# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 03:49:43 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
#
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
 1TM  1TM  4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol  ligand  33  20  .  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_1TM
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
 1TM  CAO  C  CR16  0  -0.287  -2.6386  -0.3386   0.7681
 1TM  CAP  C  CR16  0  -0.355  -3.3047  -1.5518   0.6632
 1TM  CAQ  C  CR6   0   0.425  -2.8844  -2.4995  -0.2618
 1TM  OAT  O  OH1   0  -0.693  -3.4838  -3.7003  -0.4077
 1TM  CAR  C  CR16  0  -0.368  -1.7957  -2.2124  -1.0831
 1TM  CAS  C  CR16  0  -0.161  -1.1466  -0.9960  -0.9747
 1TM  CAN  C  CR6   0  -0.058  -1.5468  -0.0325  -0.0443
 1TM  CAJ  C  CR5   0  -0.239  -0.8521   1.2517   0.0760
 1TM  CAK  C  CR5   0   0.455  -1.4414   2.5405   0.1619
 1TM  NAM  N  NH2   0  -0.871  -2.7938   2.8272   0.2249
 1TM  NAL  N  N     0  -0.400  -0.5300   3.4903   0.2061
 1TM  NAA  N  NR15  0  -0.474   0.6429   2.8440   0.1427
 1TM  CAB  C  CR5   0   0.353   0.5114   1.5076   0.0817
 1TM  CAC  C  CR6   0   0.068   1.6712   0.6212   0.0262
 1TM  CAD  C  CR16  0  -0.274   1.7066  -0.5667   0.7524
 1TM  CAE  C  CR16  0  -0.367   2.8125  -1.4007   0.7044
 1TM  CAF  C  CR6   0   0.395   3.9118  -1.0603  -0.0782
 1TM  OAI  O  OH1   0  -0.666   5.0149  -1.8306  -0.1552
 1TM  CAG  C  CR16  0  -0.368   3.8934   0.1316  -0.8030
 1TM  CAH  C  CR16  0  -0.269   2.7865   0.9503  -0.7494
 1TM  H1   H  HCR6  0   0.259  -2.9770   0.3730   1.5106
 1TM  H2   H  HCR6  0   0.243  -4.1479  -1.7456   1.3165
 1TM  H3   H  HOH1  0   0.458  -4.2488  -3.7680   0.1749
 1TM  H4   H  HCR6  0   0.240  -1.4665  -2.9414  -1.8132
 1TM  H5   H  HCR6  0   0.260  -0.3134  -0.7922  -1.6357
 1TM  H6   H  HNH2  0   0.390  -3.3648   2.1941  -0.3166
 1TM  H7   H  HNH2  0   0.391  -3.0054   3.7805  -0.0328
 1TM  H9   H  HCR6  0   0.264   0.8680  -0.8451   1.3774
 1TM  H10  H  HCR6  0   0.249   2.8169  -2.3129   1.2904
 1TM  H11  H  HOH1  0   0.478   4.8608  -2.6700   0.2935
 1TM  H12  H  HCR6  0   0.267   4.7461   0.4013  -1.4137
 1TM  H13  H  HCR6  0   0.282   2.7809   1.8569  -1.3428
 1TM  H8   H  HNR5  0   0.374   1.4942   3.3614   0.2947

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
 1TM  OAT  CAQ  single    1.350  0.020  1.350
 1TM  CAP  CAQ  aromatic  1.389  0.020  1.389
 1TM  CAP  CAO  aromatic  1.388  0.020  1.388
 1TM  CAQ  CAR  aromatic  1.394  0.020  1.394
 1TM  CAO  CAN  aromatic  1.395  0.020  1.395
 1TM  CAR  CAS  aromatic  1.383  0.020  1.383
 1TM  CAN  CAS  aromatic  1.398  0.020  1.398
 1TM  CAN  CAJ  single    1.465  0.020  1.465
 1TM  CAJ  CAB  aromatic  1.387  0.020  1.387
 1TM  CAJ  CAK  aromatic  1.420  0.020  1.420
 1TM  NAM  CAK  single    1.384  0.020  1.384
 1TM  CAD  CAE  aromatic  1.386  0.020  1.386
 1TM  CAD  CAC  aromatic  1.393  0.020  1.393
 1TM  CAE  CAF  aromatic  1.392  0.020  1.392
 1TM  CAC  CAB  single    1.461  0.020  1.461
