# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun 11 00:17:38 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1cc2c(cn1)n(Cc3ccc(F)cc3)c4ccccc24
#
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
 ZZW  ZZW  9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carboxamide  ligand  39  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZZW
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
 ZZW  OAA   O  O     0  -0.469   4.9000   0.1046   1.3644
 ZZW  OAB   O  OH1   0  -0.542   5.6446   2.6401   0.7537
 ZZW  CAD   C  CR16  0  -0.267  -0.4695  -4.6526   0.5719
 ZZW  CAE   C  CR16  0  -0.262  -1.6597  -4.3470  -0.1024
 ZZW  CAF   C  CR16  0  -0.397  -3.3791   3.0553  -0.4415
 ZZW  CAG   C  CR16  0  -0.397  -3.7734   1.3064   1.1808
 ZZW  CAH   C  CR16  0  -0.298  -2.7114   2.1394  -1.2449
 ZZW  CAI   C  CR16  0  -0.263  -3.1076   0.4079   0.3627
 ZZW  CAJ   C  CR16  0  -0.362   0.5388  -3.7140   0.6786
 ZZW  CAK   C  CR16  0  -0.310  -1.8725  -3.1098  -0.6829
 ZZW  CAL   C  CR16  0  -0.089   0.9192   0.9419  -0.9354
 ZZW  CAM   C  CR16  0  -0.420   2.4116  -0.9098   0.4818
 ZZW  CAN   C  CH2   0  -0.425  -1.8542  -0.1715  -1.7485
 ZZW  NAO   N  N     0  -0.446   2.1182   1.2636  -0.4964
 ZZW  NAP   N  NH1   0  -0.386   4.5480   2.0308   0.2246
 ZZW  CAQ   C  C     0   0.513   4.1927   0.8118   0.6657
 ZZW  CAR   C  CR6   0   0.519  -3.8986   2.6176   0.7593
 ZZW  CAS   C  CR6   0   0.112  -2.5706   0.8126  -0.8573
 ZZW  CAT   C  CR6   0   0.086   2.8457   0.3724   0.1893
 ZZW  CAU   C  CR56  0   0.050   0.3480  -2.4597   0.1021
 ZZW  CAV   C  CR56  0   0.196   1.1523  -1.2720   0.0263
 ZZW  CAW   C  CR56  0   0.358  -0.8520  -2.1674  -0.5762
 ZZW  CAX   C  CR56  0   0.261   0.3977  -0.3277  -0.6942
 ZZW  NAY   N  NR5   0  -0.627  -0.7983  -0.8778  -1.0591
 ZZW  HOAB  H  HOH1  0   0.479   6.3610   2.5010   0.1207
 ZZW  HAD   H  HCR6  0   0.259  -0.3445  -5.6322   1.0135
 ZZW  HAE   H  HCR6  0   0.265  -2.4355  -5.0982  -0.1713
 ZZW  HAF   H  HCR6  0   0.283  -3.4840   4.0889  -0.7440
 ZZW  HAG   H  HCR6  0   0.283  -4.1907   0.9914   2.1279
 ZZW  HAH   H  HCR6  0   0.269  -2.2907   2.4730  -2.1857
 ZZW  HAI   H  HCR6  0   0.264  -3.0112  -0.6202   0.6906
 ZZW  HAJ   H  HCR6  0   0.256   1.4577  -3.9475   1.2016
 ZZW  HAK   H  HCR6  0   0.274  -2.8001  -2.8953  -1.1976
