# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:22:03 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc(c1N)c2nnc(C)n2CCCn3ccnc3
#
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
 OAM  OAM  4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine  ligand  39  21  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OAM
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
 OAM  CAA   C  CH3   0  -0.768   0.0175   4.0909  -0.1030
 OAM  CAB   C  CR5   0   0.388   0.8814   2.9064  -0.3196
 OAM  NAC   N  N     0  -0.326   1.9381   2.8561  -1.0751
 OAM  NAD   N  N     0  -0.394   2.4428   1.6007  -1.0010
 OAM  CAE   C  CR5   0   0.459   1.6792   0.8971  -0.1999
 OAM  CAF   C  CR5   0  -0.229   1.9018  -0.4963   0.0906
 OAM  CAG   C  CR15  0  -0.101   1.2529  -1.4248   0.9363
 OAM  NAH   N  N     0  -0.294   1.7853  -2.6186   0.8542
 OAM  NAI   N  NR5   0  -0.325   2.7963  -2.4999  -0.0279
 OAM  CAJ   C  CH3   0  -0.538   3.6044  -3.6372  -0.3887
 OAM  CAK   C  CR5   0   0.589   2.9044  -1.2563  -0.5209
 OAM  NAL   N  NH2   0  -0.863   3.8815  -0.8869  -1.3940
 OAM  NAM   N  NR5   0  -0.511   0.6768   1.6921   0.2656
 OAM  CAN   C  CH2   0  -0.341  -0.4404   1.3405   1.1156
 OAM  CAO   C  CH2   0  -0.460  -1.5349   0.6077   0.3516
 OAM  CAP   C  CH2   0  -0.306  -2.6985   0.2731   1.2743
 OAM  NAQ   N  NR5   0  -0.398  -3.7658  -0.4119   0.5779
 OAM  CAR   C  CR15  0  -0.106  -3.7841  -1.7276   0.2082
 OAM  CAS   C  CR15  0  -0.217  -4.9530  -1.8987  -0.4767
 OAM  NAT   N  N     0  -0.456  -5.6421  -0.7207  -0.5367
 OAM  CAU   C  CR15  0   0.096  -4.8986   0.1465   0.1013
 OAM  HAA   H  HCH3  0   0.262  -1.0156   3.8989  -0.3961
 OAM  HAAA  H  HCH3  0   0.265   0.0131   4.4038   0.9422
 OAM  HAAB  H  HCH3  0   0.277   0.3899   4.9197  -0.7005
 OAM  HAG   H  HCR5  0   0.249   0.4223  -1.2698   1.6072
 OAM  HAJ   H  HCH3  0   0.259   3.3350  -4.0262  -1.3714
 OAM  HAJA  H  HCH3  0   0.259   4.6585  -3.3636  -0.3938
 OAM  HAJB  H  HCH3  0   0.274   3.4490  -4.4150   0.3522
 OAM  HNAL  H  HNH2  0   0.402   3.7497   0.0456  -1.7627
 OAM  HNAA  H  HNH2  0   0.396   4.1419  -1.5622  -2.0965
 OAM  HAN   H  HCH2  0   0.280  -0.0756   0.7534   1.9579
 OAM  HANA  H  HCH2  0   0.293  -0.8341   2.2616   1.5444
 OAM  HAO   H  HCH2  0   0.263  -1.8892   1.2352  -0.4698
 OAM  HAOA  H  HCH2  0   0.256  -1.1371  -0.3065  -0.0971
 OAM  HAP   H  HCH2  0   0.272  -2.3693  -0.3524   2.1058
 OAM  HAPA  H  HCH2  0   0.276  -3.1136   1.1839   1.7070
 OAM  HAR   H  HCR5  0   0.286  -2.9906  -2.4098   0.4651
 OAM  HAS   H  HCR5  0   0.251  -5.3311  -2.8064  -0.9214
 OAM  HAU   H  HCR5  0   0.280  -5.1285   1.1904   0.2565

