# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:21:01 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F
#
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
 G51  G51  (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide  ligand  57  34  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G51
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
 G51  O22   O  O     0  -0.517  -0.7814  -1.7098   0.9563
 G51  C20   C  C     0   0.539  -1.3137  -0.6078   1.0996
 G51  N21   N  NH1   0  -0.657  -2.6239  -0.4638   1.3815
 G51  C23   C  CH2   0  -0.337  -3.5366  -1.5672   1.5778
 G51  C24   C  CR6   0   0.071  -4.8666  -1.3042   0.9225
 G51  C29   C  CR16  0  -0.325  -6.0267  -1.2861   1.6802
 G51  C28   C  CR16  0  -0.331  -7.2849  -1.0514   1.1078
 G51  C27   C  CR56  0   0.290  -7.3151  -0.8313  -0.2446
 G51  O40   O  O     0  -0.485  -8.3822  -0.5986  -1.0473
 G51  C41   C  CH2   0   0.069  -7.8507  -0.2523  -2.3192
 G51  O42   O  O     0  -0.486  -6.4785  -0.6218  -2.3090
 G51  C26   C  CR56  0   0.313  -6.1575  -0.8441  -1.0109
 G51  C25   C  CR16  0  -0.373  -4.9230  -1.0756  -0.4637
 G51  C17   C  CR5   0  -0.381  -0.5422   0.6214   0.9714
 G51  C18   C  CR15  0  -0.051  -0.9099   1.9828   1.0783
 G51  N19   N  N     0  -0.285   0.1097   2.7862   0.9406
 G51  N4    N  NR5   0  -0.415   1.1702   1.9724   0.7245
 G51  C3    C  CH1   0  -0.249   2.5113   2.4892   0.5740
 G51  C13   C  CT    0   1.022   2.5233   3.6510  -0.4167
 G51  F57   F  F     0  -0.303   1.8944   3.3421  -1.5541
 G51  F56   F  F     0  -0.297   1.9542   4.7547   0.0693
 G51  F58   F  F     0  -0.305   3.7838   3.9768  -0.7297
 G51  C5    C  CR5   0   0.754   0.8328   0.6690   0.7461
 G51  N6    N  NH1   0  -0.689   1.7564  -0.3023   0.5691
 G51  C1    C  CH1   0  -0.162   3.1407   0.0532   0.8265
 G51  C2    C  CH2   0  -0.499   3.4323   1.3623   0.0954
 G51  C7    C  CR6   0   0.107   4.0636  -1.0415   0.3608
 G51  C12   C  CR16  0  -0.284   3.9040  -1.6380  -0.8868
 G51  C11   C  CR16  0  -0.291   4.7810  -2.6240  -1.3124
 G51  C10   C  CR6   0   0.116   5.8397  -3.0432  -0.5090
 G51  C32   C  CH2   0  -0.501   6.8121  -4.0829  -0.9924
 G51  C33   C  CH3   0  -0.654   8.0027  -3.4581  -1.7179
 G51  C9    C  CR16  0  -0.291   5.9931  -2.4422   0.7371
 G51  C8    C  CR16  0  -0.304   5.1160  -1.4561   1.1678
 G51  H2    H  HNH1  0   0.400  -2.9858   0.4579   1.5638
 G51  H232  H  HCH2  0   0.265  -3.0770  -2.4625   1.1595
 G51  H231  H  HCH2  0   0.257  -3.6871  -1.7566   2.6445
 G51  H29   H  HCR6  0   0.257  -5.9629  -1.4513   2.7484
 G51  H28   H  HCR6  0   0.273  -8.1826  -1.0430   1.7107
 G51  H412  H  HCH2  0   0.246  -8.3752  -0.8011  -3.1008
 G51  H411  H  HCH2  0   0.233  -7.9434   0.8274  -2.4796
 G51  H25   H  HCR6  0   0.269  -4.0280  -1.0821  -1.0731
 G51  H18   H  HCR5  0   0.267  -1.8923   2.3980   1.2525
