# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 03:08:33 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: [2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3
#
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
 GXN  GXN  '[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate'  ligand  52  29  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GXN
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
 GXN  C10  C   CH2   0  -0.318   1.6911   1.8019   2.1181
 GXN  C13  C   CR6   0  -0.195   4.8866   0.1629   0.9385
 GXN  C15  C   CR6   0   0.357   3.8924   1.2894  -0.9300
 GXN  C17  C   CH3   0  -0.410   5.7650  -1.0269  -1.9534
 GXN  BR1  BR  BR    0  -0.033   6.2916  -0.8670   1.6587
 GXN  C01  C   CR6   0   0.357  -3.0973  -0.6825  -0.7810
 GXN  C02  C   CR6   0   0.240  -3.8958   0.4663  -0.7325
 GXN  C03  C   CR16  0  -0.336  -3.4701   1.6088  -0.0944
 GXN  C04  C   CR6   0   0.044  -2.2212   1.6537   0.5236
 GXN  C05  C   CR6   0   0.058  -1.4148   0.5238   0.4757
 GXN  C06  C   CR16  0  -0.435  -1.8526  -0.6326  -0.1711
 GXN  C07  C   CH2   0  -0.493  -1.7497   2.9007   1.2180
 GXN  C08  C   CH2   0  -0.298  -0.5836   2.6107   2.1451
 GXN  C09  C   CH2   0  -0.299  -0.0635   0.5105   1.1371
 GXN  C11  C   CR6   0   0.080   2.8123   1.3212   1.2303
 GXN  C12  C   CR16  0  -0.330   3.8358   0.5540   1.7607
 GXN  C14  C   CR6   0   0.309   4.9424   0.5168  -0.3997
 GXN  C16  C   CR16  0  -0.416   2.8435   1.6871  -0.1138
 GXN  C18  C   CH3   0  -0.439   2.9598   2.3271  -2.8429
 GXN  C19  C   CH3   0  -0.438  -2.8355  -2.9250  -1.4851
 GXN  N01  N   NT    0  -0.429   0.4203   1.8423   1.4325
 GXN  N02  N   NC2   0  -0.889  -6.7541   1.3309   0.2808
 GXN  O02  O   O2    0  -0.472   5.9818   0.1548  -1.1866
 GXN  O03  O   O2    0  -0.460  -3.6026  -1.7376  -1.4340
 GXN  O04  O   OC2   0  -0.596  -5.1133   0.4396  -1.3926
 GXN  O05  O   OS    0  -0.638  -6.0656  -1.0441   0.3962
 GXN  O06  O   OS    0  -0.630  -7.3740  -0.3048  -1.6121
 GXN  S01  S   S     0   1.565  -6.4230  -0.0275  -0.5630
 GXN  H09  H   HCH2  0   0.219   1.6614   1.1784   3.0270
 GXN  H10  H   HCH2  0   0.264   1.9267   2.8171   2.4507
 GXN  H13  H   HCH3  0   0.223   5.5930  -1.8941  -1.3114
 GXN  H15  H   HCH3  0   0.229   4.9203  -0.9183  -2.6358
 GXN  H14  H   HCH3  0   0.242   6.6683  -1.1961  -2.5355
 GXN  H01  H   HCR6  0   0.266  -4.1177   2.4769  -0.0778
 GXN  H02  H   HCR6  0   0.281  -1.1967  -1.4941  -0.1918
 GXN  H04  H   HCH2  0   0.247  -1.4422   3.6409   0.4735
 GXN  H03  H   HCH2  0   0.246  -2.5681   3.3522   1.7832
 GXN  H06  H   HCH2  0   0.246  -0.1405   3.5502   2.4795
 GXN  H05  H   HCH2  0   0.204  -0.9359   2.0828   3.0468
 GXN  H08  H   HCH2  0   0.222  -0.1233  -0.1057   2.0530
 GXN  H07  H   HCH2  0   0.257   0.6494   0.0055   0.4804
 GXN  H11  H   HCR6  0   0.270   3.8100   0.2584   2.8019
 GXN  H12  H   HCR6  0   0.280   2.0222   2.2738  -0.5036
 GXN  H17  H   HCH3  0   0.231   2.0055   1.7967  -2.7896
 GXN  H16  H   HCH3  0   0.232   2.8399   3.3168  -2.3952