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
 OAM  CAA  CAB   single    1.482  0.020  1.482
 OAM  CAB  NAC   aromatic  1.300  0.020  1.300
 OAM  CAB  NAM   aromatic  1.363  0.020  1.363
 OAM  NAC  NAD   aromatic  1.355  0.020  1.355
 OAM  NAD  CAE   aromatic  1.312  0.020  1.312
 OAM  CAE  CAF   single    1.441  0.020  1.441
 OAM  CAE  NAM   aromatic  1.362  0.020  1.362
 OAM  CAF  CAG   aromatic  1.414  0.020  1.414
 OAM  CAF  CAK   aromatic  1.399  0.020  1.399
 OAM  CAG  NAH   aromatic  1.310  0.020  1.310
 OAM  NAH  NAI   aromatic  1.347  0.020  1.347
 OAM  NAI  CAJ   single    1.441  0.020  1.441
 OAM  NAI  CAK   aromatic  1.342  0.020  1.342
 OAM  CAK  NAL   single    1.361  0.020  1.361
 OAM  NAM  CAN   single    1.447  0.020  1.447
 OAM  CAN  CAO   single    1.523  0.020  1.523
 OAM  CAO  CAP   single    1.522  0.020  1.522
 OAM  CAP  NAQ   single    1.447  0.020  1.447
 OAM  NAQ  CAR   aromatic  1.367  0.020  1.367
 OAM  NAQ  CAU   aromatic  1.350  0.020  1.350
 OAM  CAR  CAS   aromatic  1.366  0.020  1.366
 OAM  CAS  NAT   aromatic  1.366  0.020  1.366
 OAM  NAT  CAU   aromatic  1.308  0.020  1.308
 OAM  CAA  HAA   single    0.970  0.020  1.090
 OAM  CAA  HAAA  single    0.970  0.020  1.090
 OAM  CAA  HAAB  single    0.970  0.020  1.090
 OAM  CAG  HAG   single    0.930  0.020  1.080
 OAM  CAJ  HAJ   single    0.970  0.020  1.090
 OAM  CAJ  HAJA  single    0.970  0.020  1.090
 OAM  CAJ  HAJB  single    0.970  0.020  1.090
 OAM  NAL  HNAL  single    0.890  0.020  1.040
 OAM  NAL  HNAA  single    0.890  0.020  1.040
 OAM  CAN  HAN   single    0.970  0.020  1.090
 OAM  CAN  HANA  single    0.970  0.020  1.090
 OAM  CAO  HAO   single    0.970  0.020  1.090
 OAM  CAO  HAOA  single    0.970  0.020  1.090
 OAM  CAP  HAP   single    0.970  0.020  1.090
 OAM  CAP  HAPA  single    0.970  0.020  1.090
 OAM  CAR  HAR   single    0.930  0.020  1.080
 OAM  CAS  HAS   single    0.930  0.020  1.080
 OAM  CAU  HAU   single    0.930  0.020  1.080

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
 OAM  HAAB  CAA  HAAA  108.01  3.000
 OAM  HAAB  CAA  HAA   108.11  3.000
 OAM  HAAA  CAA  HAA   107.70  3.000
 OAM  HAAB  CAA  CAB   109.22  3.000
 OAM  HAAA  CAA  CAB   111.81  3.000
 OAM  HAA   CAA  CAB   111.84  3.000
 OAM  NAM   CAB  NAC   109.70  3.000
 OAM  NAM   CAB  CAA   124.17  3.000
 OAM  NAC   CAB  CAA   126.13  3.000
 OAM  NAD   NAC  CAB   107.87  3.000
 OAM  CAE   NAD  NAC   108.27  3.000
 OAM  NAM   CAE  CAF   127.56  3.000
 OAM  NAM   CAE  NAD   108.92  3.000
 OAM  CAF   CAE  NAD   123.51  3.000
 OAM  CAK   CAF  CAG   103.52  3.000
 OAM  CAK   CAF  CAE   123.24  3.000
 OAM  CAG   CAF  CAE   133.23  3.000
