# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 14:38:57 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C(=O)NCc2ccc3N(CCCc3c2)C(=O)c4cccc(Cl)c4
#
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
 U6G  U6G  4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide  ligand  50  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U6G
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
 U6G  C2    C   CR6   0  -0.041  78.1691  16.3394  31.2051
 U6G  C3    C   CR16  0  -0.198  77.2323  16.8318  32.1025
 U6G  C4    C   CR16  0  -0.274  76.0342  16.1571  32.2638
 U6G  C5    C   CR6   0  -0.022  75.7746  14.9856  31.5574
 U6G  C6    C   CR16  0  -0.295  76.7264  14.5143  30.6573
 U6G  C7    C   CR16  0  -0.193  77.9234  15.1891  30.4729
 U6G  C8    C   C     0   0.525  74.4546  14.3123  31.7553
 U6G  O9    O   O     0  -0.469  73.4498  14.9555  32.0194
 U6G  N10   N   NH1   0  -0.646  74.4486  12.9733  31.6342
 U6G  C11   C   CH2   0  -0.336  73.2330  12.2040  31.7284
 U6G  C12   C   CR6   0   0.099  72.3499  12.2917  30.5063
 U6G  C15   C   CR6   0   0.299  70.6984  12.3058  28.2462
 U6G  C16   C   CR6   0   0.079  72.0597  12.5741  28.1083
 U6G  C17   C   CH2   0  -0.490  72.6755  12.9356  26.7811
 U6G  C18   C   CH2   0  -0.445  71.7116  12.7879  25.6119
 U6G  C19   C   CH2   0  -0.340  70.3130  13.2043  26.0328
 U6G  C23   C   CR6   0  -0.091  68.0890  11.3675  25.7141
 U6G  C24   C   CR16  0  -0.247  67.2245  12.4494  25.5835
 U6G  C27   C   CR6   0  -0.027  67.0886  10.3490  23.7943
 U6G  C30   C   CR16  0  -0.353  72.8627  12.5571  29.2481
 U6G  CL1   CL  CL    0  -0.116  79.6654  17.1798  30.9894
 U6G  C13   C   CR16  0  -0.320  70.9801  12.0646  30.6267
 U6G  C14   C   CR16  0  -0.261  70.1633  12.0752  29.5133
 U6G  N20   N   NT    0  -0.564  69.8555  12.3224  27.1049
 U6G  O22   O   O     0  -0.443  69.0126  10.2579  27.5631
 U6G  C25   C   CR16  0  -0.246  66.2909  12.4670  24.5585
 U6G  C26   C   CR16  0  -0.211  66.2205  11.4207  23.6503
 U6G  CL28  CL  CL    0  -0.121  67.0146   9.0353  22.6677
 U6G  C29   C   CR16  0  -0.231  68.0119  10.3015  24.8246
 U6G  H1    H   HCR6  0   0.284  77.4313  17.7327  32.6669
 U6G  H2    H   HCR6  0   0.270  75.2995  16.5462  32.9560
 U6G  H3    H   HCR6  0   0.274  76.5406  13.6287  30.0624
 U6G  H4    H   HCR6  0   0.285  78.6507  14.8221  29.7620
 U6G  H5    H   HNH1  0   0.412  75.3136  12.4755  31.5060
 U6G  H6    H   HCH2  0   0.258  72.6676  12.5048  32.6127
 U6G  H7    H   HCH2  0   0.277  73.5261  11.1654  31.8886
 U6G  H8    H   HCH2  0   0.259  73.5738  12.3373  26.6154
 U6G  H9    H   HCH2  0   0.254  73.0149  13.9740  26.8411
 U6G  H10   H   HCH2  0   0.240  71.6771  11.7534  25.2611
