# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:11:19 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24
#
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
 XOC  XOC  N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide  ligand  45  24  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XOC
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
 XOC  C1    C  CR66  0  -0.222  -2.9045  -1.2356  -0.1883
 XOC  C2    C  CR16  0  -0.271  -3.3435  -2.3974  -0.8077
 XOC  C3    C  CR16  0  -0.265  -2.4729  -3.4574  -1.0112
 XOC  C4    C  CR16  0  -0.254  -1.1570  -3.3350  -0.5952
 XOC  C5    C  CR16  0  -0.312  -0.7039  -2.1615  -0.0098
 XOC  C6    C  CR66  0   0.442  -1.5685  -1.0877   0.1924
 XOC  C7    C  CR66  0   0.441  -1.7200   1.3586   0.4793
 XOC  C8    C  CR16  0  -0.313  -0.9979   2.5482   0.5450
 XOC  C9    C  CR16  0  -0.254  -1.6001   3.7590   0.2327
 XOC  C10   C  CR16  0  -0.265  -2.9235   3.8091  -0.1743
 XOC  C11   C  CR16  0  -0.271  -3.6539   2.6318  -0.2326
 XOC  C12   C  CR66  0  -0.225  -3.0682   1.4233   0.1174
 XOC  C13   C  C     0   0.500   1.2057   0.3223   0.3734
 XOC  C14   C  CH2   0  -0.395   2.5461   0.3803   1.0844
 XOC  C15   C  CH2   0  -0.281   4.9025   0.5829   0.7079
 XOC  C16   C  CH2   0  -0.438   6.0102   0.3962  -0.3174
 XOC  C17   C  CH2   0  -0.441   6.1296  -1.0677  -0.7232
 XOC  C18   C  CH2   0  -0.436   4.7743  -1.5962  -1.1760
 XOC  C19   C  CH2   0  -0.287   3.7126  -1.3318  -0.1200
 XOC  N1    N  NR6   0  -0.498  -1.1334   0.1148   0.7838
 XOC  N2    N  NH1   0  -0.507   0.1575   0.1386   1.2229
 XOC  N3    N  NT    0  -0.413   3.6349   0.0856   0.1961
 XOC  O2    O  O     0  -0.431   1.0554   0.4603  -0.8206
 XOC  S1    S  S2    0   0.125  -4.0854  -0.0065   0.2468
 XOC  H2    H  HCR6  0   0.270  -4.3797  -2.4763  -1.1121
 XOC  H3    H  HCR6  0   0.261  -2.8248  -4.3664  -1.4791
 XOC  H4    H  HCR6  0   0.264  -0.4619  -4.1528  -0.7301
 XOC  H5    H  HCR6  0   0.268   0.3256  -2.1115   0.3118
 XOC  H8    H  HCR6  0   0.273   0.0323   2.5560   0.8678
 XOC  H9    H  HCR6  0   0.264  -1.0156   4.6665   0.3047
 XOC  H10   H  HCR6  0   0.261  -3.3889   4.7503  -0.4324
 XOC  H11   H  HCR6  0   0.270  -4.6944   2.6497  -0.5315
 XOC  H141  H  HCH2  0   0.291   2.6521   1.4054   1.4571
 XOC  H142  H  HCH2  0   0.235   2.5248  -0.2650   1.9793
 XOC  HA    H  HNH1  0   0.421   0.2987  -0.0014   2.2129
 XOC  H152  H  HCH2  0   0.238   4.7885   1.6428   0.9466
 XOC  H161  H  HCH2  0   0.216   5.7898   1.0080  -1.1970
 XOC  H162  H  HCH2  0   0.232   6.9515   0.7613   0.0989
 XOC  H171  H  HCH2  0   0.232   6.8736  -1.1895  -1.5133
 XOC  H172  H  HCH2  0   0.211   6.4815  -1.6542   0.1324
 XOC  H181  H  HCH2  0   0.217   4.4778  -1.1067  -2.1081
 XOC  H182  H  HCH2  0   0.232   4.8221  -2.6681  -1.3786