 G51  H3    H  HCH1  0   0.324   2.8636   2.8724   1.5369
 G51  HN6   H  HNH1  0   0.400   1.4508  -1.2226   0.8503
 G51  H1    H  HCH1  0   0.271   3.3042   0.2108   1.9014
 G51  H22   H  HCH2  0   0.276   3.3157   1.1935  -0.9778
 G51  H21   H  HCH2  0   0.298   4.4657   1.6504   0.2791
 G51  H12   H  HCR6  0   0.252   3.0853  -1.3381  -1.5299
 G51  H11   H  HCR6  0   0.247   4.6358  -3.0783  -2.2858
 G51  H322  H  HCH2  0   0.240   7.1730  -4.6705  -0.1452
 G51  H321  H  HCH2  0   0.240   6.3018  -4.7791  -1.6618
 G51  H332  H  HCH3  0   0.225   7.6768  -2.8759  -2.5809
 G51  H331  H  HCH3  0   0.226   8.5595  -2.7925  -1.0572
 G51  H333  H  HCH3  0   0.231   8.6892  -4.2277  -2.0730
 G51  H9    H  HCR6  0   0.247   6.8005  -2.7570   1.3882
 G51  H8    H  HCR6  0   0.252   5.2501  -1.0126   2.1476

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
 G51  O40  C27   single    1.355  0.020  1.355
 G51  O40  C41   single    1.421  0.020  1.421
 G51  C28  C27   aromatic  1.371  0.020  1.371
 G51  C28  C29   aromatic  1.402  0.020  1.402
 G51  C27  C26   aromatic  1.388  0.020  1.388
 G51  C41  O42   single    1.421  0.020  1.421
 G51  C29  C24   aromatic  1.386  0.020  1.386
 G51  C26  O42   single    1.355  0.020  1.355
 G51  C26  C25   aromatic  1.370  0.020  1.370
 G51  C24  C25   aromatic  1.406  0.020  1.406
 G51  C24  C23   single    1.506  0.020  1.506
 G51  C23  N21   single    1.445  0.020  1.445
 G51  N21  C20   single    1.348  0.020  1.348
 G51  C20  O22   double    1.232  0.020  1.232
 G51  C20  C17   single    1.457  0.020  1.457
 G51  C18  C17   aromatic  1.414  0.020  1.414
 G51  C18  N19   aromatic  1.305  0.020  1.305
 G51  C17  C5    aromatic  1.394  0.020  1.394
 G51  N19  N4    aromatic  1.354  0.020  1.354
 G51  C5   N4    aromatic  1.347  0.020  1.347
 G51  C5   N6    single    1.352  0.020  1.352
 G51  N4   C3    single    1.445  0.020  1.445
 G51  F57  C13   single    1.336  0.020  1.336
 G51  N6   C1    single    1.452  0.020  1.452
 G51  F58  C13   single    1.339  0.020  1.339
 G51  C13  C3    single    1.527  0.020  1.527
 G51  C13  F56   single    1.333  0.020  1.333
 G51  C3   C2    single    1.532  0.020  1.532
 G51  C1   C2    single    1.527  0.020  1.527
 G51  C1   C7    single    1.506  0.020  1.506
 G51  C12  C7    aromatic  1.392  0.020  1.392
 G51  C12  C11   aromatic  1.387  0.020  1.387
 G51  C7   C8    aromatic  1.389  0.020  1.389
 G51  C11  C10   aromatic  1.394  0.020  1.394
 G51  C8   C9    aromatic  1.388  0.020  1.388
 G51  C10  C9    aromatic  1.392  0.020  1.392
 G51  C10  C32   single    1.503  0.020  1.503
 G51  C33  C32   single    1.528  0.020  1.528
 G51  N21  H2    single    0.860  0.020  1.020
 G51  C23  H232  single    0.970  0.020  1.090
 G51  C23  H231  single    0.970  0.020  1.090
 G51  C29  H29   single    0.930  0.020  1.080