 U6G  H11   H   HCH2  0   0.250  72.0428  13.3984  24.7707
 U6G  H12   H   HCH2  0   0.258  70.3060  14.2334  26.3991
 U6G  H13   H   HCH2  0   0.280  69.6297  13.1571  25.1908
 U6G  H14   H   HCR6  0   0.275  67.2734  13.2747  26.2824
 U6G  H15   H   HCR6  0   0.244  73.9213  12.7625  29.1294
 U6G  H16   H   HCR6  0   0.248  70.5443  11.8871  31.6030
 U6G  H17   H   HCR6  0   0.259  69.0996  11.9218  29.6328
 U6G  H18   H   HCR6  0   0.274  65.6115  13.3029  24.4601
 U6G  H19   H   HCR6  0   0.284  65.4996  11.4403  22.8443
 U6G  H20   H   HCR6  0   0.284  68.6707   9.4497  24.9300
 U6G  C21   C   C     0   0.509  69.0342  11.2578  26.8690

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
 U6G  CL28  C27  single    1.732  0.020  1.732
 U6G  C26   C27  aromatic  1.387  0.020  1.387
 U6G  C26   C25  aromatic  1.387  0.020  1.387
 U6G  C27   C29  aromatic  1.384  0.020  1.384
 U6G  C25   C24  aromatic  1.387  0.020  1.387
 U6G  C29   C23  aromatic  1.391  0.020  1.391
 U6G  C18   C19  single    1.519  0.020  1.519
 U6G  C18   C17  single    1.522  0.020  1.522
 U6G  C24   C23  aromatic  1.391  0.020  1.391
 U6G  C23   C21  single    1.496  0.020  1.496
 U6G  C19   N20  single    1.462  0.020  1.462
 U6G  C17   C16  single    1.507  0.020  1.507
 U6G  C21   N20  single    1.365  0.020  1.365
 U6G  C21   O22  double    1.217  0.020  1.217
 U6G  N20   C15  single    1.419  0.020  1.419
 U6G  C16   C15  aromatic  1.394  0.020  1.394
 U6G  C16   C30  aromatic  1.394  0.020  1.394
 U6G  C15   C14  aromatic  1.395  0.020  1.395
 U6G  C30   C12  aromatic  1.384  0.020  1.384
 U6G  C14   C13  aromatic  1.381  0.020  1.381
 U6G  C12   C13  aromatic  1.394  0.020  1.394
 U6G  C12   C11  single    1.510  0.020  1.510
 U6G  C7    C6   aromatic  1.386  0.020  1.386
 U6G  C7    C2   aromatic  1.386  0.020  1.386
 U6G  C6    C5   aromatic  1.392  0.020  1.392
 U6G  CL1   C2   single    1.730  0.020  1.730
 U6G  N10   C11  single    1.442  0.020  1.442
 U6G  N10   C8   single    1.344  0.020  1.344
 U6G  C2    C3   aromatic  1.388  0.020  1.388
 U6G  C5    C8   single    1.495  0.020  1.495
 U6G  C5    C4   aromatic  1.392  0.020  1.392
 U6G  C8    O9   double    1.222  0.020  1.222
 U6G  C3    C4   aromatic  1.384  0.020  1.384
 U6G  C3    H1   single    0.930  0.020  1.080
 U6G  C4    H2   single    0.930  0.020  1.080
 U6G  C6    H3   single    0.930  0.020  1.080
 U6G  C7    H4   single    0.930  0.020  1.080
 U6G  N10   H5   single    0.860  0.020  1.020
 U6G  C11   H6   single    0.970  0.020  1.090
 U6G  C11   H7   single    0.970  0.020  1.090
 U6G  C17   H8   single    0.970  0.020  1.090
 U6G  C17   H9   single    0.970  0.020  1.090
