# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:52:49 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
#
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
 P77  P77  2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine  ligand  49  25  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P77
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
 P77  S     S   S2    0   0.129  -4.3791   0.8587   0.3755
 P77  CL    CL  CL    0  -0.123  -1.2376  -4.4715  -0.2760
 P77  C1    C   CR6   0  -0.043  -2.1038  -2.9734  -0.1782
 P77  N1    N   NR6   0  -0.632  -1.4049   0.5483   0.7155
 P77  C2    C   CR16  0  -0.237  -3.4461  -2.9426  -0.5020
 P77  N2    N   NT    0  -0.425   3.5494  -0.1388   0.3557
 P77  C3    C   CR16  0  -0.278  -4.1059  -1.7267  -0.3996
 P77  N3    N   NT    0  -0.411   6.2911   0.2228  -0.3796
 P77  C4    C   CR66  0  -0.207  -3.4451  -0.5876   0.0293
 P77  C5    C   CR66  0   0.441  -2.0727  -0.6097   0.3167
 P77  C6    C   CR16  0  -0.285  -1.4116  -1.8358   0.2081
 P77  C7    C   CR66  0  -0.210  -3.1630   2.0649  -0.0226
 P77  C8    C   CR16  0  -0.271  -3.5792   3.2962  -0.5058
 P77  C9    C   CR16  0  -0.269  -2.6722   4.3345  -0.6608
 P77  C10   C   CR16  0  -0.252  -1.3446   4.1138  -0.3370
 P77  C11   C   CR16  0  -0.332  -0.9183   2.8690   0.1063
 P77  C12   C   CR66  0   0.434  -1.8163   1.8113   0.2676
 P77  C13   C   CH2   0  -0.368  -0.0914   0.4137   1.3294
 P77  C14   C   CH2   0  -0.481   1.1013   0.2677   0.3805
 P77  C15   C   CH2   0  -0.255   2.3701   0.0156   1.1850
 P77  C16   C   CH2   0  -0.295   4.0329   1.1255  -0.1672
 P77  C17   C   CH2   0  -0.280   5.2253   0.9101  -1.0796
 P77  C18   C   CH2   0  -0.284   5.8092  -1.0369   0.1482
 P77  C19   C   CH2   0  -0.287   4.6211  -0.8151   1.0638
 P77  C20   C   CH3   0  -0.517   7.4539   0.0435  -1.2170
 P77  H2    H   HCR6  0   0.281  -3.9722  -3.8333  -0.8141
 P77  H3    H   HCR6  0   0.278  -5.1622  -1.6737  -0.6306
 P77  H6    H   HCR6  0   0.291  -0.3592  -1.9279   0.4269
 P77  H8    H   HCR6  0   0.269  -4.6263   3.4486  -0.7361
 P77  H9    H   HCR6  0   0.260  -3.0050   5.2979  -1.0215
 P77  H10   H   HCR6  0   0.263  -0.6167   4.9075  -0.4390
 P77  H11   H   HCR6  0   0.271   0.1305   2.7481   0.3290
 P77  H13   H   HCH2  0   0.279   0.0595   1.2770   1.9805
 P77  H13A  H   HCH2  0   0.275  -0.1344  -0.4478   1.9997
 P77  H14   H   HCH2  0   0.244   0.9558  -0.5586  -0.3176
 P77  H14A  H   HCH2  0   0.243   1.2049   1.1598  -0.2376
 P77  H15   H   HCH2  0   0.234   2.2353  -0.9102   1.7521
 P77  H15A  H   HCH2  0   0.197   2.5014   0.8166   1.9334
 P77  H16   H   HCH2  0   0.238   3.2465   1.6197  -0.7399
 P77  H16A  H   HCH2  0   0.191   4.3169   1.8128   0.6487
 P77  H17   H   HCH2  0   0.234   5.5907   1.8806  -1.4247
 P77  H17A  H   HCH2  0   0.188   4.8988   0.3508  -1.9740
 P77  H18   H   HCH2  0   0.187   5.5198  -1.7327  -0.6592
 P77  H18A  H   HCH2  0   0.234   6.6105  -1.5197   0.7128
