# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:04:06 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nn2cc(ncc2n1)c3ccccc3
#
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
 0UL  0UL  6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine  ligand  25  16  .  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_0UL
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
 0UL  CAE  C  CR16  0  -0.285  -2.9483   1.0000   0.2443
 0UL  CAC  C  CR16  0  -0.239  -4.3114   0.7500   0.2922
 0UL  CAB  C  CR16  0  -0.263  -4.7988  -0.5305   0.0651
 0UL  CAD  C  CR16  0  -0.237  -3.9101  -1.5600  -0.2154
 0UL  CAF  C  CR16  0  -0.321  -2.5469  -1.3116  -0.2653
 0UL  CAM  C  CR6   0   0.071  -2.0469  -0.0304  -0.0271
 0UL  CAN  C  CR6   0   0.134  -0.5985   0.2472  -0.0620
 0UL  NAI  N  N     0  -0.385  -0.2155   1.5216  -0.3083
 0UL  CAG  C  CR16  0  -0.164   1.0505   1.8305  -0.3497
 0UL  CAO  C  CR56  0   0.501   2.0506   0.8643  -0.1456
 0UL  NAJ  N  N     0  -0.519   3.3740   0.8968  -0.1323
 0UL  CAL  C  CR5   0   0.515   3.7018  -0.3788   0.1375
 0UL  NAA  N  NH2   0  -0.847   4.9809  -0.7878   0.2918
 0UL  NAK  N  N     0  -0.333   2.6717  -1.2144   0.2944
 0UL  NAP  N  N     0  -0.322   1.6259  -0.4093   0.1110
 0UL  CAH  C  CR16  0  -0.001   0.3236  -0.7447   0.1673
 0UL  H1   H  HCR6  0   0.255  -2.5795   2.0002   0.4274
 0UL  H2   H  HCR6  0   0.259  -4.9953   1.5601   0.5101
 0UL  H3   H  HCR6  0   0.260  -5.8630  -0.7232   0.1017
 0UL  H4   H  HCR6  0   0.261  -4.2777  -2.5595  -0.4077
 0UL  H5   H  HCR6  0   0.254  -1.8763  -2.1255  -0.5110
 0UL  H6   H  HCR6  0   0.287   1.3301   2.8582  -0.5477
 0UL  H7   H  HNH2  0   0.398   5.6880  -0.2029  -0.1209
 0UL  H8   H  HNH2  0   0.396   5.1568  -1.7751   0.2066
 0UL  H9   H  HCR6  0   0.323   0.0934  -1.7715   0.4071

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
 0UL  CAB  CAD  aromatic  1.389  0.020  1.389
 0UL  CAB  CAC  aromatic  1.389  0.020  1.389
 0UL  CAD  CAF  aromatic  1.387  0.020  1.387
 0UL  CAC  CAE  aromatic  1.387  0.020  1.387
 0UL  CAF  CAM  aromatic  1.396  0.020  1.396
 0UL  CAE  CAM  aromatic  1.396  0.020  1.396
 0UL  CAM  CAN  single    1.475  0.020  1.475
 0UL  CAN  NAI  aromatic  1.353  0.020  1.353
 0UL  CAN  CAH  aromatic  1.374  0.020  1.374
 0UL  NAI  CAG  aromatic  1.304  0.020  1.304
 0UL  CAH  NAP  aromatic  1.346  0.020  1.346
 0UL  CAG  CAO  aromatic  1.405  0.020  1.405