 U6G  C18   H10  single    0.970  0.020  1.090
 U6G  C18   H11  single    0.970  0.020  1.090
 U6G  C19   H12  single    0.970  0.020  1.090
 U6G  C19   H13  single    0.970  0.020  1.090
 U6G  C24   H14  single    0.930  0.020  1.080
 U6G  C30   H15  single    0.930  0.020  1.080
 U6G  C13   H16  single    0.930  0.020  1.080
 U6G  C14   H17  single    0.930  0.020  1.080
 U6G  C25   H18  single    0.930  0.020  1.080
 U6G  C26   H19  single    0.930  0.020  1.080
 U6G  C29   H20  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
 U6G  CL1   C2   C7    119.40  3.000
 U6G  CL1   C2   C3    119.49  3.000
 U6G  C7    C2   C3    121.11  3.000
 U6G  H1    C3   C4    120.29  3.000
 U6G  H1    C3   C2    120.59  3.000
 U6G  C4    C3   C2    119.12  3.000
 U6G  H2    C4   C5    120.04  3.000
 U6G  H2    C4   C3    119.13  3.000
 U6G  C5    C4   C3    120.82  3.000
 U6G  C8    C5   C6    122.46  3.000
 U6G  C8    C5   C4    118.45  3.000
 U6G  C6    C5   C4    119.04  3.000
 U6G  H3    C6   C7    118.24  3.000
 U6G  H3    C6   C5    120.98  3.000
 U6G  C7    C6   C5    120.76  3.000
 U6G  H4    C7   C6    120.19  3.000
 U6G  H4    C7   C2    120.66  3.000
 U6G  C6    C7   C2    119.14  3.000
 U6G  N10   C8   O9    122.69  3.000
 U6G  O9    C8   C5    121.17  3.000
 U6G  N10   C8   C5    116.13  3.000
 U6G  H5    N10  C11   117.98  3.000
 U6G  H5    N10  C8    120.03  3.000
 U6G  C11   N10  C8    121.96  3.000
 U6G  H7    C11  H6    106.40  3.000
 U6G  H7    C11  C12   109.34  3.000
 U6G  H6    C11  C12   109.67  3.000
 U6G  H7    C11  N10   106.92  3.000
 U6G  H6    C11  N10   110.04  3.000
 U6G  C12   C11  N10   114.15  3.000
 U6G  C13   C12  C30   118.29  3.000
 U6G  C13   C12  C11   119.69  3.000
 U6G  C30   C12  C11   122.00  3.000
 U6G  N20   C15  C14   120.32  3.000
 U6G  C14   C15  C16   119.75  3.000
 U6G  N20   C15  C16   119.88  3.000
 U6G  C30   C16  C17   119.17  3.000
 U6G  C30   C16  C15   118.63  3.000
 U6G  C17   C16  C15   122.15  3.000
 U6G  H9    C17  H8    105.85  3.000
 U6G  H9    C17  C18   109.30  3.000
 U6G  H8    C17  C18   110.56  3.000
 U6G  H9    C17  C16   107.82  3.000
 U6G  H8    C17  C16   109.78  3.000
 U6G  C18   C17  C16   113.23  3.000
 U6G  H11   C18  H10   106.97  3.000
 U6G  H11   C18  C19   109.87  3.000
 U6G  H10   C18  C19   108.62  3.000
 U6G  H11   C18  C17   110.22  3.000
 U6G  H10   C18  C17   111.00  3.000
 U6G  C19   C18  C17   110.10  3.000
 U6G  H13   C19  H12   107.28  3.000
 U6G  H13   C19  N20   110.22  3.000
 U6G  H12   C19  N20   108.69  3.000
 U6G  H13   C19  C18   110.66  3.000
 U6G  H12   C19  C18   110.92  3.000
 U6G  N20   C19  C18   109.03  3.000
 U6G  C29   C23  C24   120.12  3.000
