# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 01:25:28 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC3)c(Cl)cc2Cl
#
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
 C0P  C0P  4-chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine  ligand  42  25  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0P
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
 C0P  N1    N   NH2   0  -0.821   5.9300  -0.1879  -1.6434
 C0P  C2    C   CR6   0   0.566   4.9011   0.3322  -0.9694
 C0P  N3    N   N     0  -0.442   5.0412   1.5856  -0.5062
 C0P  C4    C   CR6   0   0.212   4.0206   2.0721   0.1439
 C0P  CL5   CL  CL    0  -0.093   4.1883   3.6848   0.7469
 C0P  C6    C   CR16  0  -0.338   2.8393   1.3905   0.3802
 C0P  C7    C   CR6   0   0.250   2.8050   0.1015  -0.1399
 C0P  N8    N   N     0  -0.452   3.8143  -0.4286  -0.8084
 C0P  C9    C   CR6   0   0.170   1.5891  -0.7261   0.0292
 C0P  C10   C   CR16  0  -0.450   0.3743  -0.2105  -0.4173
 C0P  C11   C   CR6   0   0.503  -0.8091  -0.9326  -0.3090
 C0P  O12   O   O2    0  -0.440  -2.0027  -0.5125  -0.7263
 C0P  C13   C   CH2   0  -0.225  -2.1152   0.7953  -1.2702
 C0P  C14   C   CH2   0  -0.292  -3.5569   1.0277  -1.6612
 C0P  N15   N   NT    0  -0.409  -4.4907   0.8988  -0.5660
 C0P  C17   C   CH2   0  -0.302  -5.8601   0.8370  -1.0401
 C0P  C18   C   CH2   0  -0.188  -6.8066   0.6242   0.1254
 C0P  O19   O   O2    0  -0.485  -6.6729   1.6425   1.0926
 C0P  C20   C   CH2   0  -0.184  -5.3444   1.7136   1.5601
 C0P  C21   C   CH2   0  -0.310  -4.3607   1.9462   0.4286
 C0P  C22   C   CR6   0  -0.182  -0.7498  -2.2006   0.2793
 C0P  CL23  CL  CL    0  -0.090  -2.2005  -3.1180   0.4332
 C0P  C24   C   CR16  0  -0.140   0.4415  -2.7216   0.7416
 C0P  C25   C   CR6   0  -0.150   1.6106  -1.9864   0.6122
 C0P  CL26  CL  CL    0  -0.117   3.0682  -2.6556   1.2576
 C0P  H11N  H   HNH2  0   0.407   6.7604   0.3522  -1.8098
 C0P  H12N  H   HNH2  0   0.407   5.8696  -1.1147  -2.0262
 C0P  H6    H   HCR6  0   0.296   2.0183   1.8183   0.9339
 C0P  H10   H   HCR6  0   0.303   0.3746   0.7698  -0.8752
 C0P  H131  H   HCH2  0   0.238  -1.7666   1.5356  -0.5431
 C0P  H132  H   HCH2  0   0.251  -1.4909   0.8962  -2.1640
 C0P  H141  H   HCH2  0   0.210  -3.5997   2.0204  -2.1415
 C0P  H142  H   HCH2  0   0.247  -3.8297   0.3014  -2.4314
 C0P  H171  H   HCH2  0   0.195  -6.1519   1.7528  -1.5832
 C0P  H172  H   HCH2  0   0.242  -5.9658   0.0020  -1.7375
 C0P  H211  H   HCH2  0   0.243  -3.3543   1.9443   0.8528
 C0P  H212  H   HCH2  0   0.196  -4.5239   2.9475  -0.0091
 C0P  H181  H   HCH2  0   0.235  -7.8400   0.6380  -0.2247
 C0P  H182  H   HCH2  0   0.199  -6.6132  -0.3601   0.5744
 C0P  H201  H   HCH2  0   0.236  -5.2918   2.5357   2.2748
 C0P  H202  H   HCH2  0   0.200  -5.0727   0.7877   2.0866
 C0P  H24   H   HCR6  0   0.304   0.4584  -3.6966   1.2086

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
 C0P  N1   C2    single    1.335  0.020  1.335
 C0P  C2   N3    aromatic  1.344  0.020  1.344
 C0P  C2   N8    aromatic  1.336  0.020  1.336
 C0P  N3   C4    aromatic  1.304  0.020  1.304
 C0P  C4   CL5   single    1.730  0.020  1.730
 C0P  C4   C6    aromatic  1.384  0.020  1.384
 C0P  C6   C7    aromatic  1.390  0.020  1.390
 C0P  C7   N8    aromatic  1.322  0.020  1.322
 C0P  C7   C9    single    1.480  0.020  1.480
 C0P  C9   C10   aromatic  1.393  0.020  1.393
 C0P  C9   C25   aromatic  1.389  0.020  1.389
 C0P  C10  C11   aromatic  1.391  0.020  1.391
 C0P  C11  O12   single    1.332  0.020  1.332
 C0P  C11  C22   aromatic  1.399  0.020  1.399
 C0P  O12  C13   single    1.421  0.020  1.421
 C0P  C13  C14   single    1.512  0.020  1.512
 C0P  C14  N15   single    1.445  0.020  1.445
 C0P  N15  C17   single    1.450  0.020  1.450
