# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 00:14:06 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4
#
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
 580  580  3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole  ligand  38  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_580
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
 580  C1    C  CR5   0  -0.251  -0.2760   0.0050  -0.9979
 580  C2    C  CR5   0   0.260   1.1430  -0.0338  -0.8966
 580  N3    N  N     0  -0.316   1.7172  -0.0268  -2.0968
 580  N4    N  N     0  -0.322   0.7100   0.0316  -2.9427
 580  C5    C  CR55  0   0.497  -0.4939   0.0482  -2.3614
 580  C6    C  CH2   0  -0.265   0.6982  -0.0244  -4.3898
 580  C7    C  CH2   0  -0.492  -0.7640   0.3482  -4.6868
 580  C8    C  CH2   0  -0.550  -1.5616   0.0245  -3.3999
 580  C15   C  CR6   0   0.153   1.9813  -0.0475   0.3079
 580  C16   C  CR6   0   0.051  -1.3147  -0.0491   0.0363
 580  C17   C  CR16  0  -0.319  -2.4011   0.8220  -0.0143
 580  C18   C  CR16  0  -0.399  -3.4214   0.7630   0.9266
 580  C19   C  CR6   0   0.506  -3.3377  -0.1808   1.9288
 580  C20   C  CR16  0  -0.402  -2.2784  -1.0655   2.0140
 580  C21   C  CR16  0  -0.274  -1.2749  -0.9944   1.0625
 580  C26   C  CR16  0  -0.323   3.2886  -0.5310   0.2673
 580  C27   C  CR16  0  -0.154   4.0240  -0.5248   1.4394
 580  C28   C  CR16  0  -0.339   3.4410  -0.0495   2.6038
 580  C29   C  CR6   0   0.227   2.1320   0.4233   2.5525
 580  N30   N  N     0  -0.434   1.4325   0.4244   1.4232
 580  F34   F  F     0  -0.319  -4.3151  -0.2454   2.8504
 580  C35   C  CH3   0  -0.724   1.4536   0.9775   3.7684
 580  H61   H  HCH2  0   0.270   1.4148   0.6760  -4.8152
 580  H62   H  HCH2  0   0.263   0.9531  -1.0312  -4.7254
 580  H71   H  HCH2  0   0.263  -0.8319   1.4157  -4.8956
 580  H72   H  HCH2  0   0.264  -1.1468  -0.1840  -5.5547
 580  H81   H  HCH2  0   0.269  -2.3563   0.7476  -3.2235
 580  H82   H  HCH2  0   0.268  -2.0257  -0.9637  -3.4473
 580  H17   H  HCR6  0   0.255  -2.4510   1.5755  -0.7902
 580  H18   H  HCR6  0   0.276  -4.2594   1.4458   0.8801
 580  H20   H  HCR6  0   0.276  -2.2410  -1.8026   2.8052
 580  H21   H  HCR6  0   0.251  -0.4527  -1.6946   1.1169
 580  H26   H  HCR6  0   0.261   3.7074  -0.9099  -0.6544
 580  H27   H  HCR6  0   0.268   5.0397  -0.8987   1.4490
 580  H28   H  HCR6  0   0.261   3.9880  -0.0480   3.5375
 580  H351  H  HCH3  0   0.252   1.5379   2.0662   3.7918
 580  H352  H  HCH3  0   0.249   0.3922   0.7332   3.7602
 580  H353  H  HCH3  0   0.242   1.8964   0.5950   4.6867

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
 580  C1   C2    aromatic  1.423  0.020  1.423
 580  C1   C5    aromatic  1.381  0.020  1.381
 580  C1   C16   single    1.467  0.020  1.467
 580  C2   N3    aromatic  1.331  0.020  1.331
 580  C2   C15   single    1.467  0.020  1.467
 580  N3   N4    aromatic  1.317  0.020  1.317
 580  N4   C5    aromatic  1.337  0.020  1.337
 580  N4   C6    single    1.448  0.020  1.448
 580  C5   C8    single    1.490  0.020  1.490
 580  C6   C7    single    1.538  0.020  1.538
 580  C6   H61   single    0.970  0.020  1.090
 580  C6   H62   single    0.970  0.020  1.090
 580  C7   C8    single    1.548  0.020  1.548
 580  C7   H71   single    0.970  0.020  1.090
 580  C7   H72   single    0.970  0.020  1.090
 580  C8   H81   single    0.970  0.020  1.090
 580  C8   H82   single    0.970  0.020  1.090
 580  C15  C26   aromatic  1.394  0.020  1.394