 U6G  C24   C23  C21   121.47  3.000
 U6G  C29   C23  C21   118.20  3.000
 U6G  H14   C24  C25   119.86  3.000
 U6G  H14   C24  C23   120.28  3.000
 U6G  C25   C24  C23   119.85  3.000
 U6G  C29   C27  CL28  119.11  3.000
 U6G  C29   C27  C26   121.42  3.000
 U6G  CL28  C27  C26   119.46  3.000
 U6G  H15   C30  C16   118.05  3.000
 U6G  H15   C30  C12   119.82  3.000
 U6G  C16   C30  C12   122.14  3.000
 U6G  H16   C13  C14   119.32  3.000
 U6G  H16   C13  C12   119.98  3.000
 U6G  C14   C13  C12   120.69  3.000
 U6G  H17   C14  C13   119.45  3.000
 U6G  H17   C14  C15   120.08  3.000
 U6G  C13   C14  C15   120.46  3.000
 U6G  C21   N20  C19   122.15  3.000
 U6G  C21   N20  C15   119.16  3.000
 U6G  C19   N20  C15   114.27  3.000
 U6G  H18   C25  C26   119.43  3.000
 U6G  H18   C25  C24   120.00  3.000
 U6G  C26   C25  C24   120.57  3.000
 U6G  H19   C26  C25   120.53  3.000
 U6G  H19   C26  C27   120.58  3.000
 U6G  C25   C26  C27   118.89  3.000
 U6G  H20   C29  C27   120.37  3.000
 U6G  H20   C29  C23   120.50  3.000
 U6G  C27   C29  C23   119.13  3.000
 U6G  O22   C21  N20   123.55  3.000
 U6G  O22   C21  C23   119.28  3.000
 U6G  N20   C21  C23   117.14  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
 U6G  CONST_01  C5    C6   C7   C2      0.00   0.0  0
 U6G  CONST_02  C5    C4   C3   C2      0.00   0.0  0
 U6G  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 U6G  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 U6G  CONST_05  C7    C6   C5   C4      0.00   0.0  0
 U6G  CONST_06  C7    C2   C3   C4      0.00   0.0  0
 U6G  CONST_07  C15   C16  C30  C12     0.00   0.0  0
 U6G  CONST_08  C15   C14  C13  C12     0.00   0.0  0
 U6G  CONST_09  C13   C14  C15  C16     0.00   0.0  0
 U6G  CONST_10  C13   C12  C30  C16     0.00   0.0  0
 U6G  CONST_11  C26   C27  C29  C23     0.00   0.0  0
 U6G  CONST_12  C26   C25  C24  C23     0.00   0.0  0
 U6G  CONST_13  C27   C26  C25  C24     0.00   0.0  0
 U6G  CONST_14  C27   C29  C23  C24     0.00   0.0  0
 U6G  CONST_15  C14   C15  C16  C30     0.00   0.0  0
 U6G  CONST_16  C14   C13  C12  C30     0.00   0.0  0
 U6G  CONST_17  C29   C27  C26  C25     0.00   0.0  0
 U6G  CONST_18  C29   C23  C24  C25     0.00   0.0  0
 U6G  CONST_19  C8    C5   C4   C3    180.00   0.0  0
 U6G  CONST_20  CL1   C2   C3   C4    180.00   0.0  0
 U6G  CONST_21  CL1   C2   C7   C6    180.00   0.0  0
 U6G  CONST_22  C8    C5   C6   C7    180.00   0.0  0
 U6G  CONST_23  C16   C30  C12  C11   180.00   0.0  0
 U6G  CONST_24  C14   C13  C12  C11   180.00   0.0  0
 U6G  CONST_25  C27   C29  C23  C21   180.00   0.0  0
 U6G  CONST_26  C25   C24  C23  C21   180.00   0.0  0
 U6G  CONST_27  CL28  C27  C29  C23   180.00   0.0  0
