# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:14:17 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
#
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
 Z80  Z80  3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine  ligand  40  21  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z80
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
 Z80  C1   C   CR66  0   0.434  -1.4645  -1.3228   0.2477
 Z80  N1   N   NR6   0  -0.630  -0.5068  -0.3939   0.6814
 Z80  S1   S   S2    0   0.129  -3.3329   0.6513   0.5669
 Z80  C2   C   CR66  0  -0.210  -2.7996  -0.9443   0.0567
 Z80  N2   N   NT    0  -0.407   4.0222  -2.2554  -0.3645
 Z80  C3   C   CR66  0  -0.208  -1.8776   1.5561   0.1851
 Z80  C4   C   CR66  0   0.446  -0.6205   0.9609   0.3679
 Z80  C5   C   CR16  0  -0.253  -2.1014  -3.5679  -0.4219
 Z80  C6   C   CR16  0  -0.269  -3.4061  -3.1655  -0.6496
 Z80  C7   C   CR16  0  -0.270  -3.7471  -1.8419  -0.4119
 Z80  C8   C   CR16  0  -0.278  -1.9949   2.8905  -0.1659
 Z80  C9   C   CR16  0  -0.238  -0.8768   3.7020  -0.2888
 Z80  C10  C   CR6   0  -0.042   0.3589   3.1275  -0.0644
 Z80  C11  C   CR16  0  -0.288   0.5028   1.7828   0.2417
 Z80  C12  C   CH2   0  -0.370   0.7846  -0.8975   1.1273
 Z80  C13  C   CH2   0  -0.483   1.7934  -1.2261   0.0230
 Z80  C14  C   CH2   0  -0.254   3.0457  -1.8464   0.6276
 Z80  C15  C   CH3   0  -0.529   4.6456  -1.1259  -1.0213
 Z80  C16  C   CH3   0  -0.518   5.0266  -3.1161   0.2236
 Z80  CL1  CL  CL    0  -0.123   1.7877   4.1003  -0.1897
 Z80  H1   H   HCR6  0   0.263  -1.8102  -4.5967  -0.5875
 Z80  H2   H   HCR6  0   0.260  -4.1530  -3.8670  -0.9956
 Z80  H3   H   HCR6  0   0.278  -2.9788   3.3147  -0.3211
 Z80  H4   H   HCR6  0   0.282  -0.9777   4.7481  -0.5397
 Z80  H5   H   HCR6  0   0.288   1.5004   1.4004   0.3899
 Z80  H6   H   HCH2  0   0.279   1.2105  -0.1643   1.8147
 Z80  H7   H   HCH2  0   0.277   0.5989  -1.7832   1.7384
 Z80  H8   H   HCH2  0   0.244   1.3653  -1.9210  -0.7014
 Z80  H9   H   HCH2  0   0.242   2.0407  -0.3245  -0.5392
 Z80  H10  H   HCH2  0   0.232   2.7477  -2.7372   1.1889
 Z80  H11  H   HCH2  0   0.192   3.4867  -1.1511   1.3649
 Z80  H12  H   HCH3  0   0.192   5.1770  -0.4618  -0.3205
 Z80  H13  H   HCH3  0   0.235   5.3679  -1.4797  -1.7581
 Z80  H14  H   HCH3  0   0.236   3.9104  -0.5243  -1.5554
 Z80  H15  H   HCH3  0   0.232   4.5565  -3.9950   0.6672
 Z80  H16  H   HCH3  0   0.232   5.7190  -3.4604  -0.5463
 Z80  H17  H   HCH3  0   0.190   5.6216  -2.6214   1.0081
 Z80  C17  C   CR16  0  -0.335  -1.1410  -2.6609   0.0053
 Z80  H18  H   HCR6  0   0.268  -4.7647  -1.5048  -0.5658
 Z80  H20  H   HCR6  0   0.276  -0.1375  -3.0285   0.1552

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
 Z80  C1   C17  aromatic  1.398  0.020  1.398
 Z80  N1   C1   single    1.403  0.020  1.403
 Z80  N1   C4   single    1.395  0.020  1.395
 Z80  C2   C1   aromatic  1.401  0.020  1.401
 Z80  C2   S1   single    1.758  0.020  1.758
 Z80  N2   C14  single    1.451  0.020  1.451
 Z80  C3   S1   single    1.756  0.020  1.756
 Z80  C3   C8   aromatic  1.385  0.020  1.385
 Z80  C4   C3   aromatic  1.403  0.020  1.403
 Z80  C5   C6   aromatic  1.384  0.020  1.384
