# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:41:57 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)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
 H7P  H7P  (2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide  ligand  53  29  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H7P
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
 H7P  C5   C   CH1   0  -0.346   2.2014   0.4031  -0.3424
 H7P  C6   C   CH2   0  -0.430   2.1519   1.5547   0.6750
 H7P  C7   C   CH2   0  -0.449   1.3752   2.7369   0.1064
 H7P  C2   C   CH1   0  -0.228  -0.0492   2.3604  -0.3049
 H7P  C3   C   CH2   0  -0.448   0.0132   1.1888  -1.2930
 H7P  C4   C   CH2   0  -0.426   0.7819  -0.0082  -0.7368
 H7P  C1   C   CH1   0  -0.384  -0.9616   2.0456   0.8977
 H7P  C8   C   CR6   0   0.290   3.0585  -0.7222   0.1726
 H7P  C9   C   CR66  0   0.066   4.4807  -0.6704   0.0568
 H7P  C10  C   CR16  0  -0.526   5.1674   0.4031  -0.5577
 H7P  C11  C   CR6   0   0.562   6.5267   0.3731  -0.6322
 H7P  C12  C   CR16  0  -0.417   7.2939  -0.6845  -0.1251
 H7P  C13  C   CR16  0  -0.274   6.6476  -1.7285   0.4737
 H7P  C14  C   CR66  0   0.187   5.2377  -1.7492   0.5839
 H7P  C15  C   CR16  0  -0.073   3.3719  -2.8332   1.2960
 H7P  C16  C   CR16  0  -0.431   2.5294  -1.8193   0.8007
 H7P  C17  C   C     0   0.564  -2.3846   1.8532   0.4008
 H7P  C18  C   CR6   0   0.382  -4.2124   0.1604   0.4357
 H7P  C19  C   CR16  0  -0.351  -4.5681  -1.0475   1.0411
 H7P  C20  C   CR16  0  -0.201  -5.8029  -1.6261   0.8147
 H7P  C21  C   CR6   0  -0.057  -6.7048  -0.9938  -0.0269
 H7P  C22  C   CR16  0  -0.201  -6.3718   0.2031  -0.6360
 H7P  C23  C   CR16  0  -0.318  -5.1317   0.7835  -0.4096
 H7P  CL   CL  CL    0  -0.134  -8.2564  -1.7102  -0.3181
 H7P  O    O   O     0  -0.465  -2.9740   2.7240  -0.2146
 H7P  C    C   CH3   0  -0.662  -0.9653   3.1434   1.9627
 H7P  N    N   N     0  -0.435   4.6719  -2.8151   1.1983
 H7P  F    F   F     0  -0.314   7.1749   1.3936  -1.2140
 H7P  H1   H   HCH1  0   0.243   2.6688   0.7918  -1.2556
 H7P  H2   H   HCH2  0   0.232   1.6916   1.1992   1.6032
 H7P  H3   H   HCH2  0   0.249   3.1623   1.8732   0.9418
 H7P  H4   H   HCH2  0   0.245   1.3735   3.5663   0.8159
 H7P  H5   H   HCH2  0   0.234   1.9001   3.1048  -0.7815
 H7P  H6   H   HCH1  0   0.241  -0.4876   3.2214  -0.8186
 H7P  H7   H   HCH2  0   0.240  -0.9884   0.8732  -1.5975
 H7P  H8   H   HCH2  0   0.235   0.5084   1.5312  -2.2069
 H7P  H9   H   HCH2  0   0.248   0.8179  -0.8036  -1.4847
 H7P  H10  H   HCH2  0   0.217   0.2467  -0.4207   0.1233
 H7P  H11  H   HCH1  0   0.251  -0.6216   1.1221   1.3753
 H7P  H12  H   HNH1  0   0.414  -2.3611   0.0341   1.2698