 0UL  NAP  CAO  aromatic  1.367  0.020  1.367
 0UL  NAP  NAK  aromatic  1.333  0.020  1.333
 0UL  CAO  NAJ  aromatic  1.324  0.020  1.324
 0UL  NAK  CAL  aromatic  1.336  0.020  1.336
 0UL  NAJ  CAL  aromatic  1.344  0.020  1.344
 0UL  CAL  NAA  single    1.352  0.020  1.352
 0UL  CAE  H1   single    0.930  0.020  1.080
 0UL  CAC  H2   single    0.930  0.020  1.080
 0UL  CAB  H3   single    0.930  0.020  1.080
 0UL  CAD  H4   single    0.930  0.020  1.080
 0UL  CAF  H5   single    0.930  0.020  1.080
 0UL  CAG  H6   single    0.930  0.020  1.080
 0UL  NAA  H7   single    0.890  0.020  1.040
 0UL  NAA  H8   single    0.890  0.020  1.040
 0UL  CAH  H9   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
 0UL  H1   CAE  CAM  119.70  3.000
 0UL  H1   CAE  CAC  119.73  3.000
 0UL  CAM  CAE  CAC  120.57  3.000
 0UL  H2   CAC  CAB  120.08  3.000
 0UL  H2   CAC  CAE  119.55  3.000
 0UL  CAB  CAC  CAE  120.36  3.000
 0UL  H3   CAB  CAD  120.28  3.000
 0UL  H3   CAB  CAC  120.25  3.000
 0UL  CAD  CAB  CAC  119.47  3.000
 0UL  H4   CAD  CAF  119.54  3.000
 0UL  H4   CAD  CAB  120.22  3.000
 0UL  CAF  CAD  CAB  120.24  3.000
 0UL  H5   CAF  CAM  120.46  3.000
 0UL  H5   CAF  CAD  118.84  3.000
 0UL  CAM  CAF  CAD  120.69  3.000
 0UL  CAN  CAM  CAF  121.36  3.000
 0UL  CAN  CAM  CAE  119.99  3.000
 0UL  CAF  CAM  CAE  118.65  3.000
 0UL  CAH  CAN  NAI  121.36  3.000
 0UL  CAH  CAN  CAM  121.28  3.000
 0UL  NAI  CAN  CAM  117.35  3.000
 0UL  CAG  NAI  CAN  120.24  3.000
 0UL  H6   CAG  CAO  119.68  3.000
 0UL  H6   CAG  NAI  118.76  3.000
 0UL  CAO  CAG  NAI  121.57  3.000
 0UL  NAP  CAO  NAJ  109.37  3.000
 0UL  NAJ  CAO  CAG  134.10  3.000
 0UL  NAP  CAO  CAG  116.53  3.000
 0UL  CAL  NAJ  CAO  102.85  3.000
 0UL  NAK  CAL  NAA  121.81  3.000
 0UL  NAA  CAL  NAJ  122.73  3.000
 0UL  NAK  CAL  NAJ  115.41  3.000
 0UL  H8   NAA  H7   114.38  3.000
 0UL  H8   NAA  CAL  116.90  3.000
 0UL  H7   NAA  CAL  116.25  3.000
 0UL  NAP  NAK  CAL  102.19  3.000
 0UL  CAH  NAP  NAK  127.09  3.000
 0UL  NAK  NAP  CAO  110.18  3.000
 0UL  CAH  NAP  CAO  122.73  3.000
 0UL  H9   CAH  NAP  116.92  3.000
 0UL  H9   CAH  CAN  125.51  3.000
 0UL  NAP  CAH  CAN  117.55  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
 0UL  CONST_01  CAD  CAB  CAC  CAE    0.00  0.0  0
 0UL  CONST_02  CAD  CAF  CAM  CAE    0.00  0.0  0
 0UL  CONST_05  CAF  CAD  CAB  CAC    0.00  0.0  0
 0UL  CONST_06  CAF  CAM  CAE  CAC    0.00  0.0  0