 GXN  H18  H   HCH3  0   0.263   3.2384   2.4453  -3.8867
 GXN  H21  H   HCH3  0   0.231  -1.8854  -2.7743  -2.0035
 GXN  H20  H   HCH3  0   0.231  -2.6358  -3.3225  -0.4869
 GXN  H19  H   HCH3  0   0.263  -3.4265  -3.6490  -2.0399
 GXN  H22  H   HNC2  0   0.427  -7.2001   2.0575  -0.2685
 GXN  H23  H   HNC2  0   0.432  -7.2628   1.1433   1.1375
 GXN  O01  O   O2    0  -0.462   4.0040   1.5933  -2.2320

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
 GXN  BR1  C13  single    1.885  0.020  1.885
 GXN  C13  C12  aromatic  1.390  0.020  1.390
 GXN  C13  C14  aromatic  1.385  0.020  1.385
 GXN  C17  O02  single    1.425  0.020  1.425
 GXN  O02  C14  single    1.353  0.020  1.353
 GXN  C12  C11  aromatic  1.385  0.020  1.385
 GXN  C14  C15  aromatic  1.407  0.020  1.407
 GXN  C11  C10  single    1.509  0.020  1.509
 GXN  C11  C16  aromatic  1.393  0.020  1.393
 GXN  C15  C16  aromatic  1.387  0.020  1.387
 GXN  C15  O01  single    1.342  0.020  1.342
 GXN  C10  N01  single    1.445  0.020  1.445
 GXN  C18  O01  single    1.415  0.020  1.415
 GXN  N01  C08  single    1.451  0.020  1.451
 GXN  N01  C09  single    1.447  0.020  1.447
 GXN  C08  C07  single    1.518  0.020  1.518
 GXN  C09  C05  single    1.505  0.020  1.505
 GXN  C07  C04  single    1.503  0.020  1.503
 GXN  C05  C04  aromatic  1.389  0.020  1.389
 GXN  C05  C06  aromatic  1.395  0.020  1.395
 GXN  C04  C03  aromatic  1.394  0.020  1.394
 GXN  C06  C01  aromatic  1.387  0.020  1.387
 GXN  C03  C02  aromatic  1.376  0.020  1.376
 GXN  C01  C02  aromatic  1.400  0.020  1.400
 GXN  C01  O03  single    1.340  0.020  1.340
 GXN  C19  O03  single    1.415  0.020  1.415
 GXN  C02  O04  single    1.385  0.020  1.385
 GXN  O04  S01  single    1.619  0.020  1.619
 GXN  O06  S01  double    1.443  0.020  1.443
 GXN  S01  N02  single    1.633  0.020  1.633
 GXN  S01  O05  double    1.443  0.020  1.443
 GXN  C10  H09  single    0.970  0.020  1.090
 GXN  C10  H10  single    0.970  0.020  1.090
 GXN  C17  H13  single    0.970  0.020  1.090
 GXN  C17  H15  single    0.970  0.020  1.090
 GXN  C17  H14  single    0.970  0.020  1.090
 GXN  C03  H01  single    0.930  0.020  1.080
 GXN  C06  H02  single    0.930  0.020  1.080
 GXN  C07  H04  single    0.970  0.020  1.090
 GXN  C07  H03  single    0.970  0.020  1.090
 GXN  C08  H06  single    0.970  0.020  1.090
 GXN  C08  H05  single    0.970  0.020  1.090
 GXN  C09  H08  single    0.970  0.020  1.090
 GXN  C09  H07  single    0.970  0.020  1.090
 GXN  C12  H11  single    0.930  0.020  1.080
 GXN  C16  H12  single    0.930  0.020  1.080
 GXN  C18  H17  single    0.970  0.020  1.090
 GXN  C18  H16  single    0.970  0.020  1.090
 GXN  C18  H18  single    0.970  0.020  1.090
 GXN  C19  H21  single    0.970  0.020  1.090
 GXN  C19  H20  single    0.970  0.020  1.090
 GXN  C19  H19  single    0.970  0.020  1.090
 GXN  N02  H22  single    0.890  0.020  1.040
 GXN  N02  H23  single    0.890  0.020  1.040

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
 GXN  H10  C10  H09  106.26  3.000