 1TM  CAC  CAH  aromatic  1.398  0.020  1.398
 1TM  CAB  NAA  aromatic  1.344  0.020  1.344
 1TM  CAK  NAL  aromatic  1.317  0.020  1.317
 1TM  CAF  CAG  aromatic  1.395  0.020  1.395
 1TM  CAF  OAI  single    1.348  0.020  1.348
 1TM  CAH  CAG  aromatic  1.378  0.020  1.378
 1TM  NAA  NAL  aromatic  1.341  0.020  1.341
 1TM  CAO  H1   single    0.930  0.020  1.080
 1TM  CAP  H2   single    0.930  0.020  1.080
 1TM  OAT  H3   single    0.850  0.020  0.980
 1TM  CAR  H4   single    0.930  0.020  1.080
 1TM  CAS  H5   single    0.930  0.020  1.080
 1TM  NAM  H6   single    0.890  0.020  1.040
 1TM  NAM  H7   single    0.890  0.020  1.040
 1TM  CAD  H9   single    0.930  0.020  1.080
 1TM  CAE  H10  single    0.930  0.020  1.080
 1TM  OAI  H11  single    0.850  0.020  0.980
 1TM  CAG  H12  single    0.930  0.020  1.080
 1TM  CAH  H13  single    0.930  0.020  1.080
 1TM  NAA  H8   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
 1TM  H1   CAO  CAN  119.99  3.000
 1TM  H1   CAO  CAP  118.44  3.000
 1TM  CAN  CAO  CAP  121.57  3.000
 1TM  H2   CAP  CAQ  120.97  3.000
 1TM  H2   CAP  CAO  118.94  3.000
 1TM  CAQ  CAP  CAO  120.09  3.000
 1TM  CAR  CAQ  OAT  117.80  3.000
 1TM  CAR  CAQ  CAP  119.21  3.000
 1TM  OAT  CAQ  CAP  122.98  3.000
 1TM  H3   OAT  CAQ  110.46  3.000
 1TM  H4   CAR  CAS  120.14  3.000
 1TM  H4   CAR  CAQ  119.74  3.000
 1TM  CAS  CAR  CAQ  120.11  3.000
 1TM  H5   CAS  CAN  119.79  3.000
 1TM  H5   CAS  CAR  118.61  3.000
 1TM  CAN  CAS  CAR  121.60  3.000
 1TM  CAJ  CAN  CAS  121.54  3.000
 1TM  CAJ  CAN  CAO  121.05  3.000
 1TM  CAS  CAN  CAO  117.42  3.000
 1TM  CAB  CAJ  CAK  103.90  3.000
 1TM  CAK  CAJ  CAN  127.15  3.000
 1TM  CAB  CAJ  CAN  128.91  3.000
 1TM  NAL  CAK  NAM  121.69  3.000
 1TM  NAL  CAK  CAJ  111.68  3.000
 1TM  NAM  CAK  CAJ  126.62  3.000
 1TM  H7   NAM  H6   109.66  3.000
 1TM  H7   NAM  CAK  112.87  3.000
 1TM  H6   NAM  CAK  113.47  3.000
 1TM  NAA  NAL  CAK  104.84  3.000
 1TM  H8   NAA  CAB  126.87  3.000
 1TM  H8   NAA  NAL  118.97  3.000
 1TM  CAB  NAA  NAL  113.32  3.000
 1TM  CAC  CAB  NAA  121.82  3.000
 1TM  NAA  CAB  CAJ  106.24  3.000
 1TM  CAC  CAB  CAJ  131.93  3.000
 1TM  CAH  CAC  CAD  118.02  3.000
 1TM  CAH  CAC  CAB  120.78  3.000
 1TM  CAD  CAC  CAB  121.19  3.000
 1TM  H9   CAD  CAE  118.91  3.000
 1TM  H9   CAD  CAC  120.05  3.000
 1TM  CAE  CAD  CAC  121.03  3.000
 1TM  H10  CAE  CAF  120.43  3.000
 1TM  H10  CAE  CAD  119.39  3.000
 1TM  CAF  CAE  CAD  120.17  3.000
 1TM  CAG  CAF  OAI  118.00  3.000
 1TM  OAI  CAF  CAE  122.61  3.000
 1TM  CAG  CAF  CAE  119.39  3.000
 1TM  H11  OAI  CAF  109.88  3.000
 1TM  H12  CAG  CAH  120.44  3.000
 1TM  H12  CAG  CAF  119.69  3.000
 1TM  CAH  CAG  CAF  119.87  3.000
 1TM  H13  CAH  CAG  118.68  3.000
 1TM  H13  CAH  CAC  119.78  3.000
 1TM  CAG  CAH  CAC  121.52  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
 1TM  CONST_01  CAR  CAQ  CAP  CAO    0.00  0.0  0
 1TM  CONST_02  CAR  CAS  CAN  CAO    0.00  0.0  0