 G51  C28  H28   single    0.930  0.020  1.080
 G51  C41  H412  single    0.970  0.020  1.090
 G51  C41  H411  single    0.970  0.020  1.090
 G51  C25  H25   single    0.930  0.020  1.080
 G51  C18  H18   single    0.930  0.020  1.080
 G51  C3   H3    single    0.970  0.020  1.090
 G51  N6   HN6   single    0.890  0.020  1.040
 G51  C1   H1    single    0.970  0.020  1.090
 G51  C2   H22   single    0.970  0.020  1.090
 G51  C2   H21   single    0.970  0.020  1.090
 G51  C12  H12   single    0.930  0.020  1.080
 G51  C11  H11   single    0.930  0.020  1.080
 G51  C32  H322  single    0.970  0.020  1.090
 G51  C32  H321  single    0.970  0.020  1.090
 G51  C33  H332  single    0.970  0.020  1.090
 G51  C33  H331  single    0.970  0.020  1.090
 G51  C33  H333  single    0.970  0.020  1.090
 G51  C9   H9    single    0.930  0.020  1.080
 G51  C8   H8    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
 G51  C17   C20  N21   116.30  3.000
 G51  C17   C20  O22   121.04  3.000
 G51  N21   C20  O22   122.66  3.000
 G51  H2    N21  C23   116.57  3.000
 G51  H2    N21  C20   119.02  3.000
 G51  C23   N21  C20   124.10  3.000
 G51  H231  C23  H232  106.86  3.000
 G51  H231  C23  C24   109.46  3.000
 G51  H232  C23  C24   110.42  3.000
 G51  H231  C23  N21   110.58  3.000
 G51  H232  C23  N21   107.98  3.000
 G51  C24   C23  N21   111.43  3.000
 G51  C25   C24  C29   120.22  3.000
 G51  C25   C24  C23   119.53  3.000
 G51  C29   C24  C23   120.25  3.000
 G51  H29   C29  C28   118.76  3.000
 G51  H29   C29  C24   119.22  3.000
 G51  C28   C29  C24   122.02  3.000
 G51  H28   C28  C27   122.05  3.000
 G51  H28   C28  C29   121.24  3.000
 G51  C27   C28  C29   116.71  3.000
 G51  C26   C27  O40   109.34  3.000
 G51  C26   C27  C28   121.65  3.000
 G51  O40   C27  C28   129.00  3.000
 G51  C41   O40  C27   106.10  3.000
 G51  H411  C41  H412  110.53  3.000
 G51  H411  C41  O42   109.82  3.000
 G51  H412  C41  O42   109.81  3.000
 G51  H411  C41  O40   109.85  3.000
 G51  H412  C41  O40   109.83  3.000
 G51  O42   C41  O40   106.93  3.000
 G51  C26   O42  C41   106.15  3.000
 G51  C25   C26  O42   128.58  3.000
 G51  C25   C26  C27   122.17  3.000
 G51  O42   C26  C27   109.24  3.000
 G51  H25   C25  C26   121.40  3.000
 G51  H25   C25  C24   121.38  3.000
 G51  C26   C25  C24   117.22  3.000
 G51  C5    C17  C18   103.64  3.000
 G51  C5    C17  C20   124.42  3.000
 G51  C18   C17  C20   131.90  3.000
 G51  H18   C18  N19   119.37  3.000
 G51  H18   C18  C17   128.20  3.000
 G51  N19   C18  C17   112.43  3.000
 G51  N4    N19  C18   104.99  3.000
 G51  C5    N4   C3    125.47  3.000
 G51  C3    N4   N19   121.91  3.000
 G51  C5    N4   N19   112.52  3.000
 G51  H3    C3   C2    109.81  3.000
 G51  H3    C3   C13   107.57  3.000
 G51  C2    C3   C13   110.63  3.000
 G51  H3    C3   N4    109.41  3.000
 G51  C2    C3   N4    109.11  3.000