 Z80  C5   H1   single    0.930  0.020  1.080
 Z80  C5   C17  aromatic  1.388  0.020  1.388
 Z80  C6   C7   aromatic  1.387  0.020  1.387
 Z80  C6   H2   single    0.930  0.020  1.080
 Z80  C7   C2   aromatic  1.387  0.020  1.387
 Z80  C8   H3   single    0.930  0.020  1.080
 Z80  C9   C8   aromatic  1.387  0.020  1.387
 Z80  C9   H4   single    0.930  0.020  1.080
 Z80  C10  C9   aromatic  1.381  0.020  1.381
 Z80  C11  C4   aromatic  1.398  0.020  1.398
 Z80  C11  C10  aromatic  1.387  0.020  1.387
 Z80  C11  H5   single    0.930  0.020  1.080
 Z80  C12  N1   single    1.456  0.020  1.456
 Z80  C12  H6   single    0.970  0.020  1.090
 Z80  C12  H7   single    0.970  0.020  1.090
 Z80  C13  C12  single    1.531  0.020  1.531
 Z80  C13  H8   single    0.970  0.020  1.090
 Z80  C13  H9   single    0.970  0.020  1.090
 Z80  C14  C13  single    1.523  0.020  1.523
 Z80  C14  H10  single    0.970  0.020  1.090
 Z80  C14  H11  single    0.970  0.020  1.090
 Z80  C15  N2   single    1.448  0.020  1.448
 Z80  C15  H12  single    0.970  0.020  1.090
 Z80  C15  H13  single    0.970  0.020  1.090
 Z80  C15  H14  single    0.970  0.020  1.090
 Z80  C16  N2   single    1.448  0.020  1.448
 Z80  C16  H15  single    0.970  0.020  1.090
 Z80  C16  H16  single    0.970  0.020  1.090
 Z80  C16  H17  single    0.970  0.020  1.090
 Z80  CL1  C10  single    1.733  0.020  1.733
 Z80  C7   H18  single    0.930  0.020  1.080
 Z80  C17  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
 Z80  C17  C1   C2   117.10  3.000
 Z80  C2   C1   N1   120.92  3.000
 Z80  C17  C1   N1   121.96  3.000
 Z80  C12  N1   C4   118.49  3.000
 Z80  C12  N1   C1   118.11  3.000
 Z80  C4   N1   C1   121.18  3.000
 Z80  C3   S1   C2    98.81  3.000
 Z80  C7   C2   S1   118.58  3.000
 Z80  C7   C2   C1   121.49  3.000
 Z80  S1   C2   C1   119.66  3.000
 Z80  C16  N2   C15  110.45  3.000
 Z80  C16  N2   C14  110.90  3.000
 Z80  C15  N2   C14  112.34  3.000
 Z80  C8   C3   C4   121.18  3.000
 Z80  C4   C3   S1   119.72  3.000
 Z80  C8   C3   S1   118.79  3.000
 Z80  C11  C4   C3   117.32  3.000
 Z80  C11  C4   N1   121.72  3.000
 Z80  C3   C4   N1   120.95  3.000
 Z80  C17  C5   H1   118.82  3.000
 Z80  C17  C5   C6   120.85  3.000
 Z80  H1   C5   C6   120.32  3.000
 Z80  H2   C6   C7   120.25  3.000
 Z80  H2   C6   C5   121.00  3.000
 Z80  C7   C6   C5   118.74  3.000
 Z80  H18  C7   C6   120.24  3.000
 Z80  H18  C7   C2   119.24  3.000
 Z80  C6   C7   C2   120.50  3.000
 Z80  H3   C8   C9   119.39  3.000
 Z80  C9   C8   C3   121.20  3.000
 Z80  H3   C8   C3   119.39  3.000
 Z80  H4   C9   C10  121.61  3.000
 Z80  C10  C9   C8   117.62  3.000
 Z80  H4   C9   C8   120.77  3.000
 Z80  CL1  C10  C11  118.34  3.000
 Z80  CL1  C10  C9   119.50  3.000
 Z80  C11  C10  C9   122.15  3.000
 Z80  H5   C11  C10  118.04  3.000
 Z80  H5   C11  C4   121.50  3.000
 Z80  C10  C11  C4   120.45  3.000
 Z80  H7   C12  H6   105.00  3.000
 Z80  H7   C12  C13  109.97  3.000
 Z80  H6   C12  C13  109.95  3.000
 Z80  C13  C12  N1   115.96  3.000
 Z80  H7   C12  N1   107.52  3.000
 Z80  H6   C12  N1   107.85  3.000
 Z80  H9   C13  H8   105.85  3.000
 Z80  H9   C13  C14  110.79  3.000
