# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:40:09 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN=C(c3cccc(Br)c3)c2cc1Cl
#
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
 SNB  SNB  1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline  ligand  33  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SNB
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
 SNB  CL    CL  CL    0  -0.108   1.9706  -2.7045  -1.3575
 SNB  C16   C   CR6   0  -0.159   2.1905  -1.1579  -0.6171
 SNB  C2    C   CR6   0   0.471   3.4169  -0.8700  -0.0045
 SNB  O     O   O2    0  -0.449   4.3403  -1.8307  -0.0243
 SNB  C1    C   CH3   0  -0.442   5.5937  -1.5860   0.5924
 SNB  C15   C   CR16  0  -0.255   1.1699  -0.2319  -0.6402
 SNB  C14   C   CR6   0   0.003   1.3441   1.0184  -0.0493
 SNB  C4    C   CR6   0   0.137   2.5717   1.3275   0.5403
 SNB  C3    C   CR16  0  -0.464   3.5909   0.3886   0.5684
 SNB  C7    C   C     0   0.191   0.3029   2.0639  -0.0648
 SNB  N     N   N     0  -0.371   0.5551   3.3014   0.0890
 SNB  C6    C   CH2   0  -0.329   1.9348   3.6922   0.3013
 SNB  C5    C   CH2   0  -0.539   2.7214   2.6940   1.1354
 SNB  C8    C   CR6   0   0.042  -1.1144   1.6828  -0.2949
 SNB  C13   C   CR16  0  -0.272  -1.6752   0.5998   0.3793
 SNB  C12   C   CR6   0  -0.094  -3.0117   0.2909   0.1791
 SNB  BR    BR  BR    0  -0.042  -3.7684  -1.1689   1.1089
 SNB  C11   C   CR16  0  -0.235  -3.8033   1.0290  -0.6879
 SNB  C10   C   CR16  0  -0.239  -3.2353   2.1060  -1.3552
 SNB  C9    C   CR16  0  -0.282  -1.9050   2.4385  -1.1566
 SNB  H15   H   HCR6  0   0.283   0.2409  -0.4880  -1.1324
 SNB  H3    H   HCR6  0   0.289   4.5308   0.6557   1.0344
 SNB  H11C  H   HCH3  0   0.238   6.1274  -0.7649   0.1090
 SNB  H12C  H   HCH3  0   0.238   5.4837  -1.3651   1.6562
 SNB  H13C  H   HCH3  0   0.268   6.1718  -2.4988   0.4781
 SNB  H51C  H   HCH2  0   0.261   2.3396   2.6892   2.1622
 SNB  H52C  H   HCH2  0   0.265   3.7705   2.9860   1.1902
 SNB  H61C  H   HCH2  0   0.244   2.4124   3.8208  -0.6782
 SNB  H62C  H   HCH2  0   0.246   1.9444   4.6725   0.7784
 SNB  H13   H   HCR6  0   0.288  -1.0729   0.0174   1.0648
 SNB  H9    H   HCR6  0   0.262  -1.4708   3.2800  -1.6793
 SNB  H11   H   HCR6  0   0.283  -4.8428   0.7771  -0.8485
 SNB  H10   H   HCR6  0   0.273  -3.8425   2.6855  -2.0375

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
 SNB  CL   C16   single    1.729  0.020  1.729
 SNB  C16  C2    aromatic  1.401  0.020  1.401
 SNB  C16  C15   aromatic  1.378  0.020  1.378
 SNB  C2   O     single    1.333  0.020  1.333
 SNB  C2   C3    aromatic  1.394  0.020  1.394
 SNB  O    C1    single    1.418  0.020  1.418
 SNB  C15  C14   aromatic  1.394  0.020  1.394
 SNB  C14  C4    aromatic  1.396  0.020  1.396
 SNB  C14  C7    single    1.476  0.020  1.476
 SNB  C4   C3    aromatic  1.386  0.020  1.386
 SNB  C4   C5    single    1.498  0.020  1.498