 H7P  H13  H   HCR6  0   0.275   4.6358   1.2504  -0.9682
 H7P  H14  H   HCR6  0   0.286   8.3723  -0.6642  -0.2108
 H7P  H15  H   HCR6  0   0.274   7.2053  -2.5626   0.8787
 H7P  H16  H   HCR6  0   0.264   2.9288  -3.6919   1.7895
 H7P  H17  H   HCR6  0   0.260   1.4622  -1.9355   0.9277
 H7P  H18  H   HCR6  0   0.281  -3.8701  -1.5456   1.7028
 H7P  H19  H   HCR6  0   0.283  -6.0545  -2.5625   1.2935
 H7P  H20  H   HCR6  0   0.281  -7.0720   0.6955  -1.2971
 H7P  H21  H   HCR6  0   0.289  -4.8988   1.7148  -0.8979
 H7P  H22  H   HCH3  0   0.233  -1.1629   4.1228   1.5257
 H7P  H23  H   HCH3  0   0.244  -1.7256   2.9512   2.7209
 H7P  H24  H   HCH3  0   0.243  -0.0062   3.1882   2.4770
 H7P  N1   N   NH1   0  -0.744  -2.9344   0.6505   0.7144

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
 H7P  C    C1   single    1.529  0.020  1.529
 H7P  C1   C17  single    1.520  0.020  1.520
 H7P  C1   C2   single    1.542  0.020  1.542
 H7P  C17  O    double    1.218  0.020  1.218
 H7P  C17  N1   single    1.359  0.020  1.359
 H7P  C2   C3   single    1.534  0.020  1.534
 H7P  C2   C7   single    1.530  0.020  1.530
 H7P  N1   C18  single    1.397  0.020  1.397
 H7P  C3   C4   single    1.527  0.020  1.527
 H7P  C19  C18  aromatic  1.397  0.020  1.397
 H7P  C19  C20  aromatic  1.382  0.020  1.382
 H7P  C18  C23  aromatic  1.396  0.020  1.396
 H7P  C7   C6   single    1.525  0.020  1.525
 H7P  C20  C21  aromatic  1.386  0.020  1.386
 H7P  C23  C22  aromatic  1.388  0.020  1.388
 H7P  C4   C5   single    1.530  0.020  1.530
 H7P  C21  C22  aromatic  1.384  0.020  1.384
 H7P  C21  CL   single    1.734  0.020  1.734
 H7P  F    C11  single    1.342  0.020  1.342
 H7P  C6   C5   single    1.537  0.020  1.537
 H7P  C5   C8   single    1.505  0.020  1.505
 H7P  C10  C11  aromatic  1.362  0.020  1.362
 H7P  C10  C9   aromatic  1.415  0.020  1.415
 H7P  C11  C12  aromatic  1.401  0.020  1.401
 H7P  C8   C9   aromatic  1.428  0.020  1.428
 H7P  C8   C16  aromatic  1.370  0.020  1.370
 H7P  C9   C14  aromatic  1.419  0.020  1.419
 H7P  C12  C13  aromatic  1.366  0.020  1.366
 H7P  C16  C15  aromatic  1.408  0.020  1.408
 H7P  C14  C13  aromatic  1.414  0.020  1.414
 H7P  C14  N    aromatic  1.354  0.020  1.354
 H7P  C15  N    aromatic  1.304  0.020  1.304
 H7P  C5   H1   single    0.970  0.020  1.090
 H7P  C6   H2   single    0.970  0.020  1.090
 H7P  C6   H3   single    0.970  0.020  1.090
 H7P  C7   H4   single    0.970  0.020  1.090
 H7P  C7   H5   single    0.970  0.020  1.090
 H7P  C2   H6   single    0.970  0.020  1.090
 H7P  C3   H7   single    0.970  0.020  1.090
 H7P  C3   H8   single    0.970  0.020  1.090
