# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:13:08 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl
#
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
 7MV  7MV  N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide  ligand  46  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7MV
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
 7MV  C4   C   CH2   0  -0.332  -4.7342  -0.2810  -1.7028
 7MV  C5   C   CR16  0  -0.243  -7.6166  -2.2935  -0.2881
 7MV  C6   C   CR16  0  -0.270  -7.3852  -2.2311   1.0810
 7MV  C1   C   CR6   0   0.088  -5.6331  -0.9744  -0.7035
 7MV  C3   C   CR16  0  -0.295  -6.7454  -1.6724  -1.1705
 7MV  C2   C   CR16  0  -0.300  -5.4076  -0.9181   0.6671
 7MV  C19  C   CH2   0  -0.391   2.9882   1.3876   1.9937
 7MV  C18  C   CR15  0  -0.020   2.2779   3.4578   0.7675
 7MV  C20  C   CR6   0   0.126   3.5385   0.2174   1.2170
 7MV  C23  C   CR6   0   0.634   4.5291  -0.6814  -0.7653
 7MV  C21  C   CR16  0  -0.437   4.0170   0.3965  -0.0771
 7MV  C15  C   CR6   0  -0.245   4.5804  -1.9450  -0.1963
 7MV  C22  C   CR16  0  -0.329   3.5857  -1.0466   1.7904
 7MV  C17  C   CR15  0  -0.426   1.2023   3.8904   0.0527
 7MV  C16  C   CR16  0  -0.281   0.1688   0.5593   1.0072
 7MV  C7   C   CR16  0  -0.239  -6.2773  -1.5430   1.5538
 7MV  C8   C   CR16  0  -0.192   4.1059  -2.1264   1.0909
 7MV  C9   C   C     0   0.523  -3.0548   1.3131  -0.8705
 7MV  C10  C   CR6   0  -0.048  -1.6860   1.4520  -0.2935
 7MV  C11  C   CR16  0  -0.319  -1.0852   0.4173   0.4512
 7MV  C12  C   CR16  0  -0.377  -1.0234   2.6565  -0.4747
 7MV  C13  C   CR56  0   0.078   0.2540   2.8206   0.0586
 7MV  C14  C   CR56  0   0.384   0.8340   1.7662   0.7995
 7MV  CL   CL  CL    0  -0.090   5.2274  -3.2584  -1.1028
 7MV  F    F   F     0  -0.294   4.9888  -0.5137  -2.0069
 7MV  O    O   O     0  -0.488  -3.7743   2.2881  -1.0457
 7MV  N1   N   NH1   0  -0.653  -3.4327   0.0593  -1.1919
 7MV  N2   N   NR5   0  -0.526   2.0621   2.1815   1.2245
 7MV  H1   H   HCH2  0   0.267  -4.6119  -0.9186  -2.5804
 7MV  H2   H   HCH2  0   0.270  -5.2159   0.6330  -2.0517
 7MV  H3   H   HCR6  0   0.255  -8.4756  -2.8304  -0.6699
 7MV  H4   H   HCR6  0   0.254  -8.0617  -2.7185   1.7711
 7MV  H5   H   HCR6  0   0.250  -6.9319  -1.7322  -2.2369
 7MV  H6   H   HCR6  0   0.243  -4.5447  -0.3925   1.0558
 7MV  H7   H   HCH2  0   0.286   2.5005   1.0350   2.9047
 7MV  H8   H   HCH2  0   0.298   3.8018   2.0413   2.3110
 7MV  H9   H   HCR5  0   0.293   3.2009   3.9658   1.0009
 7MV  H10  H   HCR6  0   0.284   3.9964   1.3676  -0.5578
 7MV  H11  H   HCR6  0   0.274   3.2090  -1.2025   2.7932
 7MV  H12  H   HCR5  0   0.252   1.0971   4.8544  -0.4185
 7MV  H13  H   HCR6  0   0.269   0.6028  -0.2449   1.5867
 7MV  H14  H   HCR6  0   0.255  -6.0834  -1.4911   2.6176
 7MV  H15  H   HCR6  0   0.292   4.1343  -3.1085   1.5424
 7MV  H16  H   HCR6  0   0.252  -1.6171  -0.5083   0.6311
 7MV  H17  H   HCR6  0   0.253  -1.4900   3.4565  -1.0352
 7MV  H18  H   HNH1  0   0.409  -2.7586  -0.6855  -1.1278

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
 7MV  CL   C15  single    1.722  0.020  1.722
 7MV  F    C23  single    1.335  0.020  1.335
 7MV  C15  C23  aromatic  1.387  0.020  1.387