 P77  H19   H   HCH2  0   0.190   4.9499  -0.2459   1.9503
 P77  H19A  H   HCH2  0   0.237   4.2607  -1.7835   1.4182
 P77  H20   H   HCH3  0   0.232   7.8260   1.0123  -1.5544
 P77  H20A  H   HCH3  0   0.232   8.2507  -0.4432  -0.6522
 P77  H20B  H   HCH3  0   0.190   7.2550  -0.5688  -2.1107

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
 P77  S    C4    single    1.756  0.020  1.756
 P77  S    C7    single    1.758  0.020  1.758
 P77  C1   CL    single    1.733  0.020  1.733
 P77  C2   C1    aromatic  1.381  0.020  1.381
 P77  C1   C6    aromatic  1.387  0.020  1.387
 P77  C5   N1    single    1.395  0.020  1.395
 P77  C12  N1    single    1.402  0.020  1.402
 P77  N1   C13   single    1.456  0.020  1.456
 P77  C3   C2    aromatic  1.387  0.020  1.387
 P77  C2   H2    single    0.930  0.020  1.080
 P77  N2   C19   single    1.452  0.020  1.452
 P77  N2   C15   single    1.450  0.020  1.450
 P77  N2   C16   single    1.451  0.020  1.451
 P77  C3   C4    aromatic  1.385  0.020  1.385
 P77  C3   H3    single    0.930  0.020  1.080
 P77  C18  N3    single    1.448  0.020  1.448
 P77  C17  N3    single    1.449  0.020  1.449
 P77  N3   C20   single    1.444  0.020  1.444
 P77  C4   C5    aromatic  1.402  0.020  1.402
 P77  C5   C6    aromatic  1.397  0.020  1.397
 P77  C6   H6    single    0.930  0.020  1.080
 P77  C8   C7    aromatic  1.387  0.020  1.387
 P77  C7   C12   aromatic  1.401  0.020  1.401
 P77  C8   C9    aromatic  1.387  0.020  1.387
 P77  C8   H8    single    0.930  0.020  1.080
 P77  C9   C10   aromatic  1.384  0.020  1.384
 P77  C9   H9    single    0.930  0.020  1.080
 P77  C10  C11   aromatic  1.388  0.020  1.388
 P77  C10  H10   single    0.930  0.020  1.080
 P77  C12  C11   aromatic  1.397  0.020  1.397
 P77  C11  H11   single    0.930  0.020  1.080
 P77  C13  C14   single    1.531  0.020  1.531
 P77  C13  H13   single    0.970  0.020  1.090
 P77  C13  H13A  single    0.970  0.020  1.090
 P77  C14  C15   single    1.523  0.020  1.523
 P77  C14  H14   single    0.970  0.020  1.090
 P77  C14  H14A  single    0.970  0.020  1.090
 P77  C15  H15   single    0.970  0.020  1.090
 P77  C15  H15A  single    0.970  0.020  1.090
 P77  C16  C17   single    1.517  0.020  1.517
 P77  C16  H16   single    0.970  0.020  1.090
 P77  C16  H16A  single    0.970  0.020  1.090
 P77  C17  H17   single    0.970  0.020  1.090
 P77  C17  H17A  single    0.970  0.020  1.090
 P77  C19  C18   single    1.516  0.020  1.516
 P77  C18  H18   single    0.970  0.020  1.090
 P77  C18  H18A  single    0.970  0.020  1.090
 P77  C19  H19   single    0.970  0.020  1.090
 P77  C19  H19A  single    0.970  0.020  1.090
 P77  C20  H20   single    0.970  0.020  1.090
 P77  C20  H20A  single    0.970  0.020  1.090
 P77  C20  H20B  single    0.970  0.020  1.090

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
 P77  C7    S    C4     98.77  3.000
 P77  C6    C1   C2    122.15  3.000
 P77  C6    C1   CL    118.39  3.000
