# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:20:34 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4)c5[nH]ncc5
#
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
 07H  07H  '[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone'  ligand  54  30  .  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_07H
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
 07H  C1   C  CR66  0   0.017   5.9006  -0.9728   0.7221
 07H  C4   C  CR16  0  -0.322   6.6336  -2.1564   0.7068
 07H  C8   C  CR16  0  -0.267   7.9462  -2.1752   0.2576
 07H  C10  C  CR16  0  -0.259   8.5420  -0.9940  -0.1671
 07H  C6   C  CR16  0  -0.350   7.8291   0.1985  -0.1608
 07H  C2   C  CR66  0   0.342   6.5114   0.2047   0.2735
 07H  O5   O  O     0  -0.484   5.8438   1.3793   0.3151
 07H  C9   C  C     0  -0.201   4.4285   1.3170   0.1754
 07H  C7   C  CR6   0   0.013   3.8196   0.2212   1.0016
 07H  C3   C  CR16  0  -0.257   4.5384  -0.8797   1.2252
 07H  C26  C  CH2   0  -0.346   2.4160   0.4238   1.4702
 07H  N23  N  NT    0  -0.428   1.5397   0.7154   0.3489
 07H  C22  C  CH2   0  -0.282   1.3538  -0.4418  -0.5065
 07H  C21  C  CH2   0  -0.320   0.5134  -0.0749  -1.7151
 07H  N19  N  NT    0  -0.452  -0.7595   0.4916  -1.3041
 07H  C25  C  CH2   0  -0.325  -0.5989   1.6292  -0.4147
 07H  C24  C  CH2   0  -0.270   0.2594   1.2417   0.7797
 07H  C18  C  C     0   0.517  -1.9107  -0.1764  -1.5157
 07H  O20  O  O     0  -0.486  -1.9575  -1.2971  -2.0067
 07H  C14  C  CR6   0  -0.052  -3.1938   0.5183  -1.1758
 07H  C13  C  CR16  0  -0.268  -3.5036   1.7667  -1.7056
 07H  C12  C  CR16  0  -0.225  -4.7473   2.3300  -1.4575
 07H  C11  C  CR16  0  -0.316  -5.6774   1.6586  -0.6826
 07H  C15  C  CR6   0   0.102  -5.3792   0.4052  -0.1447
 07H  C16  C  CR16  0  -0.333  -4.1327  -0.1599  -0.4087
 07H  C17  C  CR5   0   0.417  -6.3744  -0.2832   0.6725
 07H  N27  N  NR15  0  -0.512  -6.3642  -1.6128   0.9055
 07H  N28  N  N     0  -0.258  -7.3624  -2.0221   1.6766
 07H  C29  C  CR15  0  -0.090  -8.0432  -0.9263   1.9610
 07H  C30  C  CR15  0  -0.520  -7.4727   0.2028   1.3571
 07H  H1   H  HCR6  0   0.255   6.1647  -3.0696   1.0537
 07H  H2   H  HCR6  0   0.254   8.5028  -3.1026   0.2428
 07H  H3   H  HCR6  0   0.258   9.5672  -0.9976  -0.5142
 07H  H4   H  HCR6  0   0.263   8.2917   1.1213  -0.4877
 07H  H5   H  H     0   0.251   4.0520   2.2930   0.4827
 07H  H6   H  H     0   0.230   4.1676   1.1882  -0.8842
 07H  H7   H  HCR6  0   0.255   4.1268  -1.7162   1.7792
 07H  H8   H  HCH2  0   0.223   2.0785  -0.4485   2.0523
 07H  H9   H  HCH2  0   0.257   2.3915   1.2864   2.1446
 07H  H11  H  HCH2  0   0.253   2.3245  -0.8021  -0.8525