 ZZW  HAL   H  HCR6  0   0.275   0.3695   1.7005  -1.4809
 ZZW  HAM   H  HCR6  0   0.268   3.0341  -1.5927   1.0438
 ZZW  HAN   H  HCH2  0   0.299  -2.5482  -0.9122  -2.1464
 ZZW  HANA  H  HCH2  0   0.293  -1.4342   0.3401  -2.6161
 ZZW  HNAP  H  HNH1  0   0.413   3.8728   2.6413  -0.2153
 ZZW  FAC   F  F     0  -0.315  -4.5463   3.4912   1.5468

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
 ZZW  OAA  CAQ   double    1.220  0.020  1.220
 ZZW  OAB  NAP   single    1.362  0.020  1.362
 ZZW  OAB  HOAB  single    0.850  0.020  0.980
 ZZW  FAC  CAR   single    1.343  0.020  1.343
 ZZW  CAD  CAE   aromatic  1.402  0.020  1.402
 ZZW  CAD  CAJ   aromatic  1.382  0.020  1.382
 ZZW  CAD  HAD   single    0.930  0.020  1.080
 ZZW  CAE  CAK   aromatic  1.383  0.020  1.383
 ZZW  CAE  HAE   single    0.930  0.020  1.080
 ZZW  CAF  CAH   aromatic  1.389  0.020  1.389
 ZZW  CAF  CAR   aromatic  1.380  0.020  1.380
 ZZW  CAF  HAF   single    0.930  0.020  1.080
 ZZW  CAG  CAI   aromatic  1.386  0.020  1.386
 ZZW  CAG  CAR   aromatic  1.383  0.020  1.383
 ZZW  CAG  HAG   single    0.930  0.020  1.080
 ZZW  CAH  CAS   aromatic  1.389  0.020  1.389
 ZZW  CAH  HAH   single    0.930  0.020  1.080
 ZZW  CAI  CAS   aromatic  1.393  0.020  1.393
 ZZW  CAI  HAI   single    0.930  0.020  1.080
 ZZW  CAJ  CAU   aromatic  1.394  0.020  1.394
 ZZW  CAJ  HAJ   single    0.930  0.020  1.080
 ZZW  CAK  CAW   aromatic  1.393  0.020  1.393
 ZZW  CAK  HAK   single    0.930  0.020  1.080
 ZZW  CAL  NAO   aromatic  1.317  0.020  1.317
 ZZW  CAL  CAX   aromatic  1.393  0.020  1.393
 ZZW  CAL  HAL   single    0.930  0.020  1.080
 ZZW  CAM  CAT   aromatic  1.385  0.020  1.385
 ZZW  CAM  CAV   aromatic  1.387  0.020  1.387
 ZZW  CAM  HAM   single    0.930  0.020  1.080
 ZZW  CAN  CAS   single    1.509  0.020  1.509
 ZZW  CAN  NAY   single    1.445  0.020  1.445
 ZZW  CAN  HAN   single    0.970  0.020  1.090
 ZZW  CAN  HANA  single    0.970  0.020  1.090
 ZZW  NAO  CAT   aromatic  1.339  0.020  1.339
 ZZW  NAP  CAQ   single    1.344  0.020  1.344
 ZZW  NAP  HNAP  single    0.890  0.020  1.040
 ZZW  CAQ  CAT   single    1.495  0.020  1.495
 ZZW  CAU  CAV   aromatic  1.436  0.020  1.436
 ZZW  CAU  CAW   aromatic  1.409  0.020  1.409
 ZZW  CAV  CAX   aromatic  1.407  0.020  1.407
 ZZW  CAW  NAY   aromatic  1.378  0.020  1.378