 P77  C2    C1   CL    119.45  3.000
 P77  C13   N1   C12   118.86  3.000
 P77  C13   N1   C5    118.39  3.000
 P77  C12   N1   C5    121.07  3.000
 P77  H2    C2   C3    120.82  3.000
 P77  H2    C2   C1    121.50  3.000
 P77  C3    C2   C1    117.68  3.000
 P77  C19   N2   C16   109.61  3.000
 P77  C16   N2   C15   112.60  3.000
 P77  C19   N2   C15   111.78  3.000
 P77  H3    C3   C4    119.43  3.000
 P77  H3    C3   C2    119.42  3.000
 P77  C4    C3   C2    121.12  3.000
 P77  C20   N3   C18   111.80  3.000
 P77  C20   N3   C17   111.78  3.000
 P77  C18   N3   C17   110.12  3.000
 P77  C5    C4   C3    121.16  3.000
 P77  C5    C4   S     119.54  3.000
 P77  C3    C4   S     118.99  3.000
 P77  C6    C5   C4    117.45  3.000
 P77  C6    C5   N1    121.62  3.000
 P77  C4    C5   N1    120.93  3.000
 P77  H6    C6   C5    121.38  3.000
 P77  H6    C6   C1    118.26  3.000
 P77  C5    C6   C1    120.36  3.000
 P77  C12   C7   C8    121.43  3.000
 P77  C12   C7   S     119.59  3.000
 P77  C8    C7   S     118.71  3.000
 P77  H8    C8   C9    120.20  3.000
 P77  H8    C8   C7    119.30  3.000
 P77  C9    C8   C7    120.48  3.000
 P77  H9    C9   C10   121.02  3.000
 P77  H9    C9   C8    120.19  3.000
 P77  C10   C9   C8    118.79  3.000
 P77  H10   C10  C11   118.77  3.000
 P77  H10   C10  C9    120.42  3.000
 P77  C11   C10  C9    120.80  3.000
 P77  H11   C11  C12   121.08  3.000
 P77  H11   C11  C10   117.70  3.000
 P77  C12   C11  C10   121.22  3.000
 P77  C11   C12  C7    117.20  3.000
 P77  C11   C12  N1    122.04  3.000
 P77  C7    C12  N1    120.76  3.000
 P77  H13A  C13  H13   105.25  3.000
 P77  H13A  C13  C14   109.62  3.000
 P77  H13   C13  C14   109.71  3.000
 P77  H13A  C13  N1    107.22  3.000
 P77  H13   C13  N1    107.63  3.000
 P77  C14   C13  N1    116.76  3.000
 P77  H14A  C14  H14   105.63  3.000
 P77  H14A  C14  C15   110.83  3.000
 P77  H14   C14  C15   108.88  3.000
 P77  H14A  C14  C13   110.33  3.000
 P77  H14   C14  C13   111.40  3.000
 P77  C15   C14  C13   109.72  3.000
 P77  H15A  C15  H15   106.09  3.000
 P77  H15A  C15  C14   109.69  3.000
 P77  H15   C15  C14   108.13  3.000
 P77  H15A  C15  N2    111.61  3.000
 P77  H15   C15  N2    107.86  3.000
 P77  C14   C15  N2    113.14  3.000
 P77  H16A  C16  H16   106.94  3.000
 P77  H16A  C16  C17   109.31  3.000
 P77  H16   C16  C17   108.37  3.000
 P77  H16A  C16  N2    111.22  3.000
 P77  H16   C16  N2    110.09  3.000
 P77  C17   C16  N2    110.79  3.000
 P77  H17A  C17  H17   107.03  3.000
 P77  H17A  C17  C16   109.07  3.000
 P77  H17   C17  C16   109.07  3.000
 P77  H17A  C17  N3    111.63  3.000
 P77  H17   C17  N3    109.14  3.000
 P77  C16   C17  N3    110.80  3.000
 P77  H18A  C18  H18   106.95  3.000
 P77  H18A  C18  C19   109.11  3.000
 P77  H18   C18  C19   109.17  3.000
 P77  H18A  C18  N3    109.18  3.000
 P77  H18   C18  N3    111.64  3.000
 P77  C19   C18  N3    110.70  3.000
 P77  H19A  C19  H19   107.15  3.000