 7MV  C15  C8   aromatic  1.384  0.020  1.384
 7MV  C23  C21  aromatic  1.378  0.020  1.378
 7MV  C21  C20  aromatic  1.391  0.020  1.391
 7MV  C8   C22  aromatic  1.388  0.020  1.388
 7MV  C22  C20  aromatic  1.389  0.020  1.389
 7MV  C20  C19  single    1.508  0.020  1.508
 7MV  C19  N2   single    1.442  0.020  1.442
 7MV  C18  N2   aromatic  1.373  0.020  1.373
 7MV  C18  C17  aromatic  1.362  0.020  1.362
 7MV  N2   C14  aromatic  1.364  0.020  1.364
 7MV  C17  C13  aromatic  1.430  0.020  1.430
 7MV  C14  C13  aromatic  1.413  0.020  1.413
 7MV  C14  C16  aromatic  1.394  0.020  1.394
 7MV  C13  C12  aromatic  1.394  0.020  1.394
 7MV  C16  C11  aromatic  1.379  0.020  1.379
 7MV  C12  C10  aromatic  1.387  0.020  1.387
 7MV  C11  C10  aromatic  1.409  0.020  1.409
 7MV  C10  C9   single    1.492  0.020  1.492
 7MV  C5   C6   aromatic  1.390  0.020  1.390
 7MV  C5   C3   aromatic  1.387  0.020  1.387
 7MV  C6   C7   aromatic  1.387  0.020  1.387
 7MV  C3   C1   aromatic  1.394  0.020  1.394
 7MV  C7   C2   aromatic  1.390  0.020  1.390
 7MV  N1   C9   single    1.348  0.020  1.348
 7MV  N1   C4   single    1.439  0.020  1.439
 7MV  C9   O    double    1.224  0.020  1.224
 7MV  C1   C2   aromatic  1.390  0.020  1.390
 7MV  C1   C4   single    1.512  0.020  1.512
 7MV  C4   H1   single    0.970  0.020  1.090
 7MV  C4   H2   single    0.970  0.020  1.090
 7MV  C5   H3   single    0.930  0.020  1.080
 7MV  C6   H4   single    0.930  0.020  1.080
 7MV  C3   H5   single    0.930  0.020  1.080
 7MV  C2   H6   single    0.930  0.020  1.080
 7MV  C19  H7   single    0.970  0.020  1.090
 7MV  C19  H8   single    0.970  0.020  1.090
 7MV  C18  H9   single    0.930  0.020  1.080
 7MV  C21  H10  single    0.930  0.020  1.080
 7MV  C22  H11  single    0.930  0.020  1.080
 7MV  C17  H12  single    0.930  0.020  1.080
 7MV  C16  H13  single    0.930  0.020  1.080
 7MV  C7   H14  single    0.930  0.020  1.080
 7MV  C8   H15  single    0.930  0.020  1.080
 7MV  C11  H16  single    0.930  0.020  1.080
 7MV  C12  H17  single    0.930  0.020  1.080
 7MV  N1   H18  single    0.860  0.020  1.020

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
 7MV  H2   C4   H1   106.37  3.000
 7MV  H2   C4   N1   108.36  3.000
 7MV  H1   C4   N1   108.79  3.000
 7MV  H2   C4   C1   109.46  3.000
 7MV  H1   C4   C1   109.27  3.000
 7MV  N1   C4   C1   114.29  3.000
 7MV  H3   C5   C3   119.75  3.000
 7MV  H3   C5   C6   120.12  3.000
 7MV  C3   C5   C6   120.13  3.000
 7MV  H4   C6   C7   120.35  3.000
 7MV  H4   C6   C5   120.25  3.000
 7MV  C7   C6   C5   119.40  3.000
 7MV  C2   C1   C3   118.69  3.000
 7MV  C2   C1   C4   122.44  3.000
 7MV  C3   C1   C4   118.85  3.000
 7MV  H5   C3   C1   119.63  3.000
 7MV  H5   C3   C5   119.54  3.000
 7MV  C1   C3   C5   120.83  3.000
 7MV  H6   C2   C7   119.19  3.000
 7MV  H6   C2   C1   120.20  3.000
 7MV  C7   C2   C1   120.61  3.000
 7MV  H8   C19  H7   106.49  3.000
 7MV  H8   C19  N2   107.71  3.000
 7MV  H7   C19  N2   109.63  3.000
 7MV  H8   C19  C20  110.04  3.000
 7MV  H7   C19  C20  110.00  3.000
 7MV  N2   C19  C20  112.75  3.000
 7MV  H9   C18  N2   120.01  3.000
 7MV  H9   C18  C17  129.75  3.000