 SNB  C7   N     double    1.272  0.020  1.272
 SNB  C7   C8    single    1.486  0.020  1.486
 SNB  N    C6    single    1.450  0.020  1.450
 SNB  C6   C5    single    1.520  0.020  1.520
 SNB  C8   C13   aromatic  1.394  0.020  1.394
 SNB  C8   C9    aromatic  1.392  0.020  1.392
 SNB  C13  C12   aromatic  1.386  0.020  1.386
 SNB  C12  BR    single    1.889  0.020  1.889
 SNB  C12  C11   aromatic  1.387  0.020  1.387
 SNB  C11  C10   aromatic  1.389  0.020  1.389
 SNB  C10  C9    aromatic  1.386  0.020  1.386
 SNB  C15  H15   single    0.930  0.020  1.080
 SNB  C3   H3    single    0.930  0.020  1.080
 SNB  C1   H11C  single    0.970  0.020  1.090
 SNB  C1   H12C  single    0.970  0.020  1.090
 SNB  C1   H13C  single    0.970  0.020  1.090
 SNB  C5   H51C  single    0.970  0.020  1.090
 SNB  C5   H52C  single    0.970  0.020  1.090
 SNB  C6   H61C  single    0.970  0.020  1.090
 SNB  C6   H62C  single    0.970  0.020  1.090
 SNB  C13  H13   single    0.930  0.020  1.080
 SNB  C9   H9    single    0.930  0.020  1.080
 SNB  C11  H11   single    0.930  0.020  1.080
 SNB  C10  H10   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
 SNB  C15   C16  C2    121.17  3.000
 SNB  C15   C16  CL    119.98  3.000
 SNB  C2    C16  CL    118.85  3.000
 SNB  C3    C2   O     124.79  3.000
 SNB  C3    C2   C16   118.34  3.000
 SNB  O     C2   C16   116.87  3.000
 SNB  C1    O    C2    118.79  3.000
 SNB  H13C  C1   H12C  109.03  3.000
 SNB  H13C  C1   H11C  108.96  3.000
 SNB  H12C  C1   H11C  109.17  3.000
 SNB  H13C  C1   O     106.24  3.000
 SNB  H12C  C1   O     111.68  3.000
 SNB  H11C  C1   O     111.66  3.000
 SNB  H15   C15  C14   120.83  3.000
 SNB  H15   C15  C16   118.97  3.000
 SNB  C14   C15  C16   120.20  3.000
 SNB  C7    C14  C4    117.90  3.000
 SNB  C7    C14  C15   122.88  3.000
 SNB  C4    C14  C15   119.17  3.000
 SNB  C5    C4   C3    122.44  3.000
 SNB  C5    C4   C14   117.23  3.000
 SNB  C3    C4   C14   120.33  3.000
 SNB  H3    C3   C4    118.69  3.000
 SNB  H3    C3   C2    120.55  3.000
 SNB  C4    C3   C2    120.76  3.000
 SNB  C8    C7   N     117.22  3.000
 SNB  C8    C7   C14   119.54  3.000
 SNB  N     C7   C14   123.23  3.000
 SNB  C6    N    C7    117.94  3.000
 SNB  H62C  C6   H61C  106.34  3.000
 SNB  H62C  C6   C5    110.23  3.000
 SNB  H61C  C6   C5    109.97  3.000
 SNB  H62C  C6   N     108.35  3.000
 SNB  H61C  C6   N     108.37  3.000
 SNB  C5    C6   N     113.32  3.000
 SNB  H52C  C5   H51C  106.82  3.000
 SNB  H52C  C5   C6    110.46  3.000
 SNB  H51C  C5   C6    109.69  3.000
 SNB  H52C  C5   C4    111.13  3.000
 SNB  H51C  C5   C4    109.48  3.000
 SNB  C6    C5   C4    109.23  3.000
 SNB  C9    C8   C13   119.52  3.000
 SNB  C9    C8   C7    119.89  3.000
 SNB  C13   C8   C7    120.56  3.000
 SNB  H13   C13  C12   120.53  3.000
 SNB  H13   C13  C8    120.03  3.000
 SNB  C12   C13  C8    119.43  3.000