 07H  H12  H  HCH2  0   0.207   0.8744  -1.2743   0.0363
 07H  H13  H  HCH2  0   0.250   1.0436   0.6721  -2.3135
 07H  H14  H  HCH2  0   0.268   0.3454  -0.9472  -2.3403
 07H  H15  H  HCH2  0   0.249  -0.1232   2.4476  -0.9620
 07H  H16  H  HCH2  0   0.277  -1.5622   1.9831  -0.0585
 07H  H17  H  HCH2  0   0.202  -0.2975   0.5175   1.3989
 07H  H18  H  HCH2  0   0.250   0.4244   2.1320   1.3907
 07H  H19  H  HCR6  0   0.274  -2.7854   2.2961  -2.3192
 07H  H20  H  HCR6  0   0.268  -4.9949   3.2956  -1.8775
 07H  H21  H  HCR6  0   0.263  -6.6478   2.1033  -0.5049
 07H  H22  H  HCR6  0   0.255  -3.8693  -1.1260   0.0038
 07H  H23  H  HNR5  0   0.421  -5.7198  -2.2945   0.5370
 07H  H24  H  HCR5  0   0.264  -8.9188  -0.9758   2.5901
 07H  H25  H  HCR5  0   0.268  -7.8034   1.2260   1.4248

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
 07H  C10  C6   aromatic  1.389  0.020  1.389
 07H  C10  C8   aromatic  1.390  0.020  1.390
 07H  C6   C2   aromatic  1.387  0.020  1.387
 07H  C8   C4   aromatic  1.387  0.020  1.387
 07H  C2   O5   single    1.352  0.020  1.352
 07H  C2   C1   aromatic  1.400  0.020  1.400
 07H  C4   C1   aromatic  1.392  0.020  1.392
 07H  O5   C9   single    1.424  0.020  1.424
 07H  C1   C3   single    1.455  0.020  1.455
 07H  C9   C7   single    1.501  0.020  1.501
 07H  C3   C7   double    1.334  0.020  1.334
 07H  C7   C26  single    1.494  0.020  1.494
 07H  C26  N23  single    1.453  0.020  1.453
 07H  N23  C24  single    1.450  0.020  1.450
 07H  N23  C22  single    1.451  0.020  1.451
 07H  C24  C25  single    1.521  0.020  1.521
 07H  C22  C21  single    1.517  0.020  1.517
 07H  C25  N19  single    1.453  0.020  1.453
 07H  C21  N19  single    1.453  0.020  1.453
 07H  N19  C18  single    1.348  0.020  1.348
 07H  C18  C14  single    1.498  0.020  1.498
 07H  C18  O20  double    1.224  0.020  1.224
 07H  C13  C14  aromatic  1.391  0.020  1.391
 07H  C13  C12  aromatic  1.388  0.020  1.388
 07H  C14  C16  aromatic  1.389  0.020  1.389
 07H  C12  C11  aromatic  1.384  0.020  1.384
 07H  C16  C15  aromatic  1.394  0.020  1.394
 07H  C11  C15  aromatic  1.396  0.020  1.396
 07H  C15  C17  single    1.460  0.020  1.460
 07H  C17  N27  aromatic  1.350  0.020  1.350
 07H  C17  C30  aromatic  1.382  0.020  1.382
 07H  N27  N28  aromatic  1.326  0.020  1.326
 07H  C30  C29  aromatic  1.402  0.020  1.402
 07H  N28  C29  aromatic  1.321  0.020  1.321
 07H  C4   H1   single    0.930  0.020  1.080
 07H  C8   H2   single    0.930  0.020  1.080
 07H  C10  H3   single    0.930  0.020  1.080
 07H  C6   H4   single    0.930  0.020  1.080
 07H  C9   H5   single    0.970  0.020  1.090
 07H  C9   H6   single    0.970  0.020  1.090