 H7P  C4   H9   single    0.970  0.020  1.090
 H7P  C4   H10  single    0.970  0.020  1.090
 H7P  C1   H11  single    0.970  0.020  1.090
 H7P  N1   H12  single    0.860  0.020  1.020
 H7P  C10  H13  single    0.930  0.020  1.080
 H7P  C12  H14  single    0.930  0.020  1.080
 H7P  C13  H15  single    0.930  0.020  1.080
 H7P  C15  H16  single    0.930  0.020  1.080
 H7P  C16  H17  single    0.930  0.020  1.080
 H7P  C19  H18  single    0.930  0.020  1.080
 H7P  C20  H19  single    0.930  0.020  1.080
 H7P  C22  H20  single    0.930  0.020  1.080
 H7P  C23  H21  single    0.930  0.020  1.080
 H7P  C    H22  single    0.970  0.020  1.090
 H7P  C    H23  single    0.970  0.020  1.090
 H7P  C    H24  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
 H7P  H1   C5   C8   107.88  3.000
 H7P  H1   C5   C4   106.03  3.000
 H7P  C8   C5   C4   114.56  3.000
 H7P  H1   C5   C6   107.41  3.000
 H7P  C8   C5   C6   110.60  3.000
 H7P  C4   C5   C6   110.01  3.000
 H7P  H3   C6   H2   106.04  3.000
 H7P  H3   C6   C7   109.64  3.000
 H7P  H2   C6   C7   110.71  3.000
 H7P  H3   C6   C5   110.50  3.000
 H7P  H2   C6   C5   109.34  3.000
 H7P  C7   C6   C5   110.51  3.000
 H7P  H5   C7   H4   105.81  3.000
 H7P  H5   C7   C2   108.12  3.000
 H7P  H4   C7   C2   111.13  3.000
 H7P  H5   C7   C6   108.58  3.000
 H7P  H4   C7   C6   110.34  3.000
 H7P  C2   C7   C6   112.57  3.000
 H7P  H6   C2   C1   106.84  3.000
 H7P  H6   C2   C3   108.36  3.000
 H7P  C1   C2   C3   111.75  3.000
 H7P  H6   C2   C7   107.79  3.000
 H7P  C3   C2   C7   108.87  3.000
 H7P  C1   C2   C7   113.05  3.000
 H7P  H8   C3   H7   105.79  3.000
 H7P  H8   C3   C4   108.76  3.000
 H7P  H7   C3   C4   109.65  3.000
 H7P  H8   C3   C2   108.50  3.000
 H7P  H7   C3   C2   111.27  3.000
 H7P  C4   C3   C2   112.61  3.000
 H7P  H10  C4   H9   106.25  3.000
 H7P  H10  C4   C3   109.61  3.000
 H7P  H9   C4   C3   109.75  3.000
 H7P  H10  C4   C5   110.66  3.000
 H7P  H9   C4   C5   109.98  3.000
 H7P  C3   C4   C5   110.50  3.000
 H7P  H11  C1   C    107.62  3.000
 H7P  H11  C1   C17  109.08  3.000
 H7P  C    C1   C17  108.44  3.000
 H7P  H11  C1   C2   109.20  3.000
 H7P  C17  C1   C2   108.96  3.000
 H7P  C    C1   C2   113.45  3.000
 H7P  C16  C8   C9   116.79  3.000
 H7P  C16  C8   C5   122.37  3.000
 H7P  C9   C8   C5   120.82  3.000
 H7P  C14  C9   C10  118.63  3.000
 H7P  C14  C9   C8   118.26  3.000
 H7P  C10  C9   C8   123.11  3.000
 H7P  H13  C10  C11  119.16  3.000
 H7P  H13  C10  C9   121.40  3.000
 H7P  C11  C10  C9   119.44  3.000
 H7P  F    C11  C12  117.80  3.000
 H7P  C12  C11  C10  122.91  3.000
 H7P  F    C11  C10  119.29  3.000