 580  C15  N30   aromatic  1.330  0.020  1.330
 580  C16  C17   aromatic  1.393  0.020  1.393
 580  C16  C21   aromatic  1.396  0.020  1.396
 580  C17  C18   aromatic  1.389  0.020  1.389
 580  C17  H17   single    0.930  0.020  1.080
 580  C18  C19   aromatic  1.379  0.020  1.379
 580  C18  H18   single    0.930  0.020  1.080
 580  C19  C20   aromatic  1.383  0.020  1.383
 580  C19  F34   single    1.345  0.020  1.345
 580  C20  C21   aromatic  1.385  0.020  1.385
 580  C20  H20   single    0.930  0.020  1.080
 580  C21  H21   single    0.930  0.020  1.080
 580  C26  C27   aromatic  1.384  0.020  1.384
 580  C26  H26   single    0.930  0.020  1.080
 580  C27  C28   aromatic  1.386  0.020  1.386
 580  C27  H27   single    0.930  0.020  1.080
 580  C28  C29   aromatic  1.393  0.020  1.393
 580  C28  H28   single    0.930  0.020  1.080
 580  C29  N30   aromatic  1.328  0.020  1.328
 580  C29  C35   single    1.499  0.020  1.499
 580  C35  H351  single    0.970  0.020  1.090
 580  C35  H352  single    0.970  0.020  1.090
 580  C35  H353  single    0.970  0.020  1.090

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
 580  C16   C1   C5    125.83  3.000
 580  C16   C1   C2    130.91  3.000
 580  C5    C1   C2    103.21  3.000
 580  C15   C2   N3    119.60  3.000
 580  C15   C2   C1    128.92  3.000
 580  N3    C2   C1    111.46  3.000
 580  N4    N3   C2    104.46  3.000
 580  C6    N4   C5    115.32  3.000
 580  C6    N4   N3    130.28  3.000
 580  C5    N4   N3    114.20  3.000
 580  C8    C5   N4    110.00  3.000
 580  C8    C5   C1    143.19  3.000
 580  N4    C5   C1    106.66  3.000
 580  H62   C6   H61   108.64  3.000
 580  H62   C6   C7    112.71  3.000
 580  H61   C6   C7    113.24  3.000
 580  H62   C6   N4    109.94  3.000
 580  H61   C6   N4    111.11  3.000
 580  C7    C6   N4    101.03  3.000
 580  H72   C7   H71   107.73  3.000
 580  H72   C7   C8    112.31  3.000
 580  H71   C7   C8    109.38  3.000
 580  H72   C7   C6    111.73  3.000
 580  H71   C7   C6    109.48  3.000
 580  C8    C7   C6    106.18  3.000
 580  H82   C8   H81   107.31  3.000
 580  H82   C8   C7    111.83  3.000
 580  H81   C8   C7    111.83  3.000
 580  H82   C8   C5    110.42  3.000
 580  H81   C8   C5    113.55  3.000
 580  C7    C8   C5    101.94  3.000
 580  N30   C15  C26   122.31  3.000
 580  N30   C15  C2    116.71  3.000
 580  C26   C15  C2    120.99  3.000
 580  C21   C16  C17   118.18  3.000
 580  C21   C16  C1    121.54  3.000
 580  C17   C16  C1    120.23  3.000
 580  H17   C17  C18   118.76  3.000
 580  H17   C17  C16   119.80  3.000
 580  C18   C17  C16   121.43  3.000
 580  H18   C18  C19   120.67  3.000
 580  H18   C18  C17   120.86  3.000
 580  C19   C18  C17   118.47  3.000
 580  F34   C19  C20   118.93  3.000
 580  F34   C19  C18   119.13  3.000
 580  C20   C19  C18   121.94  3.000
 580  H20   C20  C21   120.83  3.000
 580  H20   C20  C19   120.49  3.000
 580  C21   C20  C19   118.68  3.000
 580  H21   C21  C20   118.89  3.000
 580  H21   C21  C16   119.82  3.000
 580  C20   C21  C16   121.29  3.000
 580  H26   C26  C27   121.19  3.000
 580  H26   C26  C15   120.64  3.000
 580  C27   C26  C15   118.16  3.000
 580  H27   C27  C28   120.38  3.000
 580  H27   C27  C26   120.31  3.000
 580  C28   C27  C26   119.31  3.000
 580  H28   C28  C29   120.42  3.000
 580  H28   C28  C27   120.84  3.000
 580  C29   C28  C27   118.74  3.000
 580  C35   C29  N30   116.81  3.000
 580  C35   C29  C28   121.41  3.000
 580  N30   C29  C28   121.77  3.000