 G51  C13   C3   N4    110.30  3.000
 G51  F58   C13  F56   106.59  3.000
 G51  F56   C13  F57   107.51  3.000
 G51  F58   C13  F57   107.48  3.000
 G51  F56   C13  C3    112.95  3.000
 G51  F58   C13  C3    110.14  3.000
 G51  F57   C13  C3    111.89  3.000
 G51  N6    C5   N4    121.48  3.000
 G51  N6    C5   C17   132.10  3.000
 G51  N4    C5   C17   106.43  3.000
 G51  HN6   N6   C1    117.53  3.000
 G51  HN6   N6   C5    114.31  3.000
 G51  C1    N6   C5    116.88  3.000
 G51  H1    C1   C7    108.40  3.000
 G51  H1    C1   C2    108.48  3.000
 G51  C7    C1   C2    110.98  3.000
 G51  H1    C1   N6    110.51  3.000
 G51  C7    C1   N6    110.58  3.000
 G51  C2    C1   N6    107.88  3.000
 G51  H21   C2   H22   107.93  3.000
 G51  H21   C2   C1    109.11  3.000
 G51  H22   C2   C1    108.50  3.000
 G51  H21   C2   C3    108.87  3.000
 G51  H22   C2   C3    110.87  3.000
 G51  C1    C2   C3    111.48  3.000
 G51  C8    C7   C12   118.65  3.000
 G51  C8    C7   C1    120.11  3.000
 G51  C12   C7   C1    121.23  3.000
 G51  H12   C12  C11   119.51  3.000
 G51  H12   C12  C7    120.00  3.000
 G51  C11   C12  C7    120.48  3.000
 G51  H11   C11  C10   119.56  3.000
 G51  H11   C11  C12   119.27  3.000
 G51  C10   C11  C12   121.16  3.000
 G51  C9    C10  C32   121.01  3.000
 G51  C32   C10  C11   120.93  3.000
 G51  C9    C10  C11   118.03  3.000
 G51  H321  C32  H322  106.66  3.000
 G51  H321  C32  C33   109.50  3.000
 G51  H322  C32  C33   109.31  3.000
 G51  H321  C32  C10   109.62  3.000
 G51  H322  C32  C10   109.65  3.000
 G51  C33   C32  C10   111.96  3.000
 G51  H333  C33  H331  107.85  3.000
 G51  H333  C33  H332  107.88  3.000
 G51  H331  C33  H332  107.82  3.000
 G51  H333  C33  C32   110.89  3.000
 G51  H331  C33  C32   111.08  3.000
 G51  H332  C33  C32   111.17  3.000
 G51  H9    C9   C8    119.38  3.000
 G51  H9    C9   C10   119.63  3.000
 G51  C8    C9   C10   120.99  3.000
 G51  H8    C8   C9    119.54  3.000
 G51  H8    C8   C7    119.78  3.000
 G51  C9    C8   C7    120.69  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
 G51  CONST_01  C27   C28  C29  C24     0.00   0.0  0
 G51  CONST_02  C27   C26  C25  C24     0.00   0.0  0
 G51  CONST_03  C26   C27  C28  C29     0.00   0.0  0
 G51  CONST_04  C26   C25  C24  C29     0.00   0.0  0
 G51  CONST_05  C25   C26  C27  C28     0.00   0.0  0
 G51  CONST_06  C25   C24  C29  C28     0.00   0.0  0
 G51  CONST_07  N4    N19  C18  C17     0.00   0.0  0
 G51  CONST_08  N19   N4   C5   C17     0.00   0.0  0
 G51  CONST_09  N4    C5   C17  C18     0.00   0.0  0
 G51  CONST_10  C5    N4   N19  C18     0.00   0.0  0
 G51  CONST_11  C5    C17  C18  N19     0.00   0.0  0
 G51  CONST_12  C10   C11  C12  C7      0.00   0.0  0
 G51  CONST_13  C10   C9   C8   C7      0.00   0.0  0
 G51  CONST_14  C9    C8   C7   C12     0.00   0.0  0