 H7P  H14  C12  C13  121.37  3.000
 H7P  H14  C12  C11  120.19  3.000
 H7P  C13  C12  C11  118.45  3.000
 H7P  H15  C13  C14  118.25  3.000
 H7P  H15  C13  C12  120.63  3.000
 H7P  C14  C13  C12  121.12  3.000
 H7P  N    C14  C13  117.61  3.000
 H7P  N    C14  C9   122.95  3.000
 H7P  C13  C14  C9   119.44  3.000
 H7P  H16  C15  N    116.88  3.000
 H7P  H16  C15  C16  119.05  3.000
 H7P  N    C15  C16  124.07  3.000
 H7P  H17  C16  C15  118.15  3.000
 H7P  H17  C16  C8   121.41  3.000
 H7P  C15  C16  C8   120.44  3.000
 H7P  O    C17  N1   123.60  3.000
 H7P  N1   C17  C1   114.55  3.000
 H7P  O    C17  C1   121.85  3.000
 H7P  C23  C18  C19  118.73  3.000
 H7P  C23  C18  N1   124.53  3.000
 H7P  C19  C18  N1   116.73  3.000
 H7P  H18  C19  C20  118.89  3.000
 H7P  H18  C19  C18  119.88  3.000
 H7P  C20  C19  C18  121.23  3.000
 H7P  H19  C20  C21  120.83  3.000
 H7P  H19  C20  C19  119.86  3.000
 H7P  C21  C20  C19  119.32  3.000
 H7P  CL   C21  C22  119.93  3.000
 H7P  CL   C21  C20  119.72  3.000
 H7P  C22  C21  C20  120.35  3.000
 H7P  H20  C22  C23  119.20  3.000
 H7P  H20  C22  C21  120.47  3.000
 H7P  C23  C22  C21  120.33  3.000
 H7P  H21  C23  C22  118.74  3.000
 H7P  H21  C23  C18  121.21  3.000
 H7P  C22  C23  C18  120.04  3.000
 H7P  H24  C    H23  107.03  3.000
 H7P  H24  C    H22  108.17  3.000
 H7P  H23  C    H22  108.08  3.000
 H7P  H24  C    C1   110.87  3.000
 H7P  H23  C    C1   111.05  3.000
 H7P  H22  C    C1   111.47  3.000
 H7P  C15  N    C14  117.48  3.000
 H7P  H12  N1   C18  114.55  3.000
 H7P  H12  N1   C17  115.98  3.000
 H7P  C18  N1   C17  129.39  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
 H7P  CONST_01  C11  C10  C9   C8   180.00   0.0  0
 H7P  CONST_02  C13  C14  C9   C8   180.00   0.0  0
 H7P  CONST_03  N    C14  C9   C8     0.00   0.0  0
 H7P  CONST_04  N    C15  C16  C8     0.00   0.0  0
 H7P  CONST_05  C12  C11  C10  C9     0.00   0.0  0
 H7P  CONST_06  C15  C16  C8   C9     0.00   0.0  0
 H7P  CONST_07  C12  C13  C14  C9     0.00   0.0  0
 H7P  CONST_08  C15  N    C14  C9     0.00   0.0  0
 H7P  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 H7P  CONST_10  C16  C8   C9   C10  180.00   0.0  0
 H7P  CONST_11  C13  C14  C9   C10    0.00   0.0  0
 H7P  CONST_12  N    C14  C9   C10  180.00   0.0  0
 H7P  CONST_13  C14  C9   C10  C11    0.00   0.0  0
 H7P  CONST_14  C14  C13  C12  C11    0.00   0.0  0
 H7P  CONST_15  N    C14  C13  C12  180.00   0.0  0
 H7P  CONST_16  C15  N    C14  C13  180.00   0.0  0
 H7P  CONST_17  C16  C8   C9   C14    0.00   0.0  0
 H7P  CONST_18  C16  C15  N    C14    0.00   0.0  0
 H7P  CONST_19  C21  C20  C19  C18    0.00   0.0  0