 GXN  H10  C10  N01  107.93  3.000
 GXN  H09  C10  N01  112.54  3.000
 GXN  H10  C10  C11  108.33  3.000
 GXN  H09  C10  C11  108.96  3.000
 GXN  N01  C10  C11  112.55  3.000
 GXN  C14  C13  C12  121.99  3.000
 GXN  C14  C13  BR1  118.60  3.000
 GXN  C12  C13  BR1  119.41  3.000
 GXN  O01  C15  C16  124.67  3.000
 GXN  O01  C15  C14  115.34  3.000
 GXN  C16  C15  C14  119.99  3.000
 GXN  H14  C17  H15  108.89  3.000
 GXN  H14  C17  H13  108.77  3.000
 GXN  H15  C17  H13  108.94  3.000
 GXN  H14  C17  O02  106.89  3.000
 GXN  H15  C17  O02  111.81  3.000
 GXN  H13  C17  O02  111.46  3.000
 GXN  O03  C01  C06  125.53  3.000
 GXN  O03  C01  C02  116.62  3.000
 GXN  C06  C01  C02  117.84  3.000
 GXN  O04  C02  C03  120.59  3.000
 GXN  O04  C02  C01  117.96  3.000
 GXN  C03  C02  C01  121.40  3.000
 GXN  H01  C03  C04  120.19  3.000
 GXN  H01  C03  C02  119.18  3.000
 GXN  C04  C03  C02  120.63  3.000
 GXN  C07  C04  C05  120.58  3.000
 GXN  C05  C04  C03  118.59  3.000
 GXN  C07  C04  C03  120.83  3.000
 GXN  C09  C05  C06  118.57  3.000
 GXN  C06  C05  C04  120.53  3.000
 GXN  C09  C05  C04  120.89  3.000
 GXN  H02  C06  C05  118.56  3.000
 GXN  H02  C06  C01  120.43  3.000
 GXN  C05  C06  C01  121.01  3.000
 GXN  H03  C07  H04  106.44  3.000
 GXN  H03  C07  C08  109.80  3.000
 GXN  H04  C07  C08  109.21  3.000
 GXN  H03  C07  C04  110.30  3.000
 GXN  H04  C07  C04  109.58  3.000
 GXN  C08  C07  C04  111.39  3.000
 GXN  H05  C08  H06  106.94  3.000
 GXN  H05  C08  N01  111.66  3.000
 GXN  H06  C08  N01  108.99  3.000
 GXN  H05  C08  C07  110.21  3.000
 GXN  H06  C08  C07  109.55  3.000
 GXN  N01  C08  C07  109.43  3.000
 GXN  H07  C09  H08  106.00  3.000
 GXN  H07  C09  N01  109.25  3.000
 GXN  H08  C09  N01  111.21  3.000
 GXN  H07  C09  C05  109.01  3.000
 GXN  H08  C09  C05  108.70  3.000
 GXN  N01  C09  C05  112.44  3.000
 GXN  C16  C11  C12  119.90  3.000
 GXN  C16  C11  C10  120.04  3.000
 GXN  C12  C11  C10  120.02  3.000
 GXN  H11  C12  C11  120.14  3.000
 GXN  H11  C12  C13  120.66  3.000
 GXN  C11  C12  C13  119.20  3.000
 GXN  O02  C14  C15  120.06  3.000
 GXN  C15  C14  C13  118.30  3.000
 GXN  O02  C14  C13  121.63  3.000
 GXN  H12  C16  C11  118.23  3.000
 GXN  H12  C16  C15  121.16  3.000
 GXN  C11  C16  C15  120.61  3.000
 GXN  H18  C18  H16  108.85  3.000
 GXN  H18  C18  H17  108.87  3.000
 GXN  H16  C18  H17  108.89  3.000
 GXN  H18  C18  O01  106.37  3.000
 GXN  H16  C18  O01  111.94  3.000
 GXN  H17  C18  O01  111.82  3.000
 GXN  H19  C19  H20  108.86  3.000
 GXN  H19  C19  H21  108.81  3.000
 GXN  H20  C19  H21  108.94  3.000
 GXN  H19  C19  O03  106.43  3.000
 GXN  H20  C19  O03  111.81  3.000
 GXN  H21  C19  O03  111.89  3.000
 GXN  C09  N01  C08  110.87  3.000
 GXN  C09  N01  C10  111.42  3.000
 GXN  C08  N01  C10  112.97  3.000
 GXN  H23  N02  H22  111.69  3.000
 GXN  H23  N02  S01  112.61  3.000
 GXN  H22  N02  S01  113.91  3.000
 GXN  C14  O02  C17  114.70  3.000
 GXN  C19  O03  C01  118.31  3.000
 GXN  S01  O04  C02  118.18  3.000
 GXN  O06  S01  O05  120.75  3.000