 07H  C3   H7   single    0.930  0.020  1.080
 07H  C26  H8   single    0.970  0.020  1.090
 07H  C26  H9   single    0.970  0.020  1.090
 07H  C22  H11  single    0.970  0.020  1.090
 07H  C22  H12  single    0.970  0.020  1.090
 07H  C21  H13  single    0.970  0.020  1.090
 07H  C21  H14  single    0.970  0.020  1.090
 07H  C25  H15  single    0.970  0.020  1.090
 07H  C25  H16  single    0.970  0.020  1.090
 07H  C24  H17  single    0.970  0.020  1.090
 07H  C24  H18  single    0.970  0.020  1.090
 07H  C13  H19  single    0.930  0.020  1.080
 07H  C12  H20  single    0.930  0.020  1.080
 07H  C11  H21  single    0.930  0.020  1.080
 07H  C16  H22  single    0.930  0.020  1.080
 07H  N27  H23  single    0.860  0.020  1.020
 07H  C29  H24  single    0.930  0.020  1.080
 07H  C30  H25  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
 07H  C3   C1   C2   117.73  3.000
 07H  C3   C1   C4   123.44  3.000
 07H  C2   C1   C4   118.80  3.000
 07H  H1   C4   C8   120.10  3.000
 07H  H1   C4   C1   119.02  3.000
 07H  C8   C4   C1   120.87  3.000
 07H  H2   C8   C10  120.26  3.000
 07H  H2   C8   C4   120.19  3.000
 07H  C10  C8   C4   119.55  3.000
 07H  H3   C10  C6   119.37  3.000
 07H  H3   C10  C8   120.09  3.000
 07H  C6   C10  C8   120.54  3.000
 07H  H4   C6   C2   119.76  3.000
 07H  H4   C6   C10  120.72  3.000
 07H  C2   C6   C10  119.52  3.000
 07H  O5   C2   C6   118.86  3.000
 07H  O5   C2   C1   120.36  3.000
 07H  C6   C2   C1   120.71  3.000
 07H  C9   O5   C2   116.74  3.000
 07H  H6   C9   H5   107.14  3.000
 07H  H6   C9   C7   110.41  3.000
 07H  H5   C9   C7   110.99  3.000
 07H  H6   C9   O5   109.63  3.000
 07H  H5   C9   O5   106.05  3.000
 07H  C7   C9   O5   112.41  3.000
 07H  C26  C7   C3   124.46  3.000
 07H  C26  C7   C9   117.05  3.000
 07H  C3   C7   C9   118.44  3.000
 07H  H7   C3   C7   121.18  3.000
 07H  H7   C3   C1   118.86  3.000
 07H  C7   C3   C1   119.96  3.000
 07H  H9   C26  H8   106.94  3.000
 07H  H9   C26  N23  107.68  3.000
 07H  H8   C26  N23  112.46  3.000
 07H  H9   C26  C7   108.72  3.000
 07H  H8   C26  C7   110.26  3.000
 07H  N23  C26  C7   110.61  3.000
 07H  C24  N23  C22  110.58  3.000
 07H  C22  N23  C26  111.85  3.000
 07H  C24  N23  C26  112.10  3.000
 07H  H12  C22  H11  107.05  3.000
 07H  H12  C22  C21  109.50  3.000
 07H  H11  C22  C21  108.65  3.000
 07H  H12  C22  N23  111.56  3.000
 07H  H11  C22  N23  109.64  3.000
 07H  C21  C22  N23  110.35  3.000
 07H  H14  C21  H13  107.96  3.000
 07H  H14  C21  N19  109.91  3.000
 07H  H13  C21  N19  108.25  3.000
 07H  H14  C21  C22  110.48  3.000
 07H  H13  C21  C22  109.41  3.000
 07H  N19  C21  C22  110.75  3.000