 H7P  CONST_20  C21  C22  C23  C18    0.00   0.0  0
 H7P  CONST_21  C22  C23  C18  C19    0.00   0.0  0
 H7P  CONST_22  C22  C21  C20  C19    0.00   0.0  0
 H7P  CONST_23  C23  C18  C19  C20    0.00   0.0  0
 H7P  CONST_24  C23  C22  C21  C20    0.00   0.0  0
 H7P  CONST_25  C10  C9   C8   C5     0.00   0.0  0
 H7P  CONST_26  C14  C9   C8   C5   180.00   0.0  0
 H7P  CONST_27  C15  C16  C8   C5   180.00   0.0  0
 H7P  CONST_28  C20  C19  C18  N1   180.00   0.0  0
 H7P  CONST_29  C22  C23  C18  N1   180.00   0.0  0
 H7P  CONST_30  F    C11  C10  C9   180.00   0.0  0
 H7P  CONST_31  F    C11  C12  C13  180.00   0.0  0
 H7P  CONST_32  CL   C21  C20  C19  180.00   0.0  0
 H7P  CONST_33  CL   C21  C22  C23  180.00   0.0  0
 H7P  CONST_34  H17  C16  C8   C5     0.00   0.0  0
 H7P  CONST_35  H13  C10  C9   C8     0.00   0.0  0
 H7P  CONST_36  H16  C15  C16  C8   180.00   0.0  0
 H7P  CONST_37  H15  C13  C14  C9   180.00   0.0  0
 H7P  CONST_38  H14  C12  C11  C10  180.00   0.0  0
 H7P  CONST_39  H19  C20  C19  C18  180.00   0.0  0
 H7P  CONST_40  H20  C22  C23  C18  180.00   0.0  0
 H7P  CONST_41  H21  C23  C18  C19  180.00   0.0  0
 H7P  CONST_42  H18  C19  C20  C21  180.00   0.0  0
 H7P  CONST_43  C19  C18  N1   C17  180.00   0.0  0
 H7P  CONST_44  C23  C18  N1   C17    0.00   0.0  0
 H7P  CONST_45  H12  N1   C18  C19    0.00   0.0  0
 H7P  CONST_46  C18  N1   C17  C1   180.00   0.0  0
 H7P  CONST_47  O    C17  N1   C18    0.00   0.0  0
 H7P  Var_01    C2   C3   C4   C5   -57.20  30.0  1
 H7P  Var_02    C2   C7   C6   C5    57.33  30.0  1

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
 H7P  chir_01  C5  C4  C6   C8  negativ
 H7P  chir_02  C2  C1  C3   C7  positiv
 H7P  chir_03  C1  C2  C17  C   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
 H7P  plan-1  C18  0.020
 H7P  plan-1  C19  0.020
 H7P  plan-1  C20  0.020
 H7P  plan-1  C21  0.020
 H7P  plan-1  C22  0.020
 H7P  plan-1  C23  0.020
 H7P  plan-1  CL   0.020
 H7P  plan-1  H18  0.020
 H7P  plan-1  H19  0.020
 H7P  plan-1  H20  0.020
 H7P  plan-1  H21  0.020
 H7P  plan-1  N1   0.020
 H7P  plan-2  C5   0.020
 H7P  plan-2  C8   0.020
 H7P  plan-2  C9   0.020
 H7P  plan-2  C10  0.020
 H7P  plan-2  C11  0.020
 H7P  plan-2  C12  0.020
 H7P  plan-2  C13  0.020
 H7P  plan-2  C14  0.020
 H7P  plan-2  C15  0.020
 H7P  plan-2  C16  0.020
 H7P  plan-2  N    0.020
 H7P  plan-2  F    0.020
 H7P  plan-2  H13  0.020
 H7P  plan-2  H14  0.020
 H7P  plan-2  H15  0.020
 H7P  plan-2  H16  0.020
 H7P  plan-2  H17  0.020
 H7P  plan-3  C1   0.020
 H7P  plan-3  C17  0.020
 H7P  plan-3  C18  0.020
 H7P  plan-3  O    0.020
 H7P  plan-3  H12  0.020
 H7P  plan-3  N1   0.020