 GXN  O05  S01  O04  110.09  3.000
 GXN  O06  S01  O04  102.47  3.000
 GXN  O05  S01  N02  107.03  3.000
 GXN  O06  S01  N02  113.70  3.000
 GXN  O04  S01  N02  100.88  3.000
 GXN  C18  O01  C15  118.36  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
 GXN  CONST_01  C16  C11  C12  C13     0.00   0.0  0
 GXN  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 GXN  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 GXN  CONST_04  C12  C11  C16  C15     0.00   0.0  0
 GXN  CONST_05  C04  C05  C06  C01     0.00   0.0  0
 GXN  CONST_06  C04  C03  C02  C01     0.00   0.0  0
 GXN  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 GXN  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 GXN  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 GXN  CONST_10  C06  C01  C02  C03     0.00   0.0  0
 GXN  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 GXN  CONST_12  C14  C15  C16  C11     0.00   0.0  0
 GXN  CONST_13  C13  C12  C11  C10   180.00   0.0  0
 GXN  CONST_14  C15  C16  C11  C10   180.00   0.0  0
 GXN  CONST_15  O01  C15  C14  C13   180.00   0.0  0
 GXN  CONST_16  BR1  C13  C14  C15   180.00   0.0  0
 GXN  CONST_17  C11  C12  C13  BR1   180.00   0.0  0
 GXN  CONST_18  O03  C01  C02  C03   180.00   0.0  0
 GXN  CONST_19  O04  C02  C03  C04   180.00   0.0  0
 GXN  CONST_20  O03  C01  C06  C05   180.00   0.0  0
 GXN  CONST_21  O04  C02  C01  C06   180.00   0.0  0
 GXN  CONST_22  O01  C15  C16  C11   180.00   0.0  0
 GXN  CONST_23  O02  C14  C13  C12   180.00   0.0  0
 GXN  CONST_24  O02  C14  C15  C16   180.00   0.0  0
 GXN  CONST_25  H01  C03  C02  C01   180.00   0.0  0
 GXN  CONST_26  H02  C06  C01  C02   180.00   0.0  0
 GXN  CONST_27  H12  C16  C11  C12   180.00   0.0  0
 GXN  CONST_28  H11  C12  C13  C14   180.00   0.0  0
 GXN  Var_01    C08  C07  C04  C03   163.34  30.0  1
 GXN  Var_02    N01  C08  C07  C04    49.49  30.0  1
 GXN  Var_03    N01  C09  C05  C04   -17.23  30.0  1
 GXN  Var_04    C08  N01  C09  C05    50.78  30.0  1
 GXN  Var_05    C09  N01  C08  C07   -68.42  30.0  1
 GXN  Var_06    C11  C10  N01  C08  -165.19  30.0  2
 GXN  Var_07    N01  C10  C11  C12  -145.09  30.0  2
 GXN  Var_08    O06  S01  O04  C02  -164.05  30.0  3
 GXN  Var_09    H17  C18  O01  C15   -60.17  30.0  3
 GXN  Var_10    H21  C19  O03  C01   -62.12  30.0  3
 GXN  Var_11    H13  C17  O02  C14   -61.52  30.0  3
 GXN  Var_12    H22  N02  S01  O04    76.80  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
 GXN  plan-1  C10  0.020
 GXN  plan-1  C13  0.020
 GXN  plan-1  C15  0.020
 GXN  plan-1  BR1  0.020
 GXN  plan-1  C11  0.020
 GXN  plan-1  C12  0.020
 GXN  plan-1  C14  0.020
 GXN  plan-1  C16  0.020
 GXN  plan-1  O02  0.020
 GXN  plan-1  H11  0.020
 GXN  plan-1  H12  0.020
 GXN  plan-1  O01  0.020
 GXN  plan-2  C01  0.020
 GXN  plan-2  C02  0.020
 GXN  plan-2  C03  0.020
 GXN  plan-2  C04  0.020
 GXN  plan-2  C05  0.020
 GXN  plan-2  C06  0.020
 GXN  plan-2  C07  0.020
 GXN  plan-2  C09  0.020
 GXN  plan-2  O03  0.020
 GXN  plan-2  O04  0.020
 GXN  plan-2  H01  0.020
 GXN  plan-2  H02  0.020