 XOC  H191  H  HCH2  0   0.236   2.7426  -1.6747  -0.4867
 XOC  H192  H  HCH2  0   0.191   3.9377  -1.9255   0.7840
 XOC  H151  H  HCH2  0   0.189   5.1867   0.0738   1.6457

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
 XOC  C1   C2    aromatic  1.388  0.020  1.388
 XOC  C1   C6    aromatic  1.397  0.020  1.397
 XOC  C1   S1    single    1.759  0.020  1.759
 XOC  C2   C3    aromatic  1.387  0.020  1.387
 XOC  C3   C4    aromatic  1.385  0.020  1.385
 XOC  C4   C5    aromatic  1.388  0.020  1.388
 XOC  C5   C6    aromatic  1.393  0.020  1.393
 XOC  C6   N1    single    1.409  0.020  1.409
 XOC  C7   C8    aromatic  1.393  0.020  1.393
 XOC  C7   C12   aromatic  1.397  0.020  1.397
 XOC  C7   N1    single    1.409  0.020  1.409
 XOC  C8   C9    aromatic  1.388  0.020  1.388
 XOC  C9   C10   aromatic  1.385  0.020  1.385
 XOC  C10  C11   aromatic  1.387  0.020  1.387
 XOC  C11  C12   aromatic  1.388  0.020  1.388
 XOC  C12  S1    single    1.759  0.020  1.759
 XOC  C13  C14   single    1.518  0.020  1.518
 XOC  C13  N2    single    1.362  0.020  1.362
 XOC  C13  O2    double    1.211  0.020  1.211
 XOC  C14  N3    single    1.436  0.020  1.436
 XOC  C15  C16   single    1.521  0.020  1.521
 XOC  C15  N3    single    1.455  0.020  1.455
 XOC  C16  C17   single    1.524  0.020  1.524
 XOC  C17  C18   single    1.524  0.020  1.524
 XOC  C18  C19   single    1.521  0.020  1.521
 XOC  C19  N3    single    1.454  0.020  1.454
 XOC  N1   N2    single    1.364  0.020  1.364
 XOC  C2   H2    single    0.930  0.020  1.080
 XOC  C3   H3    single    0.930  0.020  1.080
 XOC  C4   H4    single    0.930  0.020  1.080
 XOC  C5   H5    single    0.930  0.020  1.080
 XOC  C8   H8    single    0.930  0.020  1.080
 XOC  C9   H9    single    0.930  0.020  1.080
 XOC  C10  H10   single    0.930  0.020  1.080
 XOC  C11  H11   single    0.930  0.020  1.080
 XOC  C14  H141  single    0.970  0.020  1.090
 XOC  C14  H142  single    0.970  0.020  1.090
 XOC  N2   HA    single    0.860  0.020  1.020
 XOC  C15  H151  single    0.970  0.020  1.090
 XOC  C15  H152  single    0.970  0.020  1.090
 XOC  C16  H161  single    0.970  0.020  1.090
 XOC  C16  H162  single    0.970  0.020  1.090
 XOC  C17  H171  single    0.970  0.020  1.090
 XOC  C17  H172  single    0.970  0.020  1.090
 XOC  C18  H181  single    0.970  0.020  1.090
 XOC  C18  H182  single    0.970  0.020  1.090
 XOC  C19  H191  single    0.970  0.020  1.090
 XOC  C19  H192  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
 XOC  S1    C1   C6    120.05  3.000
 XOC  S1    C1   C2    118.87  3.000
 XOC  C6    C1   C2    120.84  3.000
 XOC  H2    C2   C3    120.25  3.000
 XOC  H2    C2   C1    119.29  3.000
 XOC  C3    C2   C1    120.45  3.000
 XOC  H3    C3   C4    120.88  3.000
 XOC  H3    C3   C2    120.12  3.000