 ZZW  CAX  NAY   aromatic  1.366  0.020  1.366

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
 ZZW  HOAB  OAB  NAP  106.15  3.000
 ZZW  HAD   CAD  CAJ  119.96  3.000
 ZZW  HAD   CAD  CAE  119.47  3.000
 ZZW  CAJ   CAD  CAE  120.57  3.000
 ZZW  HAE   CAE  CAK  118.95  3.000
 ZZW  HAE   CAE  CAD  119.21  3.000
 ZZW  CAK   CAE  CAD  121.84  3.000
 ZZW  HAF   CAF  CAR  120.65  3.000
 ZZW  HAF   CAF  CAH  120.97  3.000
 ZZW  CAR   CAF  CAH  118.37  3.000
 ZZW  HAG   CAG  CAR  120.53  3.000
 ZZW  HAG   CAG  CAI  120.89  3.000
 ZZW  CAR   CAG  CAI  118.58  3.000
 ZZW  HAH   CAH  CAS  119.81  3.000
 ZZW  HAH   CAH  CAF  119.07  3.000
 ZZW  CAS   CAH  CAF  121.13  3.000
 ZZW  HAI   CAI  CAS  120.42  3.000
 ZZW  HAI   CAI  CAG  118.65  3.000
 ZZW  CAS   CAI  CAG  120.93  3.000
 ZZW  HAJ   CAJ  CAU  120.67  3.000
 ZZW  HAJ   CAJ  CAD  120.67  3.000
 ZZW  CAU   CAJ  CAD  118.66  3.000
 ZZW  HAK   CAK  CAW  122.02  3.000
 ZZW  HAK   CAK  CAE  120.58  3.000
 ZZW  CAW   CAK  CAE  117.41  3.000
 ZZW  HAL   CAL  CAX  122.34  3.000
 ZZW  HAL   CAL  NAO  117.29  3.000
 ZZW  CAX   CAL  NAO  120.38  3.000
 ZZW  HAM   CAM  CAV  121.89  3.000
 ZZW  HAM   CAM  CAT  120.93  3.000
 ZZW  CAV   CAM  CAT  117.18  3.000
 ZZW  HANA  CAN  HAN  105.87  3.000
 ZZW  HANA  CAN  NAY  109.09  3.000
 ZZW  HAN   CAN  NAY  107.88  3.000
 ZZW  HANA  CAN  CAS  110.28  3.000
 ZZW  HAN   CAN  CAS  110.89  3.000
 ZZW  NAY   CAN  CAS  112.57  3.000
 ZZW  CAT   NAO  CAL  120.18  3.000
 ZZW  HNAP  NAP  CAQ  120.92  3.000
 ZZW  HNAP  NAP  OAB  115.90  3.000
 ZZW  CAQ   NAP  OAB  119.42  3.000
 ZZW  CAT   CAQ  NAP  113.59  3.000
 ZZW  CAT   CAQ  OAA  122.31  3.000
 ZZW  NAP   CAQ  OAA  124.08  3.000
 ZZW  CAG   CAR  CAF  122.14  3.000
 ZZW  CAG   CAR  FAC  118.80  3.000
 ZZW  CAF   CAR  FAC  119.06  3.000
 ZZW  CAN   CAS  CAI  120.73  3.000
 ZZW  CAN   CAS  CAH  120.41  3.000
 ZZW  CAI   CAS  CAH  118.86  3.000
 ZZW  CAQ   CAT  NAO  117.20  3.000
 ZZW  CAQ   CAT  CAM  119.16  3.000
 ZZW  NAO   CAT  CAM  123.64  3.000
 ZZW  CAW   CAU  CAV  106.25  3.000
 ZZW  CAW   CAU  CAJ  120.16  3.000
 ZZW  CAV   CAU  CAJ  133.58  3.000
 ZZW  CAX   CAV  CAU  106.36  3.000
 ZZW  CAX   CAV  CAM  118.67  3.000
 ZZW  CAU   CAV  CAM  134.98  3.000
 ZZW  NAY   CAW  CAU  109.25  3.000
 ZZW  NAY   CAW  CAK  129.40  3.000
