  Var_01    NAI  CAH  CAG  CAF    50.22  30.0  2
 F0U  Var_02    OBB  CAN  CAO  CAP  -149.04  30.0  2
 F0U  Var_03    H1   CAA  CAB  CAC  -126.88  30.0  2
 F0U  Var_04    H6   CAJ  NAI  CAH   176.22  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
 F0U  plan-1  CAN  0.020
 F0U  plan-1  CAO  0.020
 F0U  plan-1  CAP  0.020
 F0U  plan-1  CAQ  0.020
 F0U  plan-1  CAU  0.020
 F0U  plan-1  NAS  0.020
 F0U  plan-1  NAT  0.020
 F0U  plan-1  BR   0.020
 F0U  plan-1  H9   0.020
 F0U  plan-2  CAA  0.020
 F0U  plan-2  CAB  0.020
 F0U  plan-2  CAC  0.020
 F0U  plan-2  CAD  0.020
 F0U  plan-2  CAF  0.020
 F0U  plan-2  CAG  0.020
 F0U  plan-2  CAH  0.020
 F0U  plan-2  CAL  0.020
 F0U  plan-2  NAM  0.020
 F0U  plan-2  CL1  0.020
 F0U  plan-2  H4   0.020
 F0U  plan-2  H5   0.020
 F0U  plan-3  CAU  0.020
 F0U  plan-3  CAV  0.020
 F0U  plan-3  CAX  0.020
 F0U  plan-3  CAY  0.020
 F0U  plan-3  CAZ  0.020
 F0U  plan-3  NAT  0.020
 F0U  plan-3  NBA  0.020
 F0U  plan-3  CL2  0.020
 F0U  plan-3  H10  0.020
 F0U  plan-3  H11  0.020
 F0U  plan-3  H12  0.020
 F0U  plan-4  CAG  0.020
 F0U  plan-4  CAH  0.020
 F0U  plan-4  CAJ  0.020
 F0U  plan-4  NAI  0.020
 F0U  plan-4  OAK  0.020
 F0U  plan-4  H13  0.020
 F0U  plan-5  CAL  0.020
 F0U  plan-5  CAN  0.020
 F0U  plan-5  CAO  0.020
 F0U  plan-5  NAM  0.020
 F0U  plan-5  OBB  0.020
 F0U  plan-5  H14  0.020