 XOC  C4    C3   C2    119.00  3.000
 XOC  H4    C4   C5    118.83  3.000
 XOC  H4    C4   C3    120.40  3.000
 XOC  C5    C4   C3    120.77  3.000
 XOC  H5    C5   C6    120.85  3.000
 XOC  H5    C5   C4    118.43  3.000
 XOC  C6    C5   C4    120.69  3.000
 XOC  N1    C6   C5    121.80  3.000
 XOC  N1    C6   C1    120.00  3.000
 XOC  C5    C6   C1    118.19  3.000
 XOC  N1    C7   C12   119.91  3.000
 XOC  N1    C7   C8    121.87  3.000
 XOC  C12   C7   C8    118.21  3.000
 XOC  H8    C8   C9    118.36  3.000
 XOC  H8    C8   C7    120.98  3.000
 XOC  C9    C8   C7    120.63  3.000
 XOC  H9    C9   C10   120.35  3.000
 XOC  H9    C9   C8    118.85  3.000
 XOC  C10   C9   C8    120.80  3.000
 XOC  H10   C10  C11   120.15  3.000
 XOC  H10   C10  C9    120.85  3.000
 XOC  C11   C10  C9    119.00  3.000
 XOC  H11   C11  C12   119.31  3.000
 XOC  H11   C11  C10   120.25  3.000
 XOC  C12   C11  C10   120.43  3.000
 XOC  S1    C12  C11   118.83  3.000
 XOC  S1    C12  C7    120.07  3.000
 XOC  C11   C12  C7    120.84  3.000
 XOC  O2    C13  N2    122.33  3.000
 XOC  O2    C13  C14   124.52  3.000
 XOC  N2    C13  C14   113.12  3.000
 XOC  H142  C14  H141  105.85  3.000
 XOC  H142  C14  N3    113.35  3.000
 XOC  H141  C14  N3    109.21  3.000
 XOC  H142  C14  C13   109.89  3.000
 XOC  H141  C14  C13   106.28  3.000
 XOC  N3    C14  C13   111.84  3.000
 XOC  H152  C15  H151  106.77  3.000
 XOC  H152  C15  N3    108.52  3.000
 XOC  H151  C15  N3    111.43  3.000
 XOC  H152  C15  C16   110.03  3.000
 XOC  H151  C15  C16   109.18  3.000
 XOC  N3    C15  C16   110.83  3.000
 XOC  H162  C16  H161  107.05  3.000
 XOC  H162  C16  C17   110.80  3.000
 XOC  H161  C16  C17   109.81  3.000
 XOC  H162  C16  C15   109.26  3.000
 XOC  H161  C16  C15   109.07  3.000
 XOC  C17   C16  C15   110.76  3.000
 XOC  H172  C17  H171  106.65  3.000
 XOC  H172  C17  C18   109.40  3.000
 XOC  H171  C17  C18   110.63  3.000
 XOC  H172  C17  C16   109.36  3.000
 XOC  H171  C17  C16   110.68  3.000
 XOC  C18   C17  C16   110.04  3.000
 XOC  H182  C18  H181  107.04  3.000
 XOC  H182  C18  C19   109.27  3.000
 XOC  H181  C18  C19   108.95  3.000
 XOC  H182  C18  C17   110.90  3.000
 XOC  H181  C18  C17   109.83  3.000
 XOC  C19   C18  C17   110.76  3.000
 XOC  H192  C19  H191  106.68  3.000
 XOC  H192  C19  N3    110.90  3.000
 XOC  H191  C19  N3    109.36  3.000
 XOC  H192  C19  C18   109.43  3.000
 XOC  H191  C19  C18   109.41  3.000
 XOC  N3    C19  C18   110.96  3.000
 XOC  N2    N1   C7    116.64  3.000
 XOC  N2    N1   C6    116.26  3.000
 XOC  C7    N1   C6    122.30  3.000
 XOC  HA    N2   N1    116.46  3.000
 XOC  HA    N2   C13   121.51  3.000
 XOC  N1    N2   C13   122.02  3.000
 XOC  C19   N3   C15   111.29  3.000
 XOC  C19   N3   C14   112.03  3.000
 XOC  C15   N3   C14   111.90  3.000