 7MV  N2   C18  C17  110.23  3.000
 7MV  C22  C20  C21  119.31  3.000
 7MV  C22  C20  C19  120.39  3.000
 7MV  C21  C20  C19  120.30  3.000
 7MV  F    C23  C15  118.92  3.000
 7MV  C15  C23  C21  121.45  3.000
 7MV  F    C23  C21  119.64  3.000
 7MV  H10  C21  C23  119.11  3.000
 7MV  H10  C21  C20  121.43  3.000
 7MV  C23  C21  C20  119.46  3.000
 7MV  CL   C15  C8   121.24  3.000
 7MV  C8   C15  C23  119.24  3.000
 7MV  CL   C15  C23  119.53  3.000
 7MV  H11  C22  C8   119.04  3.000
 7MV  H11  C22  C20  120.11  3.000
 7MV  C8   C22  C20  120.85  3.000
 7MV  H12  C17  C13  127.32  3.000
 7MV  H12  C17  C18  126.18  3.000
 7MV  C13  C17  C18  106.50  3.000
 7MV  H13  C16  C14  122.14  3.000
 7MV  H13  C16  C11  120.27  3.000
 7MV  C14  C16  C11  117.59  3.000
 7MV  H14  C7   C2   119.54  3.000
 7MV  H14  C7   C6   120.11  3.000
 7MV  C2   C7   C6   120.34  3.000
 7MV  H15  C8   C22  120.41  3.000
 7MV  H15  C8   C15  119.90  3.000
 7MV  C22  C8   C15  119.70  3.000
 7MV  N1   C9   O    122.80  3.000
 7MV  O    C9   C10  121.36  3.000
 7MV  N1   C9   C10  115.84  3.000
 7MV  C12  C10  C11  120.20  3.000
 7MV  C11  C10  C9   121.81  3.000
 7MV  C12  C10  C9   117.96  3.000
 7MV  H16  C11  C10  120.40  3.000
 7MV  H16  C11  C16  117.90  3.000
 7MV  C10  C11  C16  121.67  3.000
 7MV  H17  C12  C13  120.40  3.000
 7MV  H17  C12  C10  120.24  3.000
 7MV  C13  C12  C10  119.36  3.000
 7MV  C14  C13  C12  119.26  3.000
 7MV  C12  C13  C17  133.98  3.000
 7MV  C14  C13  C17  106.75  3.000
 7MV  N2   C14  C13  107.80  3.000
 7MV  C13  C14  C16  121.89  3.000
 7MV  N2   C14  C16  130.30  3.000
 7MV  H18  N1   C9   119.03  3.000
 7MV  H18  N1   C4   116.96  3.000
 7MV  C9   N1   C4   123.91  3.000
 7MV  C14  N2   C18  108.72  3.000
 7MV  C14  N2   C19  125.22  3.000
 7MV  C18  N2   C19  126.04  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
 7MV  CONST_01  C2   C7   C6   C5      0.00   0.0  0
 7MV  CONST_02  C2   C1   C3   C5      0.00   0.0  0
 7MV  CONST_03  C1   C3   C5   C6      0.00   0.0  0
 7MV  CONST_04  C1   C2   C7   C6      0.00   0.0  0
 7MV  CONST_05  C7   C6   C5   C3      0.00   0.0  0
 7MV  CONST_06  C7   C2   C1   C3      0.00   0.0  0
 7MV  CONST_07  C13  C14  N2   C18     0.00   0.0  0
 7MV  CONST_08  C16  C14  N2   C18   180.00   0.0  0
 7MV  CONST_09  C14  C13  C17  C18     0.00   0.0  0
 7MV  CONST_10  C12  C13  C17  C18   180.00   0.0  0
 7MV  CONST_11  C15  C23  C21  C20     0.00   0.0  0
 7MV  CONST_12  C15  C8   C22  C20     0.00   0.0  0
 7MV  CONST_13  C22  C8   C15  C23     0.00   0.0  0
 7MV  CONST_14  C22  C20  C21  C23     0.00   0.0  0
 7MV  CONST_15  C8   C15  C23  C21     0.00   0.0  0
 7MV  CONST_16  C8   C22  C20  C21     0.00   0.0  0
 7MV  CONST_17  C14  N2   C18  C17     0.00   0.0  0
 7MV  CONST_18  N2   C14  C13  C17     0.00   0.0  0
 7MV  CONST_19  C16  C14  C13  C17   180.00   0.0  0
 7MV  CONST_20  C10  C12  C13  C17   180.00   0.0  0
 7MV  CONST_21  C12  C13  C14  C16     0.00   0.0  0
 7MV  CONST_22  C12  C10  C11  C16     0.00   0.0  0
 7MV  CONST_23  C14  C13  C12  C10     0.00   0.0  0
 7MV  CONST_24  C14  C16  C11  C10     0.00   0.0  0
 7MV  CONST_25  N2   C14  C16  C11   180.00   0.0  0
