# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:09:10 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-(2-bromanylphenothiazin-10-yl)-~{N},~{N}-dimethyl-propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1c2ccccc2Sc3ccc(Br)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
 6XY  6XY  3-(2-bromanylphenothiazin-10-yl)-~{N},~{N}-dimethyl-propan-1-amine  ligand  40  21  .  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_6XY
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
 6XY  C2   C   CR66  0  -0.209   0.2083  -2.4202  -0.2140
 6XY  C3   C   CR66  0  -0.210   2.8005  -1.7978  -0.1778
 6XY  N1   N   NR6   0  -0.627   1.0482  -0.1920  -0.6995
 6XY  C4   C   CR66  0   0.427   2.3653  -0.4734  -0.3106
 6XY  C5   C   CR6   0  -0.113  -2.3121  -1.4243   0.2371
 6XY  C6   C   CR16  0  -0.253  -2.1007  -2.7820   0.3899
 6XY  C7   C   CR16  0  -0.268  -0.8190  -3.2659   0.1692
 6XY  C8   C   CR16  0  -0.271   4.0866  -2.0975   0.2446
 6XY  C9   C   CR16  0  -0.268   4.9984  -1.0813   0.4918
 6XY  C10  C   CR16  0  -0.254   4.5971   0.2331   0.3230
 6XY  C12  C   CH2   0  -0.372   0.7398   1.1502  -1.1716
 6XY  C13  C   CH2   0  -0.489   0.4897   2.2201  -0.1015
 6XY  C14  C   CH2   0  -0.259   0.6361   3.6039  -0.7214
 6XY  C15  C   CH3   0  -0.527   1.0895   4.8185   1.3095
 6XY  C16  C   CH3   0  -0.519   0.1258   5.9294  -0.5642
 6XY  N2   N   NT    0  -0.406   0.2239   4.6790   0.1579
 6XY  C1   C   CR66  0   0.444   0.0012  -1.0393  -0.3369
 6XY  C17  C   CR16  0  -0.298  -1.2866  -0.5529  -0.1008
 6XY  S1   S   S2    0   0.131   1.7489  -3.1073  -0.7013
 6XY  C11  C   CR16  0  -0.325   3.2966   0.5368  -0.0572
 6XY  H2   H   HCR6  0   0.281  -2.8982  -3.4583   0.6636
 6XY  H3   H   HCR6  0   0.279  -0.6273  -4.3264   0.2710
 6XY  H4   H   HCR6  0   0.269   4.3802  -3.1337   0.3557
 6XY  H5   H   HCR6  0   0.261   6.0060  -1.3197   0.8034
 6XY  H6   H   HCR6  0   0.263   5.2916   1.0436   0.4995
 6XY  H7   H   HCH2  0   0.275   1.5693   1.4607  -1.8106
 6XY  H8   H   HCH2  0   0.281  -0.1250   1.0790  -1.8340
 6XY  H9   H   HCH2  0   0.248  -0.5137   2.1333   0.3199
 6XY  H10  H   HCH2  0   0.248   1.1793   2.0884   0.7334
 6XY  H11  H   HCH2  0   0.191   1.6768   3.7375  -1.0722
 6XY  H12  H   HCH2  0   0.234   0.0058   3.6465  -1.6154
 6XY  H13  H   HCH3  0   0.235   0.7371   5.6382   1.9369
 6XY  H14  H   HCH3  0   0.236   1.0780   3.9169   1.9215
 6XY  H15  H   HCH3  0   0.190   2.1369   5.0301   1.0396
 6XY  H16  H   HCH3  0   0.191   1.0881   6.2753  -0.9735
 6XY  H17  H   HCH3  0   0.232  -0.5719   5.8275  -1.3968
 6XY  H18  H   HCH3  0   0.232  -0.2539   6.7122   0.0943
 6XY  H20  H   HCR6  0   0.292  -1.4979   0.5018  -0.1812
 6XY  H21  H   HCR6  0   0.271   3.0329   1.5790  -0.1585
 6XY  BR1  BR  BR    0  -0.040  -4.0415  -0.7194   0.5180

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
 6XY  C16  N2   single    1.447  0.020  1.447
 6XY  C15  N2   single    1.447  0.020  1.447
 6XY  N2   C14  single    1.449  0.020  1.449
 6XY  C14  C13  single    1.523  0.020  1.523
 6XY  C13  C12  single    1.534  0.020  1.534
 6XY  C12  N1   single    1.456  0.020  1.456
 6XY  C11  C10  aromatic  1.389  0.020  1.389
 6XY  C11  C4   aromatic  1.397  0.020  1.397