 P77  H19A  C19  C18   108.95  3.000
 P77  H19   C19  C18   109.09  3.000
 P77  H19A  C19  N2    109.13  3.000
 P77  H19   C19  N2    111.81  3.000
 P77  C18   C19  N2    110.62  3.000
 P77  H20B  C20  H20A  107.69  3.000
 P77  H20B  C20  H20   107.72  3.000
 P77  H20A  C20  H20   107.88  3.000
 P77  H20B  C20  N3    113.21  3.000
 P77  H20A  C20  N3    110.07  3.000
 P77  H20   C20  N3    110.10  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
 P77  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 P77  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 P77  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 P77  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 P77  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 P77  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 P77  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 P77  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 P77  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 P77  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 P77  CONST_11  C12  C7   C8   C9      0.00   0.0  0
 P77  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 P77  CONST_13  C3   C2   C1   CL    180.00   0.0  0
 P77  CONST_14  C5   C6   C1   CL    180.00   0.0  0
 P77  CONST_15  H3   C3   C4   S       0.00   0.0  0
 P77  CONST_16  H8   C8   C7   S       0.00   0.0  0
 P77  CONST_17  H6   C6   C5   N1      0.00   0.0  0
 P77  CONST_18  H11  C11  C12  N1      0.00   0.0  0
 P77  CONST_19  H2   C2   C3   C4    180.00   0.0  0
 P77  CONST_20  H9   C9   C8   C7    180.00   0.0  0
 P77  CONST_21  H10  C10  C9   C8    180.00   0.0  0
 P77  Var_01    N3   C18  C19  N2     58.17  30.0  1
 P77  Var_02    N3   C17  C16  N2    -57.59  30.0  1
 P77  Var_03    C8   C7   S    C4    149.78  30.0  1
 P77  Var_04    C12  N1   C5   C4    -30.64  30.0  1
 P77  Var_05    C7   C12  N1   C5     30.66  30.0  1
 P77  Var_06    C18  C19  N2   C16   -57.83  30.0  1
 P77  Var_07    C18  N3   C17  C16    56.90  30.0  1
 P77  Var_08    C19  C18  N3   C17   -57.21  30.0  1
 P77  Var_09    C19  N2   C16  C17    57.57  30.0  1
 P77  Var_10    C14  C13  N1   C5     82.86  30.0  3
 P77  Var_11    H20  C20  N3   C17    59.14  30.0  3
 P77  Var_12    C15  C14  C13  N1   -175.02  30.0  3
 P77  Var_13    C13  C14  C15  N2    179.82  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
 P77  plan-1  S    0.020
 P77  plan-1  CL   0.020
 P77  plan-1  C1   0.020
 P77  plan-1  N1   0.020
 P77  plan-1  C2   0.020
 P77  plan-1  C3   0.020
 P77  plan-1  C4   0.020
 P77  plan-1  C5   0.020
 P77  plan-1  C6   0.020
 P77  plan-1  H2   0.020
 P77  plan-1  H3   0.020
 P77  plan-1  H6   0.020
 P77  plan-2  S    0.020
 P77  plan-2  N1   0.020
 P77  plan-2  C7   0.020
 P77  plan-2  C8   0.020
 P77  plan-2  C9   0.020
 P77  plan-2  C10  0.020
 P77  plan-2  C11  0.020
 P77  plan-2  C12  0.020
 P77  plan-2  H8   0.020
 P77  plan-2  H9   0.020
 P77  plan-2  H10  0.020
 P77  plan-2  H11  0.020