 1TM  CONST_05  CAS  CAR  CAQ  CAP    0.00  0.0  0
 1TM  CONST_06  CAS  CAN  CAO  CAP    0.00  0.0  0
 1TM  CONST_07  CAJ  CAN  CAO  CAP  180.00  0.0  0
 1TM  CONST_08  CAN  CAO  CAP  CAQ    0.00  0.0  0
 1TM  CONST_09  CAN  CAS  CAR  CAQ    0.00  0.0  0
 1TM  CONST_10  CAJ  CAN  CAS  CAR  180.00  0.0  0
 1TM  CONST_13  CAC  CAB  CAJ  CAN    0.00  0.0  0
 1TM  CONST_14  NAA  CAB  CAJ  CAN  180.00  0.0  0
 1TM  CONST_15  NAL  CAK  CAJ  CAN  180.00  0.0  0
 1TM  CONST_18  NAL  NAA  CAB  CAJ    0.00  0.0  0
 1TM  CONST_19  NAA  NAL  CAK  CAJ    0.00  0.0  0
 1TM  CONST_20  CAC  CAB  CAJ  CAK  180.00  0.0  0
 1TM  CONST_21  NAA  CAB  CAJ  CAK    0.00  0.0  0
 1TM  CONST_22  CAB  NAA  NAL  CAK    0.00  0.0  0
 1TM  CONST_23  CAB  CAJ  CAK  NAL    0.00  0.0  0
 1TM  CONST_24  CAC  CAB  NAA  NAL  180.00  0.0  0
 1TM  CONST_27  CAE  CAD  CAC  CAB  180.00  0.0  0
 1TM  CONST_28  CAG  CAH  CAC  CAB  180.00  0.0  0
 1TM  CONST_29  CAF  CAE  CAD  CAC    0.00  0.0  0
 1TM  CONST_30  CAF  CAG  CAH  CAC    0.00  0.0  0
 1TM  CONST_31  CAG  CAF  CAE  CAD    0.00  0.0  0
 1TM  CONST_32  CAG  CAH  CAC  CAD    0.00  0.0  0
 1TM  CONST_33  CAH  CAC  CAD  CAE    0.00  0.0  0
 1TM  CONST_34  CAH  CAG  CAF  CAE    0.00  0.0  0
 1TM  CONST_35  OAT  CAQ  CAP  CAO  180.00  0.0  0
 1TM  CONST_36  CAS  CAR  CAQ  OAT  180.00  0.0  0
 1TM  CONST_37  NAM  CAK  CAJ  CAN    0.00  0.0  0
 1TM  CONST_38  CAB  CAJ  CAK  NAM  180.00  0.0  0
 1TM  CONST_39  NAA  NAL  CAK  NAM  180.00  0.0  0
 1TM  CONST_40  OAI  CAF  CAE  CAD  180.00  0.0  0
 1TM  CONST_41  CAH  CAG  CAF  OAI  180.00  0.0  0
 1TM  CONST_42  H5   CAS  CAN  CAO  180.00  0.0  0
 1TM  CONST_43  H4   CAR  CAQ  CAP  180.00  0.0  0
 1TM  CONST_44  H1   CAO  CAP  CAQ  180.00  0.0  0
 1TM  CONST_45  H2   CAP  CAQ  CAR  180.00  0.0  0
 1TM  CONST_46  H8   NAA  CAB  CAJ  180.00  0.0  0
 1TM  CONST_47  H9   CAD  CAC  CAB    0.00  0.0  0
 1TM  CONST_48  H13  CAH  CAC  CAB    0.00  0.0  0
 1TM  CONST_49  H10  CAE  CAD  CAC  180.00  0.0  0
 1TM  CONST_50  H12  CAG  CAH  CAC  180.00  0.0  0

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
 1TM  plan-1  CAN  0.020
 1TM  plan-1  CAJ  0.020
 1TM  plan-1  CAK  0.020
 1TM  plan-1  NAM  0.020
 1TM  plan-1  NAL  0.020
 1TM  plan-1  NAA  0.020
 1TM  plan-1  CAB  0.020
 1TM  plan-1  CAC  0.020
 1TM  plan-1  H8   0.020
 1TM  plan-2  CAO  0.020
 1TM  plan-2  CAP  0.020
 1TM  plan-2  CAQ  0.020
 1TM  plan-2  OAT  0.020
 1TM  plan-2  CAR  0.020
 1TM  plan-2  CAS  0.020
 1TM  plan-2  CAN  0.020
 1TM  plan-2  CAJ  0.020
 1TM  plan-2  H1   0.020
 1TM  plan-2  H2   0.020
 1TM  plan-2  H4   0.020
 1TM  plan-2  H5   0.020
 1TM  plan-3  CAB  0.020
 1TM  plan-3  CAC  0.020
 1TM  plan-3  CAD  0.020
 1TM  plan-3  CAE  0.020
 1TM  plan-3  CAF  0.020
 1TM  plan-3  OAI  0.020
 1TM  plan-3  CAG  0.020
 1TM  plan-3  CAH  0.020
 1TM  plan-3  H9   0.020
 1TM  plan-3  H10  0.020
 1TM  plan-3  H12  0.020
 1TM  plan-3  H13  0.020
 1TM  plan-4  CAK  0.020
 1TM  plan-4  NAM  0.020
 1TM  plan-4  H6   0.020
 1TM  plan-4  H7   0.020