 6XY  C10  C9   aromatic  1.385  0.020  1.385
 6XY  N1   C4   single    1.402  0.020  1.402
 6XY  N1   C1   single    1.395  0.020  1.395
 6XY  C4   C3   aromatic  1.400  0.020  1.400
 6XY  C9   C8   aromatic  1.387  0.020  1.387
 6XY  C3   C8   aromatic  1.386  0.020  1.386
 6XY  C3   S1   single    1.759  0.020  1.759
 6XY  S1   C2   single    1.756  0.020  1.756
 6XY  C1   C2   aromatic  1.402  0.020  1.402
 6XY  C1   C17  aromatic  1.397  0.020  1.397
 6XY  C2   C7   aromatic  1.385  0.020  1.385
 6XY  C17  C5   aromatic  1.388  0.020  1.388
 6XY  C7   C6   aromatic  1.388  0.020  1.388
 6XY  C5   C6   aromatic  1.383  0.020  1.383
 6XY  C6   H2   single    0.930  0.020  1.080
 6XY  C7   H3   single    0.930  0.020  1.080
 6XY  C8   H4   single    0.930  0.020  1.080
 6XY  C9   H5   single    0.930  0.020  1.080
 6XY  C10  H6   single    0.930  0.020  1.080
 6XY  C12  H7   single    0.970  0.020  1.090
 6XY  C12  H8   single    0.970  0.020  1.090
 6XY  C13  H9   single    0.970  0.020  1.090
 6XY  C13  H10  single    0.970  0.020  1.090
 6XY  C14  H11  single    0.970  0.020  1.090
 6XY  C14  H12  single    0.970  0.020  1.090
 6XY  C15  H13  single    0.970  0.020  1.090
 6XY  C15  H14  single    0.970  0.020  1.090
 6XY  C15  H15  single    0.970  0.020  1.090
 6XY  C16  H16  single    0.970  0.020  1.090
 6XY  C16  H17  single    0.970  0.020  1.090
 6XY  C16  H18  single    0.970  0.020  1.090
 6XY  C17  H20  single    0.930  0.020  1.080
 6XY  C11  H21  single    0.930  0.020  1.080
 6XY  C5   BR1  single    1.889  0.020  1.889

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
 6XY  S1   C2   C1   119.39  3.000
 6XY  C1   C2   C7   121.08  3.000
 6XY  S1   C2   C7   119.26  3.000
 6XY  S1   C3   C8   118.97  3.000
 6XY  S1   C3   C4   119.34  3.000
 6XY  C8   C3   C4   121.44  3.000
 6XY  C1   N1   C12  119.03  3.000
 6XY  C1   N1   C4   120.75  3.000
 6XY  C12  N1   C4   118.30  3.000
 6XY  C11  C4   N1   122.10  3.000
 6XY  N1   C4   C3   120.54  3.000
 6XY  C11  C4   C3   117.35  3.000
 6XY  BR1  C5   C17  118.60  3.000
 6XY  BR1  C5   C6   119.35  3.000
 6XY  C17  C5   C6   122.05  3.000
 6XY  H2   C6   C7   120.24  3.000
 6XY  H2   C6   C5   121.98  3.000
 6XY  C7   C6   C5   117.78  3.000
 6XY  H3   C7   C6   119.35  3.000
 6XY  H3   C7   C2   119.54  3.000
 6XY  C6   C7   C2   121.09  3.000
 6XY  H4   C8   C9   120.30  3.000
 6XY  H4   C8   C3   119.32  3.000
 6XY  C9   C8   C3   120.37  3.000
 6XY  H5   C9   C10  120.97  3.000
 6XY  H5   C9   C8   120.15  3.000
 6XY  C10  C9   C8   118.88  3.000
 6XY  H6   C10  C11  118.83  3.000
 6XY  H6   C10  C9   120.34  3.000
 6XY  C11  C10  C9   120.83  3.000
 6XY  H8   C12  H7   105.37  3.000
 6XY  H8   C12  C13  109.86  3.000
 6XY  H7   C12  C13  109.49  3.000
 6XY  H8   C12  N1   107.73  3.000
 6XY  H7   C12  N1   106.91  3.000
 6XY  C13  C12  N1   116.83  3.000
 6XY  H10  C13  H9   106.03  3.000
 6XY  H10  C13  C14  111.13  3.000
 6XY  H9   C13  C14  108.52  3.000
 6XY  H10  C13  C12  110.29  3.000
 6XY  H9   C13  C12  111.33  3.000
 6XY  C14  C13  C12  109.51  3.000
 6XY  H12  C14  H11  106.14  3.000
 6XY  H12  C14  N2   107.64  3.000
 6XY  H11  C14  N2   111.75  3.000
 6XY  H12  C14  C13  108.20  3.000
 6XY  H11  C14  C13  109.21  3.000