 0UL  CONST_07  CAN  CAM  CAE  CAC  180.00  0.0  0
 0UL  CONST_08  CAM  CAF  CAD  CAB    0.00  0.0  0
 0UL  CONST_09  CAM  CAE  CAC  CAB    0.00  0.0  0
 0UL  CONST_10  CAN  CAM  CAF  CAD  180.00  0.0  0
 0UL  CONST_13  CAG  NAI  CAN  CAM  180.00  0.0  0
 0UL  CONST_14  NAP  CAH  CAN  CAM  180.00  0.0  0
 0UL  CONST_15  CAO  CAG  NAI  CAN    0.00  0.0  0
 0UL  CONST_16  CAO  NAP  CAH  CAN    0.00  0.0  0
 0UL  CONST_17  NAK  NAP  CAH  CAN  180.00  0.0  0
 0UL  CONST_18  NAP  CAH  CAN  NAI    0.00  0.0  0
 0UL  CONST_19  NAP  CAO  CAG  NAI    0.00  0.0  0
 0UL  CONST_20  NAJ  CAO  CAG  NAI  180.00  0.0  0
 0UL  CONST_21  CAH  CAN  NAI  CAG    0.00  0.0  0
 0UL  CONST_22  CAH  NAP  CAO  CAG    0.00  0.0  0
 0UL  CONST_23  NAK  NAP  CAO  CAG  180.00  0.0  0
 0UL  CONST_24  CAL  NAJ  CAO  CAG  180.00  0.0  0
 0UL  CONST_25  CAL  NAK  NAP  CAO    0.00  0.0  0
 0UL  CONST_26  NAK  CAL  NAJ  CAO    0.00  0.0  0
 0UL  CONST_27  CAH  NAP  CAO  NAJ  180.00  0.0  0
 0UL  CONST_28  NAK  NAP  CAO  NAJ    0.00  0.0  0
 0UL  CONST_29  NAP  NAK  CAL  NAJ    0.00  0.0  0
 0UL  CONST_30  CAH  NAP  NAK  CAL  180.00  0.0  0
 0UL  CONST_31  NAP  CAO  NAJ  CAL    0.00  0.0  0
 0UL  CONST_32  NAA  CAL  NAJ  CAO  180.00  0.0  0
 0UL  CONST_33  NAP  NAK  CAL  NAA  180.00  0.0  0
 0UL  CONST_34  H3   CAB  CAC  CAE  180.00  0.0  0
 0UL  CONST_35  H5   CAF  CAM  CAE  180.00  0.0  0
 0UL  CONST_36  H4   CAD  CAB  CAC  180.00  0.0  0
 0UL  CONST_37  H1   CAE  CAC  CAB  180.00  0.0  0
 0UL  CONST_38  H2   CAC  CAB  CAD  180.00  0.0  0
 0UL  CONST_39  H9   CAH  CAN  CAM    0.00  0.0  0
 0UL  CONST_40  H6   CAG  NAI  CAN  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
 0UL  plan-1  CAE  0.020
 0UL  plan-1  CAC  0.020
 0UL  plan-1  CAB  0.020
 0UL  plan-1  CAD  0.020
 0UL  plan-1  CAF  0.020
 0UL  plan-1  CAM  0.020
 0UL  plan-1  CAN  0.020
 0UL  plan-1  H1   0.020
 0UL  plan-1  H2   0.020
 0UL  plan-1  H3   0.020
 0UL  plan-1  H4   0.020
 0UL  plan-1  H5   0.020
 0UL  plan-2  CAM  0.020
 0UL  plan-2  CAN  0.020
 0UL  plan-2  NAI  0.020
 0UL  plan-2  CAG  0.020
 0UL  plan-2  CAO  0.020
 0UL  plan-2  NAJ  0.020
 0UL  plan-2  CAL  0.020
 0UL  plan-2  NAA  0.020
 0UL  plan-2  NAK  0.020
 0UL  plan-2  NAP  0.020
 0UL  plan-2  CAH  0.020
 0UL  plan-2  H6   0.020
 0UL  plan-2  H9   0.020
 0UL  plan-3  CAL  0.020
 0UL  plan-3  NAA  0.020
 0UL  plan-3  H7   0.020
 0UL  plan-3  H8   0.020