 580  C29   N30  C15   119.71  3.000
 580  H353  C35  H352  108.89  3.000
 580  H353  C35  H351  107.50  3.000
 580  H352  C35  H351  107.39  3.000
 580  H353  C35  C29   111.74  3.000
 580  H352  C35  C29   110.62  3.000
 580  H351  C35  C29   110.55  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
 580  CONST_01  N4    N3   C2   C1      0.00   0.0  0
 580  CONST_04  N3    N4   C5   C1      0.00   0.0  0
 580  CONST_05  C18   C17  C16  C1    180.00   0.0  0
 580  CONST_06  C20   C21  C16  C1    180.00   0.0  0
 580  CONST_07  N4    C5   C1   C2      0.00   0.0  0
 580  CONST_10  C5    N4   N3   C2      0.00   0.0  0
 580  CONST_11  C27   C26  C15  C2    180.00   0.0  0
 580  CONST_12  C29   N30  C15  C2    180.00   0.0  0
 580  CONST_13  C5    C1   C2   N3      0.00   0.0  0
 580  CONST_14  C16   C1   C2   N3    180.00   0.0  0
 580  CONST_17  C15   C2   N3   N4    180.00   0.0  0
 580  CONST_18  C16   C1   C5   N4    180.00   0.0  0
 580  CONST_19  C15   C2   C1   C5    180.00   0.0  0
 580  CONST_22  C16   C1   C2   C15     0.00   0.0  0
 580  CONST_23  C28   C27  C26  C15     0.00   0.0  0
 580  CONST_24  C28   C29  N30  C15     0.00   0.0  0
 580  CONST_25  C19   C18  C17  C16     0.00   0.0  0
 580  CONST_26  C19   C20  C21  C16     0.00   0.0  0
 580  CONST_27  C20   C21  C16  C17     0.00   0.0  0
 580  CONST_28  C20   C19  C18  C17     0.00   0.0  0
 580  CONST_29  C21   C16  C17  C18     0.00   0.0  0
 580  CONST_30  C21   C20  C19  C18     0.00   0.0  0
 580  CONST_31  C29   N30  C15  C26     0.00   0.0  0
 580  CONST_32  C29   C28  C27  C26     0.00   0.0  0
 580  CONST_33  N30   C15  C26  C27     0.00   0.0  0
 580  CONST_34  N30   C29  C28  C27     0.00   0.0  0
 580  CONST_35  C16   C1   C5   C8      0.00   0.0  0
 580  CONST_36  C35   C29  N30  C15   180.00   0.0  0
 580  CONST_37  F34   C19  C18  C17   180.00   0.0  0
 580  CONST_38  F34   C19  C20  C21   180.00   0.0  0
 580  CONST_39  C35   C29  C28  C27   180.00   0.0  0
 580  CONST_40  H17   C17  C16  C1      0.00   0.0  0
 580  CONST_41  H21   C21  C16  C1      0.00   0.0  0
 580  CONST_42  H26   C26  C15  C2      0.00   0.0  0
 580  CONST_43  H27   C27  C26  C15   180.00   0.0  0
 580  CONST_44  H18   C18  C17  C16   180.00   0.0  0
 580  CONST_45  H20   C20  C21  C16   180.00   0.0  0
 580  CONST_46  H28   C28  C27  C26   180.00   0.0  0
 580  Var_01    C7    C8   C5   C1    171.67  30.0  1
 580  Var_02    C7    C6   N4   N3   -170.47  30.0  1
 580  Var_03    C8    C7   C6   N4    -22.39  30.0  1
 580  Var_04    C6    C7   C8   C5     22.20  30.0  1
 580  Var_05    H351  C35  C29  C28    95.90  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
 580  plan-1  C2   0.020
 580  plan-1  C15  0.020
 580  plan-1  C26  0.020
 580  plan-1  C27  0.020
 580  plan-1  C28  0.020
 580  plan-1  C29  0.020
 580  plan-1  N30  0.020
 580  plan-1  C35  0.020
 580  plan-1  H26  0.020
 580  plan-1  H27  0.020
 580  plan-1  H28  0.020
 580  plan-2  C1   0.020
 580  plan-2  C16  0.020
 580  plan-2  C17  0.020
 580  plan-2  C18  0.020
 580  plan-2  C19  0.020
 580  plan-2  C20  0.020
 580  plan-2  C21  0.020
 580  plan-2  F34  0.020
 580  plan-2  H17  0.020
 580  plan-2  H18  0.020
 580  plan-2  H20  0.020
 580  plan-2  H21  0.020
 580  plan-3  C1   0.020
 580  plan-3  C2   0.020
 580  plan-3  N3   0.020
 580  plan-3  N4   0.020
 580  plan-3  C5   0.020
 580  plan-3  C6   0.020
 580  plan-3  C8   0.020
 580  plan-3  C15  0.020
 580  plan-3  C16  0.020