 ZZW  CAU   CAW  CAK  121.35  3.000
 ZZW  NAY   CAX  CAV  109.63  3.000
 ZZW  NAY   CAX  CAL  130.41  3.000
 ZZW  CAV   CAX  CAL  119.95  3.000
 ZZW  CAX   NAY  CAW  108.50  3.000
 ZZW  CAX   NAY  CAN  124.77  3.000
 ZZW  CAW   NAY  CAN  126.58  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
 ZZW  CONST_01  CAW   CAK  CAE  CAD    0.00   0.0  0
 ZZW  CONST_02  CAV   CAU  CAJ  CAD  180.00   0.0  0
 ZZW  CONST_03  CAW   CAU  CAJ  CAD    0.00   0.0  0
 ZZW  CONST_04  CAU   CAJ  CAD  CAE    0.00   0.0  0
 ZZW  CONST_05  CAU   CAW  CAK  CAE    0.00   0.0  0
 ZZW  CONST_06  NAY   CAW  CAK  CAE  180.00   0.0  0
 ZZW  CONST_07  CAI   CAS  CAH  CAF    0.00   0.0  0
 ZZW  CONST_08  CAI   CAG  CAR  CAF    0.00   0.0  0
 ZZW  CONST_09  CAH   CAS  CAI  CAG    0.00   0.0  0
 ZZW  CONST_10  CAH   CAF  CAR  CAG    0.00   0.0  0
 ZZW  CONST_11  CAK   CAE  CAD  CAJ    0.00   0.0  0
 ZZW  CONST_12  CAM   CAV  CAU  CAJ    0.00   0.0  0
 ZZW  CONST_13  CAX   CAV  CAU  CAJ  180.00   0.0  0
 ZZW  CONST_14  CAK   CAW  CAU  CAJ    0.00   0.0  0
 ZZW  CONST_15  NAY   CAW  CAU  CAJ  180.00   0.0  0
 ZZW  CONST_16  CAV   CAU  CAW  CAK  180.00   0.0  0
 ZZW  CONST_17  CAX   NAY  CAW  CAK  180.00   0.0  0
 ZZW  CONST_18  CAM   CAT  NAO  CAL    0.00   0.0  0
 ZZW  CONST_19  CAM   CAV  CAX  CAL    0.00   0.0  0
 ZZW  CONST_20  CAU   CAV  CAX  CAL  180.00   0.0  0
 ZZW  CONST_21  CAW   NAY  CAX  CAL  180.00   0.0  0
 ZZW  CONST_22  CAW   CAU  CAV  CAM  180.00   0.0  0
 ZZW  CONST_23  NAY   CAX  CAV  CAM  180.00   0.0  0
 ZZW  CONST_24  CAV   CAX  CAL  NAO    0.00   0.0  0
 ZZW  CONST_25  NAY   CAX  CAL  NAO  180.00   0.0  0
 ZZW  CONST_26  CAV   CAM  CAT  NAO    0.00   0.0  0
 ZZW  CONST_27  CAS   CAH  CAF  CAR    0.00   0.0  0
 ZZW  CONST_28  CAS   CAI  CAG  CAR    0.00   0.0  0
 ZZW  CONST_29  CAU   CAV  CAM  CAT  180.00   0.0  0
 ZZW  CONST_30  CAX   CAV  CAM  CAT    0.00   0.0  0
 ZZW  CONST_31  CAX   CAL  NAO  CAT    0.00   0.0  0
 ZZW  CONST_32  NAY   CAX  CAV  CAU    0.00   0.0  0
 ZZW  CONST_33  CAX   NAY  CAW  CAU    0.00   0.0  0
 ZZW  CONST_34  NAY   CAW  CAU  CAV    0.00   0.0  0
 ZZW  CONST_35  CAW   NAY  CAX  CAV    0.00   0.0  0
 ZZW  CONST_36  CAX   CAV  CAU  CAW    0.00   0.0  0
 ZZW  CONST_37  CAH   CAF  CAR  FAC  180.00   0.0  0
 ZZW  CONST_38  CAI   CAG  CAR  FAC  180.00   0.0  0