 07H  C18  N19  C25  125.35  3.000
 07H  C18  N19  C21  120.72  3.000
 07H  C25  N19  C21  112.44  3.000
 07H  H16  C25  H15  107.82  3.000
 07H  H16  C25  C24  109.03  3.000
 07H  H15  C25  C24  109.76  3.000
 07H  H16  C25  N19  110.97  3.000
 07H  H15  C25  N19  109.13  3.000
 07H  C24  C25  N19  110.10  3.000
 07H  H18  C24  H17  107.29  3.000
 07H  H18  C24  C25  108.47  3.000
 07H  H17  C24  C25  108.84  3.000
 07H  H18  C24  N23  109.19  3.000
 07H  H17  C24  N23  111.97  3.000
 07H  C25  C24  N23  110.95  3.000
 07H  C14  C18  O20  118.85  3.000
 07H  O20  C18  N19  123.32  3.000
 07H  C14  C18  N19  117.79  3.000
 07H  C16  C14  C13  119.86  3.000
 07H  C16  C14  C18  118.54  3.000
 07H  C13  C14  C18  121.36  3.000
 07H  H19  C13  C12  119.82  3.000
 07H  H19  C13  C14  120.45  3.000
 07H  C12  C13  C14  119.73  3.000
 07H  H20  C12  C11  119.77  3.000
 07H  H20  C12  C13  119.88  3.000
 07H  C11  C12  C13  120.35  3.000
 07H  H21  C11  C15  119.81  3.000
 07H  H21  C11  C12  119.68  3.000
 07H  C15  C11  C12  120.51  3.000
 07H  C17  C15  C16  121.63  3.000
 07H  C17  C15  C11  119.56  3.000
 07H  C16  C15  C11  118.82  3.000
 07H  H22  C16  C15  120.47  3.000
 07H  H22  C16  C14  118.77  3.000
 07H  C15  C16  C14  120.73  3.000
 07H  C30  C17  N27  105.47  3.000
 07H  C30  C17  C15  130.76  3.000
 07H  N27  C17  C15  123.77  3.000
 07H  H23  N27  N28  119.03  3.000
 07H  H23  N27  C17  127.43  3.000
 07H  N28  N27  C17  113.50  3.000
 07H  C29  N28  N27  104.90  3.000
 07H  H24  C29  C30  128.19  3.000
 07H  H24  C29  N28  120.37  3.000
 07H  C30  C29  N28  111.45  3.000
 07H  H25  C30  C29  127.80  3.000
 07H  H25  C30  C17  127.51  3.000
 07H  C29  C30  C17  104.68  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
 07H  CONST_01  C10  C6   C2   C1      0.00   0.0  0
 07H  CONST_02  C10  C8   C4   C1      0.00   0.0  0
 07H  CONST_03  C6   C10  C8   C4      0.00   0.0  0
 07H  CONST_04  C6   C2   C1   C4      0.00   0.0  0
 07H  CONST_05  C2   C6   C10  C8      0.00   0.0  0
 07H  CONST_06  C2   C1   C4   C8      0.00   0.0  0
 07H  CONST_07  C11  C12  C13  C14     0.00   0.0  0
 07H  CONST_08  C11  C15  C16  C14     0.00   0.0  0
 07H  CONST_09  C17  C15  C16  C14   180.00   0.0  0
 07H  CONST_10  C15  C16  C14  C13     0.00   0.0  0
 07H  CONST_11  C15  C11  C12  C13     0.00   0.0  0
 07H  CONST_12  C16  C14  C13  C12     0.00   0.0  0
 07H  CONST_13  C16  C15  C11  C12     0.00   0.0  0
 07H  CONST_14  C17  C15  C11  C12   180.00   0.0  0
 07H  CONST_17  N28  N27  C17  C15   180.00   0.0  0
 07H  CONST_18  C29  C30  C17  C15   180.00   0.0  0
 07H  CONST_21  C29  N28  N27  C17     0.00   0.0  0