 XOC  C12   S1   C1     99.29  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
 XOC  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 XOC  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 XOC  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 XOC  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 XOC  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 XOC  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 XOC  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 XOC  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 XOC  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 XOC  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 XOC  CONST_11  C12  C7   C8   C9      0.00   0.0  0
 XOC  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 XOC  CONST_13  H3   C3   C2   C1    180.00   0.0  0
 XOC  CONST_14  H5   C5   C6   C1    180.00   0.0  0
 XOC  CONST_15  H4   C4   C3   C2    180.00   0.0  0
 XOC  CONST_16  H2   C2   C3   C4    180.00   0.0  0
 XOC  CONST_17  H9   C9   C8   C7    180.00   0.0  0
 XOC  CONST_18  H11  C11  C12  C7    180.00   0.0  0
 XOC  CONST_19  H10  C10  C9   C8    180.00   0.0  0
 XOC  CONST_20  H8   C8   C9   C10   180.00   0.0  0
 XOC  CONST_21  N1   N2   C13  C14   180.00   0.0  0
 XOC  CONST_22  O2   C13  N2   N1      0.00   0.0  0
 XOC  CONST_23  HA   N2   C13  C14     0.00   0.0  0
 XOC  Var_01    C7   N1   C6   C1    -30.47  30.0  1
 XOC  Var_02    C7   C12  S1   C1    -35.32  30.0  1
 XOC  Var_03    C8   C7   N1   C6   -150.78  30.0  1
 XOC  Var_04    C18  C17  C16  C15    53.18  30.0  1
 XOC  Var_05    C18  C19  N3   C15   -60.04  30.0  1
 XOC  Var_06    C19  N3   C15  C16    60.09  30.0  1
 XOC  Var_07    C19  C18  C17  C16   -53.05  30.0  1
 XOC  Var_08    N3   C15  C16  C17   -56.69  30.0  1
 XOC  Var_09    N3   C19  C18  C17    56.50  30.0  1
 XOC  Var_10    C13  N2   N1   C6     79.12  30.0  2
 XOC  Var_11    C15  N3   C14  C13   159.81  30.0  3
 XOC  Var_12    N3   C14  C13  N2    158.82  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
 XOC  plan-1  C13  0.020
 XOC  plan-1  C14  0.020
 XOC  plan-1  N1   0.020
 XOC  plan-1  N2   0.020
 XOC  plan-1  O2   0.020
 XOC  plan-1  HA   0.020
 XOC  plan-2  C1   0.020
 XOC  plan-2  C2   0.020
 XOC  plan-2  C3   0.020
 XOC  plan-2  C4   0.020
 XOC  plan-2  C5   0.020
 XOC  plan-2  C6   0.020
 XOC  plan-2  N1   0.020
 XOC  plan-2  S1   0.020
 XOC  plan-2  H2   0.020
 XOC  plan-2  H3   0.020
 XOC  plan-2  H4   0.020
 XOC  plan-2  H5   0.020
 XOC  plan-3  C7   0.020
 XOC  plan-3  C8   0.020
 XOC  plan-3  C9   0.020
 XOC  plan-3  C10  0.020
 XOC  plan-3  C11  0.020
 XOC  plan-3  C12  0.020
 XOC  plan-3  N1   0.020
 XOC  plan-3  S1   0.020
 XOC  plan-3  H8   0.020
 XOC  plan-3  H9   0.020
 XOC  plan-3  H10  0.020
 XOC  plan-3  H11  0.020