 SNB  C11   C12  BR    119.37  3.000
 SNB  C11   C12  C13   121.47  3.000
 SNB  BR    C12  C13   119.17  3.000
 SNB  H11   C11  C10   120.16  3.000
 SNB  H11   C11  C12   121.17  3.000
 SNB  C10   C11  C12   118.67  3.000
 SNB  H10   C10  C9    120.06  3.000
 SNB  H10   C10  C11   119.28  3.000
 SNB  C9    C10  C11   120.67  3.000
 SNB  H9    C9   C10   120.19  3.000
 SNB  H9    C9   C8    119.56  3.000
 SNB  C10   C9   C8    120.24  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
 SNB  CONST_01  C4    C3   C2   C16     0.00   0.0  0
 SNB  CONST_02  C4    C14  C15  C16     0.00   0.0  0
 SNB  CONST_03  C14   C15  C16  C2      0.00   0.0  0
 SNB  CONST_04  C14   C4   C3   C2      0.00   0.0  0
 SNB  CONST_05  C3    C2   C16  C15     0.00   0.0  0
 SNB  CONST_06  C3    C4   C14  C15     0.00   0.0  0
 SNB  CONST_07  C11   C12  C13  C8      0.00   0.0  0
 SNB  CONST_08  C11   C10  C9   C8      0.00   0.0  0
 SNB  CONST_09  C10   C9   C8   C13     0.00   0.0  0
 SNB  CONST_10  C10   C11  C12  C13     0.00   0.0  0
 SNB  CONST_11  C9    C8   C13  C12     0.00   0.0  0
 SNB  CONST_12  C9    C10  C11  C12     0.00   0.0  0
 SNB  CONST_13  C12   C13  C8   C7    180.00   0.0  0
 SNB  CONST_14  C10   C9   C8   C7    180.00   0.0  0
 SNB  CONST_15  C3    C2   C16  CL    180.00   0.0  0
 SNB  CONST_16  C14   C15  C16  CL    180.00   0.0  0
 SNB  CONST_17  C15   C16  C2   O     180.00   0.0  0
 SNB  CONST_18  C4    C3   C2   O     180.00   0.0  0
 SNB  CONST_19  BR    C12  C13  C8    180.00   0.0  0
 SNB  CONST_20  C10   C11  C12  BR    180.00   0.0  0
 SNB  CONST_21  H3    C3   C2   C16   180.00   0.0  0
 SNB  CONST_22  H15   C15  C16  C2    180.00   0.0  0
 SNB  CONST_23  H13   C13  C8   C7      0.00   0.0  0
 SNB  CONST_24  H9    C9   C8   C7      0.00   0.0  0
 SNB  CONST_25  H10   C10  C9   C8    180.00   0.0  0
 SNB  CONST_26  H11   C11  C12  C13   180.00   0.0  0
 SNB  Var_01    N     C7   C14  C15  -157.94  30.0  1
 SNB  Var_02    C6    C5   C4   C14   -34.51  30.0  1
 SNB  Var_03    C13   C8   C7   C14    45.79  30.0  2
 SNB  Var_04    N     C6   C5   C4     52.36  30.0  1
 SNB  Var_05    C5    C6   N    C7    -36.13  30.0  1
 SNB  Var_06    C3    C2   O    C1      0.93  30.0  3
 SNB  Var_07    H11C  C1   O    C2    -62.62  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
 SNB  plan-1  C7   0.020
 SNB  plan-1  C8   0.020
 SNB  plan-1  C13  0.020
 SNB  plan-1  C12  0.020
 SNB  plan-1  BR   0.020
 SNB  plan-1  C11  0.020
 SNB  plan-1  C10  0.020
 SNB  plan-1  C9   0.020
 SNB  plan-1  H13  0.020
 SNB  plan-1  H9   0.020
 SNB  plan-1  H11  0.020
 SNB  plan-1  H10  0.020
 SNB  plan-2  CL   0.020
 SNB  plan-2  C16  0.020
 SNB  plan-2  C2   0.020
 SNB  plan-2  O    0.020
 SNB  plan-2  C15  0.020
 SNB  plan-2  C14  0.020
 SNB  plan-2  C4   0.020
 SNB  plan-2  C3   0.020
 SNB  plan-2  C7   0.020
 SNB  plan-2  C5   0.020
 SNB  plan-2  H15  0.020
 SNB  plan-2  H3   0.020