 Z80  H8   C13  C14  109.08  3.000
 Z80  C14  C13  C12  110.05  3.000
 Z80  H9   C13  C12  110.10  3.000
 Z80  H8   C13  C12  110.91  3.000
 Z80  H11  C14  H10  106.18  3.000
 Z80  H11  C14  C13  109.68  3.000
 Z80  H10  C14  C13  108.14  3.000
 Z80  H11  C14  N2   111.40  3.000
 Z80  H10  C14  N2   107.73  3.000
 Z80  C13  C14  N2   113.38  3.000
 Z80  H14  C15  H13  107.14  3.000
 Z80  H14  C15  H12  107.72  3.000
 Z80  H13  C15  H12  107.80  3.000
 Z80  H14  C15  N2   111.25  3.000
 Z80  H13  C15  N2   109.79  3.000
 Z80  H12  C15  N2   112.91  3.000
 Z80  H17  C16  H16  107.54  3.000
 Z80  H17  C16  H15  107.75  3.000
 Z80  H16  C16  H15  107.83  3.000
 Z80  H17  C16  N2   113.38  3.000
 Z80  H16  C16  N2   109.95  3.000
 Z80  H15  C16  N2   110.19  3.000
 Z80  H20  C17  C5   117.61  3.000
 Z80  H20  C17  C1   121.15  3.000
 Z80  C5   C17  C1   121.24  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
 Z80  CONST_01  C6   C5   C17  C1      0.00   0.0  0
 Z80  CONST_02  C6   C7   C2   C1      0.00   0.0  0
 Z80  CONST_03  C5   C17  C1   C2      0.00   0.0  0
 Z80  CONST_04  C5   C6   C7   C2      0.00   0.0  0
 Z80  CONST_05  C10  C9   C8   C3      0.00   0.0  0
 Z80  CONST_06  C10  C11  C4   C3      0.00   0.0  0
 Z80  CONST_07  C9   C8   C3   C4      0.00   0.0  0
 Z80  CONST_08  C9   C10  C11  C4      0.00   0.0  0
 Z80  CONST_09  C17  C5   C6   C7      0.00   0.0  0
 Z80  CONST_10  C17  C1   C2   C7      0.00   0.0  0
 Z80  CONST_11  C11  C4   C3   C8      0.00   0.0  0
 Z80  CONST_12  C11  C10  C9   C8      0.00   0.0  0
 Z80  CONST_13  CL1  C10  C11  C4    180.00   0.0  0
 Z80  CONST_14  CL1  C10  C9   C8    180.00   0.0  0
 Z80  CONST_15  H1   C5   C17  C1    180.00   0.0  0
 Z80  CONST_16  H18  C7   C2   C1    180.00   0.0  0
 Z80  CONST_17  H20  C17  C1   N1      0.00   0.0  0
 Z80  CONST_18  H5   C11  C4   N1      0.00   0.0  0
 Z80  CONST_19  H3   C8   C3   S1      0.00   0.0  0
 Z80  CONST_20  H2   C6   C7   C2    180.00   0.0  0
 Z80  CONST_21  H4   C9   C8   C3    180.00   0.0  0
 Z80  Var_01    C3   C4   N1   C1     29.68  30.0  1
 Z80  Var_02    C4   N1   C1   C2    -29.81  30.0  1
 Z80  Var_03    C8   C3   S1   C2    150.39  30.0  1
 Z80  Var_04    C7   C2   S1   C3   -150.21  30.0  1
 Z80  Var_05    C13  C12  N1   C1     81.19  30.0  2
 Z80  Var_06    C14  C13  C12  N1   -175.34  30.0  1
 Z80  Var_07    C12  C13  C14  N2    176.76  30.0  3
 Z80  Var_08    C15  N2   C14  C13    69.69  30.0  2
 Z80  Var_09    H12  C15  N2   C14    59.83  30.0  3
 Z80  Var_10    H15  C16  N2   C14    58.04  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
 Z80  plan-1  C1   0.020
 Z80  plan-1  N1   0.020
 Z80  plan-1  S1   0.020
 Z80  plan-1  C2   0.020
 Z80  plan-1  C5   0.020
 Z80  plan-1  C6   0.020
 Z80  plan-1  C7   0.020
 Z80  plan-1  H1   0.020
 Z80  plan-1  H2   0.020
 Z80  plan-1  C17  0.020
 Z80  plan-1  H18  0.020
 Z80  plan-1  H20  0.020
 Z80  plan-2  N1   0.020
 Z80  plan-2  S1   0.020
 Z80  plan-2  C3   0.020
 Z80  plan-2  C4   0.020
 Z80  plan-2  C8   0.020
 Z80  plan-2  C9   0.020
 Z80  plan-2  C10  0.020
 Z80  plan-2  C11  0.020
 Z80  plan-2  CL1  0.020
 Z80  plan-2  H3   0.020
 Z80  plan-2  H4   0.020
 Z80  plan-2  H5   0.020