 07H  CONST_22  N28  C29  C30  C17     0.00   0.0  0
 07H  CONST_23  C29  C30  C17  N27     0.00   0.0  0
 07H  CONST_24  C30  C29  N28  N27     0.00   0.0  0
 07H  CONST_25  C30  C17  N27  N28     0.00   0.0  0
 07H  CONST_26  C12  C13  C14  C18   180.00   0.0  0
 07H  CONST_27  C15  C16  C14  C18   180.00   0.0  0
 07H  CONST_28  C14  C18  N19  C21   180.00   0.0  0
 07H  CONST_30  H4   C6   C2   C1    180.00   0.0  0
 07H  CONST_31  H2   C8   C4   C1    180.00   0.0  0
 07H  CONST_32  H3   C10  C8   C4    180.00   0.0  0
 07H  CONST_33  H1   C4   C8   C10   180.00   0.0  0
 07H  CONST_34  H20  C12  C13  C14   180.00   0.0  0
 07H  CONST_35  H22  C16  C14  C13   180.00   0.0  0
 07H  CONST_36  H21  C11  C12  C13   180.00   0.0  0
 07H  CONST_37  H19  C13  C12  C11   180.00   0.0  0
 07H  CONST_38  H23  N27  C17  C15     0.00   0.0  0
 07H  CONST_39  H25  C30  C17  C15     0.00   0.0  0
 07H  CONST_40  H24  C29  C30  C17   180.00   0.0  0
 07H  CONST_41  O20  C18  N19  C21     0.00   0.0  0
 07H  Var_01    C9   C7   C3   C1      2.68  30.0  1
 07H  Var_02    C7   C3   C1   C4   -168.51  30.0  1
 07H  Var_03    C7   C9   O5   C2     44.54  30.0  1
 07H  Var_04    C3   C7   C9   O5    -30.89  30.0  1
 07H  Var_05    N19  C25  C24  N23    55.92  30.0  1
 07H  Var_06    N19  C21  C22  N23   -56.12  30.0  1
 07H  Var_07    C25  C24  N23  C22   -58.43  30.0  1
 07H  Var_08    C25  N19  C21  C22    55.08  30.0  1
 07H  Var_09    C24  N23  C22  C21    58.21  30.0  1
 07H  Var_10    C24  C25  N19  C21   -54.60  30.0  1
 07H  Var_11    N23  C26  C7   C9     54.28  30.0  3
 07H  Var_12    C13  C14  C18  N19    54.62  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
 07H  plan-1  C15  0.020
 07H  plan-1  C17  0.020
 07H  plan-1  N27  0.020
 07H  plan-1  N28  0.020
 07H  plan-1  C29  0.020
 07H  plan-1  C30  0.020
 07H  plan-1  H23  0.020
 07H  plan-1  H24  0.020
 07H  plan-1  H25  0.020
 07H  plan-2  C1   0.020
 07H  plan-2  C4   0.020
 07H  plan-2  C8   0.020
 07H  plan-2  C10  0.020
 07H  plan-2  C6   0.020
 07H  plan-2  C2   0.020
 07H  plan-2  O5   0.020
 07H  plan-2  C3   0.020
 07H  plan-2  H1   0.020
 07H  plan-2  H2   0.020
 07H  plan-2  H3   0.020
 07H  plan-2  H4   0.020
 07H  plan-3  C18  0.020
 07H  plan-3  C14  0.020
 07H  plan-3  C13  0.020
 07H  plan-3  C12  0.020
 07H  plan-3  C11  0.020
 07H  plan-3  C15  0.020
 07H  plan-3  C16  0.020
 07H  plan-3  C17  0.020
 07H  plan-3  H19  0.020
 07H  plan-3  H20  0.020
 07H  plan-3  H21  0.020
 07H  plan-3  H22  0.020
 07H  plan-4  C21  0.020
 07H  plan-4  N19  0.020
 07H  plan-4  C25  0.020
 07H  plan-4  C18  0.020
 07H  plan-4  O20  0.020
 07H  plan-4  C14  0.020