 OAM  HAG   CAG  NAH   118.87  3.000
 OAM  HAG   CAG  CAF   129.13  3.000
 OAM  NAH   CAG  CAF   112.00  3.000
 OAM  NAI   NAH  CAG   105.41  3.000
 OAM  CAK   NAI  CAJ   126.45  3.000
 OAM  CAK   NAI  NAH   112.50  3.000
 OAM  CAJ   NAI  NAH   121.02  3.000
 OAM  HAJB  CAJ  HAJA  108.76  3.000
 OAM  HAJB  CAJ  HAJ   108.91  3.000
 OAM  HAJA  CAJ  HAJ   108.93  3.000
 OAM  HAJB  CAJ  NAI   108.33  3.000
 OAM  HAJA  CAJ  NAI   110.23  3.000
 OAM  HAJ   CAJ  NAI   111.63  3.000
 OAM  NAL   CAK  NAI   123.01  3.000
 OAM  NAL   CAK  CAF   130.34  3.000
 OAM  NAI   CAK  CAF   106.57  3.000
 OAM  HNAA  NAL  HNAL  113.39  3.000
 OAM  HNAA  NAL  CAK   116.76  3.000
 OAM  HNAL  NAL  CAK   112.98  3.000
 OAM  CAN   NAM  CAE   128.86  3.000
 OAM  CAN   NAM  CAB   125.76  3.000
 OAM  CAE   NAM  CAB   105.23  3.000
 OAM  HANA  CAN  HAN   105.80  3.000
 OAM  HANA  CAN  CAO   110.16  3.000
 OAM  HAN   CAN  CAO   111.67  3.000
 OAM  HANA  CAN  NAM   107.74  3.000
 OAM  HAN   CAN  NAM   109.05  3.000
 OAM  CAO   CAN  NAM   112.15  3.000
 OAM  HAOA  CAO  HAO   106.84  3.000
 OAM  HAOA  CAO  CAP   110.07  3.000
 OAM  HAO   CAO  CAP   109.51  3.000
 OAM  HAOA  CAO  CAN   110.29  3.000
 OAM  HAO   CAO  CAN   109.50  3.000
 OAM  CAP   CAO  CAN   110.55  3.000
 OAM  HAPA  CAP  HAP   106.93  3.000
 OAM  HAPA  CAP  NAQ   107.80  3.000
 OAM  HAP   CAP  NAQ   108.54  3.000
 OAM  HAPA  CAP  CAO   110.36  3.000
 OAM  HAP   CAP  CAO   110.93  3.000
 OAM  NAQ   CAP  CAO   112.10  3.000
 OAM  CAU   NAQ  CAR   106.94  3.000
 OAM  CAU   NAQ  CAP   126.38  3.000
 OAM  CAR   NAQ  CAP   126.57  3.000
 OAM  HAR   CAR  CAS   132.11  3.000
 OAM  HAR   CAR  NAQ   122.36  3.000
 OAM  CAS   CAR  NAQ   105.53  3.000
 OAM  HAS   CAS  NAT   122.04  3.000
 OAM  HAS   CAS  CAR   127.74  3.000
 OAM  NAT   CAS  CAR   110.23  3.000
 OAM  CAU   NAT  CAS   105.28  3.000
 OAM  HAU   CAU  NAT   126.14  3.000
 OAM  HAU   CAU  NAQ   121.85  3.000
 OAM  NAT   CAU  NAQ   112.02  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
 OAM  CONST_01  CAE   NAD  NAC  CAB     0.00   0.0  0
 OAM  CONST_02  NAD   CAE  NAM  CAB     0.00   0.0  0
 OAM  CONST_03  CAF   CAE  NAM  CAB   180.00   0.0  0
 OAM  CONST_04  CAE   NAM  CAB  NAC     0.00   0.0  0
 OAM  CONST_05  CAF   CAE  NAD  NAC   180.00   0.0  0
 OAM  CONST_06  NAM   CAE  NAD  NAC     0.00   0.0  0
 OAM  CONST_07  NAM   CAB  NAC  NAD     0.00   0.0  0
 OAM  CONST_08  CAG   CAF  CAE  NAD   180.00   0.0  0
 OAM  CONST_09  CAK   CAF  CAE  NAD     0.00   0.0  0
 OAM  CONST_10  NAH   CAG  CAF  CAE   180.00   0.0  0
 OAM  CONST_11  NAI   CAK  CAF  CAE   180.00   0.0  0
 OAM  CONST_12  NAI   NAH  CAG  CAF     0.00   0.0  0