 G51  CONST_15  C9    C10  C11  C12     0.00   0.0  0
 G51  CONST_16  C8    C7   C12  C11     0.00   0.0  0
 G51  CONST_17  C8    C9   C10  C11     0.00   0.0  0
 G51  CONST_18  C11   C12  C7   C1    180.00   0.0  0
 G51  CONST_19  C9    C8   C7   C1    180.00   0.0  0
 G51  CONST_20  N19   C18  C17  C20   180.00   0.0  0
 G51  CONST_21  N4    C5   C17  C20   180.00   0.0  0
 G51  CONST_22  N6    C5   C17  C20     0.00   0.0  0
 G51  CONST_23  C28   C29  C24  C23   180.00   0.0  0
 G51  CONST_24  C26   C25  C24  C23   180.00   0.0  0
 G51  CONST_25  C32   C10  C11  C12   180.00   0.0  0
 G51  CONST_26  C8    C9   C10  C32   180.00   0.0  0
 G51  CONST_27  H28   C28  C29  C24   180.00   0.0  0
 G51  CONST_28  H25   C25  C24  C29   180.00   0.0  0
 G51  CONST_29  H29   C29  C28  C27   180.00   0.0  0
 G51  CONST_30  H18   C18  N19  N4    180.00   0.0  0
 G51  CONST_31  H12   C12  C7   C1      0.00   0.0  0
 G51  CONST_32  H8    C8   C7   C1      0.00   0.0  0
 G51  CONST_33  H11   C11  C12  C7    180.00   0.0  0
 G51  CONST_34  H9    C9   C8   C7    180.00   0.0  0
 G51  CONST_35  C17   C20  N21  C23   180.00   0.0  0
 G51  CONST_36  H2    N21  C20  C17     0.00   0.0  0
 G51  CONST_37  C23   N21  C20  O22     0.00   0.0  0
 G51  Var_01    O42   C41  O40  C27    14.49  30.0  1
 G51  Var_02    C26   C27  O40  C41    -9.02  30.0  1
 G51  Var_03    C25   C26  O42  C41  -171.89  30.0  1
 G51  Var_04    C1    N6   C5   C17  -158.73  30.0  1
 G51  Var_05    C18   C17  C20  O22   179.53  30.0  2
 G51  Var_06    C29   C24  C23  N21  -120.57  30.0  2
 G51  Var_07    C33   C32  C10  C11    90.23  30.0  2
 G51  Var_08    C24   C23  N21  C20  -138.96  30.0  1
 G51  Var_09    H332  C33  C32  C10   -59.20  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G51  chir_01  C3  N4  C13  C2  positiv
 G51  chir_02  C1  N6  C2   C7  positiv

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
 G51  plan-1  C1   0.020
 G51  plan-1  C7   0.020
 G51  plan-1  C12  0.020
 G51  plan-1  C11  0.020
 G51  plan-1  C10  0.020
 G51  plan-1  C32  0.020
 G51  plan-1  C9   0.020
 G51  plan-1  C8   0.020
 G51  plan-1  H12  0.020
 G51  plan-1  H11  0.020
 G51  plan-1  H9   0.020
 G51  plan-1  H8   0.020
 G51  plan-2  C23  0.020
 G51  plan-2  C24  0.020
 G51  plan-2  C29  0.020
 G51  plan-2  C28  0.020
 G51  plan-2  C27  0.020
 G51  plan-2  O40  0.020
 G51  plan-2  O42  0.020
 G51  plan-2  C26  0.020
 G51  plan-2  C25  0.020
 G51  plan-2  H29  0.020
 G51  plan-2  H28  0.020
 G51  plan-2  H25  0.020
 G51  plan-3  C20  0.020
 G51  plan-3  C17  0.020
 G51  plan-3  C18  0.020
 G51  plan-3  N19  0.020
 G51  plan-3  N4   0.020
 G51  plan-3  C3   0.020
 G51  plan-3  C5   0.020
 G51  plan-3  N6   0.020
 G51  plan-3  H18  0.020
 G51  plan-4  O22  0.020
 G51  plan-4  C20  0.020
 G51  plan-4  N21  0.020
 G51  plan-4  C23  0.020
 G51  plan-4  C17  0.020
 G51  plan-4  H2   0.020