 ZZW  CONST_39  CAN   CAS  CAH  CAF  180.00   0.0  0
 ZZW  CONST_40  CAN   CAS  CAI  CAG  180.00   0.0  0
 ZZW  CONST_41  CAN   NAY  CAW  CAK    0.00   0.0  0
 ZZW  CONST_42  CAQ   CAT  NAO  CAL  180.00   0.0  0
 ZZW  CONST_43  CAN   NAY  CAX  CAL    0.00   0.0  0
 ZZW  CONST_44  CAU   CAW  NAY  CAN  180.00   0.0  0
 ZZW  CONST_45  CAV   CAX  NAY  CAN  180.00   0.0  0
 ZZW  CONST_46  CAV   CAM  CAT  CAQ  180.00   0.0  0
 ZZW  CONST_47  HAK   CAK  CAE  CAD  180.00   0.0  0
 ZZW  CONST_48  HAJ   CAJ  CAD  CAE  180.00   0.0  0
 ZZW  CONST_49  HAG   CAG  CAR  CAF  180.00   0.0  0
 ZZW  CONST_50  HAF   CAF  CAR  CAG  180.00   0.0  0
 ZZW  CONST_51  HAI   CAI  CAS  CAH  180.00   0.0  0
 ZZW  CONST_52  HAH   CAH  CAS  CAI  180.00   0.0  0
 ZZW  CONST_53  HAE   CAE  CAD  CAJ  180.00   0.0  0
 ZZW  CONST_54  HAD   CAD  CAE  CAK  180.00   0.0  0
 ZZW  CONST_55  HAM   CAM  CAT  NAO  180.00   0.0  0
 ZZW  CONST_56  HAL   CAL  NAO  CAT  180.00   0.0  0
 ZZW  CONST_57  CAT   CAQ  NAP  OAB  180.00   0.0  0
 ZZW  CONST_58  HNAP  NAP  CAQ  CAT    0.00   0.0  0
 ZZW  CONST_59  OAB   NAP  CAQ  OAA    0.00   0.0  0
 ZZW  Var_01    NAY   CAN  CAS  CAH  127.02  30.0  1
 ZZW  Var_02    CAW   NAY  CAN  CAS  102.16  30.0  2
 ZZW  Var_03    CAM   CAT  CAQ  OAA   -3.86  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
 ZZW  plan-1  CAF   0.020
 ZZW  plan-1  CAG   0.020
 ZZW  plan-1  CAH   0.020
 ZZW  plan-1  CAI   0.020
 ZZW  plan-1  CAN   0.020
 ZZW  plan-1  CAR   0.020
 ZZW  plan-1  CAS   0.020
 ZZW  plan-1  HAF   0.020
 ZZW  plan-1  HAG   0.020
 ZZW  plan-1  HAH   0.020
 ZZW  plan-1  HAI   0.020
 ZZW  plan-1  FAC   0.020
 ZZW  plan-2  CAD   0.020
 ZZW  plan-2  CAE   0.020
 ZZW  plan-2  CAJ   0.020
 ZZW  plan-2  CAK   0.020
 ZZW  plan-2  CAL   0.020
 ZZW  plan-2  CAM   0.020
 ZZW  plan-2  CAN   0.020
 ZZW  plan-2  NAO   0.020
 ZZW  plan-2  CAQ   0.020
 ZZW  plan-2  CAT   0.020
 ZZW  plan-2  CAU   0.020
 ZZW  plan-2  CAV   0.020
 ZZW  plan-2  CAW   0.020
 ZZW  plan-2  CAX   0.020
 ZZW  plan-2  NAY   0.020
 ZZW  plan-2  HAD   0.020
 ZZW  plan-2  HAE   0.020
 ZZW  plan-2  HAJ   0.020
 ZZW  plan-2  HAK   0.020
 ZZW  plan-2  HAL   0.020
 ZZW  plan-2  HAM   0.020
 ZZW  plan-3  OAA   0.020
 ZZW  plan-3  OAB   0.020
 ZZW  plan-3  NAP   0.020
 ZZW  plan-3  CAQ   0.020
 ZZW  plan-3  CAT   0.020
 ZZW  plan-3  HNAP  0.020