 7MV  CONST_26  C13  C14  C16  C11     0.00   0.0  0
 7MV  CONST_27  C13  C12  C10  C11     0.00   0.0  0
 7MV  CONST_28  N2   C14  C13  C12   180.00   0.0  0
 7MV  CONST_29  N2   C18  C17  C13     0.00   0.0  0
 7MV  CONST_30  C5   C3   C1   C4    180.00   0.0  0
 7MV  CONST_31  C7   C2   C1   C4    180.00   0.0  0
 7MV  CONST_32  C23  C21  C20  C19   180.00   0.0  0
 7MV  CONST_33  C8   C22  C20  C19   180.00   0.0  0
 7MV  CONST_34  C17  C18  N2   C19   180.00   0.0  0
 7MV  CONST_35  C13  C14  N2   C19   180.00   0.0  0
 7MV  CONST_36  C16  C14  N2   C19     0.00   0.0  0
 7MV  CONST_37  F    C23  C21  C20   180.00   0.0  0
 7MV  CONST_38  CL   C15  C23  C21   180.00   0.0  0
 7MV  CONST_39  CL   C15  C8   C22   180.00   0.0  0
 7MV  CONST_40  C9   C10  C11  C16   180.00   0.0  0
 7MV  CONST_41  F    C23  C15  C8    180.00   0.0  0
 7MV  CONST_42  C13  C12  C10  C9    180.00   0.0  0
 7MV  CONST_43  H14  C7   C6   C5    180.00   0.0  0
 7MV  CONST_44  H5   C3   C5   C6    180.00   0.0  0
 7MV  CONST_45  H6   C2   C7   C6    180.00   0.0  0
 7MV  CONST_46  H3   C5   C3   C1    180.00   0.0  0
 7MV  CONST_47  H4   C6   C5   C3    180.00   0.0  0
 7MV  CONST_48  H15  C8   C22  C20   180.00   0.0  0
 7MV  CONST_49  H11  C22  C20  C21   180.00   0.0  0
 7MV  CONST_50  H10  C21  C23  C15   180.00   0.0  0
 7MV  CONST_51  H17  C12  C13  C17     0.00   0.0  0
 7MV  CONST_52  H13  C16  C11  C10   180.00   0.0  0
 7MV  CONST_53  H12  C17  C13  C12     0.00   0.0  0
 7MV  CONST_54  H16  C11  C10  C12   180.00   0.0  0
 7MV  CONST_55  H9   C18  C17  C13   180.00   0.0  0
 7MV  CONST_56  C10  C9   N1   C4    180.00   0.0  0
 7MV  CONST_57  H18  N1   C9   C10     0.00   0.0  0
 7MV  CONST_58  O    C9   N1   C4      0.00   0.0  0
 7MV  Var_01    C20  C19  N2   C18  -110.81  30.0  2
 7MV  Var_02    N2   C19  C20  C21    47.18  30.0  2
 7MV  Var_03    N1   C4   C1   C3   -162.34  30.0  2
 7MV  Var_04    N1   C9   C10  C11   -29.29  30.0  2
 7MV  Var_05    C9   N1   C4   C1   -105.79  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
 7MV  plan-1  C4   0.020
 7MV  plan-1  C5   0.020
 7MV  plan-1  C6   0.020
 7MV  plan-1  C1   0.020
 7MV  plan-1  C3   0.020
 7MV  plan-1  C2   0.020
 7MV  plan-1  C7   0.020
 7MV  plan-1  H3   0.020
 7MV  plan-1  H4   0.020
 7MV  plan-1  H5   0.020
 7MV  plan-1  H6   0.020
 7MV  plan-1  H14  0.020
 7MV  plan-2  C19  0.020
 7MV  plan-2  C20  0.020
 7MV  plan-2  C23  0.020
 7MV  plan-2  C21  0.020
 7MV  plan-2  C15  0.020
 7MV  plan-2  C22  0.020
 7MV  plan-2  C8   0.020
 7MV  plan-2  CL   0.020
 7MV  plan-2  F    0.020
 7MV  plan-2  H10  0.020
 7MV  plan-2  H11  0.020
 7MV  plan-2  H15  0.020
 7MV  plan-3  C19  0.020
 7MV  plan-3  C18  0.020
 7MV  plan-3  C17  0.020
 7MV  plan-3  C16  0.020
 7MV  plan-3  C9   0.020
 7MV  plan-3  C10  0.020
 7MV  plan-3  C11  0.020
 7MV  plan-3  C12  0.020
 7MV  plan-3  C13  0.020
 7MV  plan-3  C14  0.020
 7MV  plan-3  N2   0.020
 7MV  plan-3  H9   0.020
 7MV  plan-3  H12  0.020
 7MV  plan-3  H13  0.020
 7MV  plan-3  H16  0.020
 7MV  plan-3  H17  0.020
 7MV  plan-4  C4   0.020
 7MV  plan-4  C9   0.020
 7MV  plan-4  C10  0.020
 7MV  plan-4  O    0.020
 7MV  plan-4  N1   0.020
 7MV  plan-4  H18  0.020