 U6G  CONST_28  CL28  C27  C26  C25   180.00   0.0  0
 U6G  CONST_29  C23   C21  N20  C15   180.00   0.0  0
 U6G  CONST_31  H3    C6   C7   C2    180.00   0.0  0
 U6G  CONST_32  H2    C4   C3   C2    180.00   0.0  0
 U6G  CONST_33  H4    C7   C2   C3    180.00   0.0  0
 U6G  CONST_34  H1    C3   C4   C5    180.00   0.0  0
 U6G  CONST_35  H17   C14  C13  C12   180.00   0.0  0
 U6G  CONST_36  H15   C30  C16  C15   180.00   0.0  0
 U6G  CONST_37  H16   C13  C14  C15   180.00   0.0  0
 U6G  CONST_38  H18   C25  C24  C23   180.00   0.0  0
 U6G  CONST_39  H19   C26  C25  C24   180.00   0.0  0
 U6G  CONST_40  H20   C29  C23  C24   180.00   0.0  0
 U6G  CONST_41  H14   C24  C25  C26   180.00   0.0  0
 U6G  CONST_42  O22   C21  N20  C15     0.00   0.0  0
 U6G  CONST_44  C11   N10  C8   C5    180.00   0.0  0
 U6G  CONST_45  H5    N10  C8   C5      0.00   0.0  0
 U6G  CONST_46  C11   N10  C8   O9      0.00   0.0  0
 U6G  Var_01    C18   C19  N20  C15    57.63  30.0  1
 U6G  Var_02    C18   C17  C16  C15    -7.88  30.0  1
 U6G  Var_03    C19   C18  C17  C16    36.91  30.0  1
 U6G  Var_04    C19   N20  C15  C16   -27.83  30.0  1
 U6G  Var_05    N20   C19  C18  C17   -61.86  30.0  1
 U6G  Var_06    N20   C21  C23  C24   -53.21  30.0  2
 U6G  Var_07    N10   C8   C5   C4   -148.72  30.0  2
 U6G  Var_08    C30   C12  C11  N10    26.77  30.0  2
 U6G  Var_09    C12   C11  N10  C8     75.11  30.0  3

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
 U6G  plan-1  C2    0.020
 U6G  plan-1  C3    0.020
 U6G  plan-1  C4    0.020
 U6G  plan-1  C5    0.020
 U6G  plan-1  C6    0.020
 U6G  plan-1  C7    0.020
 U6G  plan-1  C8    0.020
 U6G  plan-1  CL1   0.020
 U6G  plan-1  H1    0.020
 U6G  plan-1  H2    0.020
 U6G  plan-1  H3    0.020
 U6G  plan-1  H4    0.020
 U6G  plan-2  C23   0.020
 U6G  plan-2  C24   0.020
 U6G  plan-2  C27   0.020
 U6G  plan-2  C25   0.020
 U6G  plan-2  C26   0.020
 U6G  plan-2  CL28  0.020
 U6G  plan-2  C29   0.020
 U6G  plan-2  H14   0.020
 U6G  plan-2  H18   0.020
 U6G  plan-2  H19   0.020
 U6G  plan-2  H20   0.020
 U6G  plan-2  C21   0.020
 U6G  plan-3  C11   0.020
 U6G  plan-3  C12   0.020
 U6G  plan-3  C15   0.020
 U6G  plan-3  C16   0.020
 U6G  plan-3  C17   0.020
 U6G  plan-3  C30   0.020
 U6G  plan-3  C13   0.020
 U6G  plan-3  C14   0.020
 U6G  plan-3  N20   0.020
 U6G  plan-3  H15   0.020
 U6G  plan-3  H16   0.020
 U6G  plan-3  H17   0.020
 U6G  plan-4  C5    0.020
 U6G  plan-4  C8    0.020
 U6G  plan-4  O9    0.020
 U6G  plan-4  N10   0.020
 U6G  plan-4  C11   0.020
 U6G  plan-4  H5    0.020
 U6G  plan-5  C15   0.020
 U6G  plan-5  C19   0.020
 U6G  plan-5  C23   0.020
 U6G  plan-5  N20   0.020
 U6G  plan-5  O22   0.020
 U6G  plan-5  C21   0.020