 OAM  CONST_13  NAH   NAI  CAK  CAF     0.00   0.0  0
 OAM  CONST_14  NAM   CAE  CAF  CAG     0.00   0.0  0
 OAM  CONST_15  NAI   CAK  CAF  CAG     0.00   0.0  0
 OAM  CONST_16  CAK   NAI  NAH  CAG     0.00   0.0  0
 OAM  CONST_17  CAK   CAF  CAG  NAH     0.00   0.0  0
 OAM  CONST_18  NAM   CAE  CAF  CAK   180.00   0.0  0
 OAM  CONST_19  NAT   CAS  CAR  NAQ     0.00   0.0  0
 OAM  CONST_20  CAS   NAT  CAU  NAQ     0.00   0.0  0
 OAM  CONST_21  NAT   CAU  NAQ  CAR     0.00   0.0  0
 OAM  CONST_22  CAU   NAT  CAS  CAR     0.00   0.0  0
 OAM  CONST_23  CAU   NAQ  CAR  CAS     0.00   0.0  0
 OAM  CONST_24  NAD   NAC  CAB  CAA   180.00   0.0  0
 OAM  CONST_25  CAE   NAM  CAB  CAA   180.00   0.0  0
 OAM  CONST_26  CAN   NAM  CAB  NAC   180.00   0.0  0
 OAM  CONST_27  CAN   NAM  CAE  NAD   180.00   0.0  0
 OAM  CONST_28  NAL   CAK  CAF  CAE     0.00   0.0  0
 OAM  CONST_29  CAN   NAM  CAE  CAF     0.00   0.0  0
 OAM  CONST_30  CAJ   NAI  CAK  CAF   180.00   0.0  0
 OAM  CONST_31  NAL   CAK  CAF  CAG   180.00   0.0  0
 OAM  CONST_32  CAJ   NAI  NAH  CAG   180.00   0.0  0
 OAM  CONST_33  NAL   CAK  NAI  NAH   180.00   0.0  0
 OAM  CONST_34  CAS   CAR  NAQ  CAP   180.00   0.0  0
 OAM  CONST_35  NAT   CAU  NAQ  CAP   180.00   0.0  0
 OAM  CONST_36  HAG   CAG  CAF  CAE     0.00   0.0  0
 OAM  CONST_37  HAS   CAS  CAR  NAQ   180.00   0.0  0
 OAM  CONST_38  HAU   CAU  NAQ  CAR   180.00   0.0  0
 OAM  CONST_39  HAR   CAR  CAS  NAT   180.00   0.0  0
 OAM  CONST_40  HNAL  NAL  CAK  CAF     0.00   0.0  0
 OAM  Var_01    CAO   CAN  NAM  CAB    97.70  30.0  2
 OAM  Var_02    CAR   NAQ  CAP  CAO    77.09  30.0  2
 OAM  Var_03    HAA   CAA  CAB  NAC   121.12  30.0  2
 OAM  Var_04    HAJ   CAJ  NAI  NAH   103.31  30.0  2
 OAM  Var_05    CAP   CAO  CAN  NAM  -179.21  30.0  3
 OAM  Var_06    NAQ   CAP  CAO  CAN   179.36  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
 OAM  plan-1  CAA   0.020
 OAM  plan-1  CAB   0.020
 OAM  plan-1  NAC   0.020
 OAM  plan-1  NAD   0.020
 OAM  plan-1  CAE   0.020
 OAM  plan-1  CAF   0.020
 OAM  plan-1  NAM   0.020
 OAM  plan-1  CAN   0.020
 OAM  plan-2  CAE   0.020
 OAM  plan-2  CAF   0.020
 OAM  plan-2  CAG   0.020
 OAM  plan-2  NAH   0.020
 OAM  plan-2  NAI   0.020
 OAM  plan-2  CAJ   0.020
 OAM  plan-2  CAK   0.020
 OAM  plan-2  NAL   0.020
 OAM  plan-2  HAG   0.020
 OAM  plan-3  CAP   0.020
 OAM  plan-3  NAQ   0.020
 OAM  plan-3  CAR   0.020
 OAM  plan-3  CAS   0.020
 OAM  plan-3  NAT   0.020
 OAM  plan-3  CAU   0.020
 OAM  plan-3  HAR   0.020
 OAM  plan-3  HAS   0.020
 OAM  plan-3  HAU   0.020
 OAM  plan-4  CAK   0.020
 OAM  plan-4  NAL   0.020
 OAM  plan-4  HNAL  0.020
 OAM  plan-4  HNAA  0.020