 6XY  N2   C14  C13  113.56  3.000
 6XY  H15  C15  H14  107.85  3.000
 6XY  H15  C15  H13  107.68  3.000
 6XY  H14  C15  H13  107.17  3.000
 6XY  H15  C15  N2   113.08  3.000
 6XY  H14  C15  N2   111.14  3.000
 6XY  H13  C15  N2   109.68  3.000
 6XY  H18  C16  H17  107.77  3.000
 6XY  H18  C16  H16  107.63  3.000
 6XY  H17  C16  H16  107.73  3.000
 6XY  H18  C16  N2   110.02  3.000
 6XY  H17  C16  N2   110.08  3.000
 6XY  H16  C16  N2   113.42  3.000
 6XY  C16  N2   C15  110.75  3.000
 6XY  C15  N2   C14  112.60  3.000
 6XY  C16  N2   C14  110.95  3.000
 6XY  C17  C1   N1   121.64  3.000
 6XY  C17  C1   C2   117.68  3.000
 6XY  N1   C1   C2   120.68  3.000
 6XY  H20  C17  C1   120.56  3.000
 6XY  H20  C17  C5   119.17  3.000
 6XY  C1   C17  C5   120.26  3.000
 6XY  C3   S1   C2    98.66  3.000
 6XY  H21  C11  C10  117.74  3.000
 6XY  H21  C11  C4   121.20  3.000
 6XY  C10  C11  C4   121.05  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
 6XY  CONST_01  C5   C17  C1   C2      0.00   0.0  0
 6XY  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 6XY  CONST_03  C10  C11  C4   C3      0.00   0.0  0
 6XY  CONST_04  C10  C9   C8   C3      0.00   0.0  0
 6XY  CONST_05  C9   C10  C11  C4      0.00   0.0  0
 6XY  CONST_06  C9   C8   C3   C4      0.00   0.0  0
 6XY  CONST_07  C1   C2   C7   C6      0.00   0.0  0
 6XY  CONST_08  C1   C17  C5   C6      0.00   0.0  0
 6XY  CONST_09  C17  C1   C2   C7      0.00   0.0  0
 6XY  CONST_10  C17  C5   C6   C7      0.00   0.0  0
 6XY  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 6XY  CONST_12  C11  C4   C3   C8      0.00   0.0  0
 6XY  CONST_13  BR1  C5   C6   C7    180.00   0.0  0
 6XY  CONST_14  BR1  C5   C17  C1    180.00   0.0  0
 6XY  CONST_15  H20  C17  C1   C2    180.00   0.0  0
 6XY  CONST_16  H2   C6   C7   C2    180.00   0.0  0
 6XY  CONST_17  H21  C11  C4   C3    180.00   0.0  0
 6XY  CONST_18  H5   C9   C8   C3    180.00   0.0  0
 6XY  CONST_19  H6   C10  C11  C4    180.00   0.0  0
 6XY  CONST_20  H4   C8   C3   C4    180.00   0.0  0
 6XY  CONST_21  H3   C7   C6   C5    180.00   0.0  0
 6XY  Var_01    C4   C3   S1   C2    -36.78  30.0  1
 6XY  Var_02    C4   N1   C1   C2    -32.74  30.0  1
 6XY  Var_03    C1   N1   C4   C3     32.32  30.0  1
 6XY  Var_04    C1   C2   S1   C3     36.45  30.0  1
 6XY  Var_05    C13  C12  N1   C4    -81.63  30.0  2
 6XY  Var_06    C14  C13  C12  N1    161.65  30.0  1
 6XY  Var_07    N2   C14  C13  C12   171.28  30.0  1
 6XY  Var_08    C16  N2   C14  C13  -168.36  30.0  2
 6XY  Var_09    H16  C16  N2   C14   -63.44  30.0  3
 6XY  Var_10    H13  C15  N2   C14  -180.00  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
 6XY  plan-1  C2   0.020
 6XY  plan-1  N1   0.020
 6XY  plan-1  C5   0.020
 6XY  plan-1  C6   0.020
 6XY  plan-1  C7   0.020
 6XY  plan-1  C1   0.020
 6XY  plan-1  C17  0.020
 6XY  plan-1  S1   0.020
 6XY  plan-1  H2   0.020
 6XY  plan-1  H3   0.020
 6XY  plan-1  H20  0.020
 6XY  plan-1  BR1  0.020
 6XY  plan-2  C3   0.020
 6XY  plan-2  N1   0.020
 6XY  plan-2  C4   0.020
 6XY  plan-2  C8   0.020
 6XY  plan-2  C9   0.020
 6XY  plan-2  C10  0.020
 6XY  plan-2  S1   0.020
 6XY  plan-2  C11  0.020
 6XY  plan-2  H4   0.020
 6XY  plan-2  H5   0.020
 6XY  plan-2  H6   0.020
 6XY  plan-2  H21  0.020