 C0P  N15  C21   single    1.450  0.020  1.450
 C0P  C17  C18   single    1.516  0.020  1.516
 C0P  C18  O19   single    1.411  0.020  1.411
 C0P  O19  C20   single    1.410  0.020  1.410
 C0P  C20  C21   single    1.517  0.020  1.517
 C0P  C22  CL23  single    1.723  0.020  1.723
 C0P  C22  C24   aromatic  1.380  0.020  1.380
 C0P  C24  C25   aromatic  1.387  0.020  1.387
 C0P  C25  CL26  single    1.729  0.020  1.729
 C0P  N1   H11N  single    0.860  0.020  1.020
 C0P  N1   H12N  single    0.860  0.020  1.020
 C0P  C6   H6    single    0.930  0.020  1.080
 C0P  C10  H10   single    0.930  0.020  1.080
 C0P  C13  H131  single    0.970  0.020  1.090
 C0P  C13  H132  single    0.970  0.020  1.090
 C0P  C14  H141  single    0.970  0.020  1.090
 C0P  C14  H142  single    0.970  0.020  1.090
 C0P  C17  H171  single    0.970  0.020  1.090
 C0P  C17  H172  single    0.970  0.020  1.090
 C0P  C21  H211  single    0.970  0.020  1.090
 C0P  C21  H212  single    0.970  0.020  1.090
 C0P  C18  H181  single    0.970  0.020  1.090
 C0P  C18  H182  single    0.970  0.020  1.090
 C0P  C20  H201  single    0.970  0.020  1.090
 C0P  C20  H202  single    0.970  0.020  1.090
 C0P  C24  H24   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
 C0P  H12N  N1   H11N  118.86  3.000
 C0P  H12N  N1   C2    120.35  3.000
 C0P  H11N  N1   C2    120.74  3.000
 C0P  N8    C2   N3    125.06  3.000
 C0P  N8    C2   N1    117.75  3.000
 C0P  N3    C2   N1    117.19  3.000
 C0P  C4    N3   C2    115.99  3.000
 C0P  C6    C4   CL5   118.83  3.000
 C0P  C6    C4   N3    124.70  3.000
 C0P  CL5   C4   N3    116.47  3.000
 C0P  H6    C6   C7    122.74  3.000
 C0P  H6    C6   C4    122.82  3.000
 C0P  C7    C6   C4    114.44  3.000
 C0P  C9    C7   N8    117.44  3.000
 C0P  C9    C7   C6    119.72  3.000
 C0P  N8    C7   C6    122.83  3.000
 C0P  C7    N8   C2    116.98  3.000
 C0P  C25   C9   C10   118.94  3.000
 C0P  C25   C9   C7    122.85  3.000
 C0P  C10   C9   C7    118.21  3.000
 C0P  H10   C10  C11   120.24  3.000
 C0P  H10   C10  C9    118.08  3.000
 C0P  C11   C10  C9    121.66  3.000
 C0P  C22   C11  O12   117.09  3.000
 C0P  C22   C11  C10   117.86  3.000
 C0P  O12   C11  C10   125.05  3.000
 C0P  C13   O12  C11   118.75  3.000
 C0P  H132  C13  H131  107.36  3.000
 C0P  H132  C13  C14   108.57  3.000
 C0P  H131  C13  C14   111.81  3.000
 C0P  H132  C13  O12   110.62  3.000
 C0P  H131  C13  O12   110.06  3.000
 C0P  C14   C13  O12   108.42  3.000
 C0P  H142  C14  H141  106.34  3.000
 C0P  H142  C14  N15   108.27  3.000
 C0P  H141  C14  N15   112.64  3.000
 C0P  H142  C14  C13   108.55  3.000
 C0P  H141  C14  C13   106.73  3.000
 C0P  N15   C14  C13   113.99  3.000
 C0P  C21   N15  C17   109.85  3.000
 C0P  C21   N15  C14   113.42  3.000
 C0P  C17   N15  C14   111.48  3.000
 C0P  H172  C17  H171  107.11  3.000
 C0P  H172  C17  C18   108.84  3.000
 C0P  H171  C17  C18   109.24  3.000
 C0P  H172  C17  N15   109.42  3.000
 C0P  H171  C17  N15   112.02  3.000
 C0P  C18   C17  N15   110.12  3.000
 C0P  H182  C18  H181  108.00  3.000
 C0P  H182  C18  O19   110.46  3.000
 C0P  H181  C18  O19   107.49  3.000
 C0P  H182  C18  C17   109.26  3.000
 C0P  H181  C18  C17   110.04  3.000
 C0P  O19   C18  C17   111.50  3.000
 C0P  C20   O19  C18   110.67  3.000
 C0P  H202  C20  H201  108.01  3.000
 C0P  H202  C20  C21   109.04  3.000
 C0P  H201  C20  C21   109.99  3.000
 C0P  H202  C20  O19   110.44  3.000
 C0P  H201  C20  O19   107.50  3.000
 C0P  C21   C20  O19   111.79  3.000
 C0P  H212  C21  H211  106.95  3.000
 C0P  H212  C21  C20   109.79  3.000
 C0P  H211  C21  C20   107.91  3.000
 C0P  H212  C21  N15   111.69  3.000
 C0P  H211  C21  N15   110.35  3.000
 C0P  C20   C21  N15   110.04  3.000
 C0P  C24   C22  CL23  119.72  3.000
 C0P  C24   C22  C11   121.31  3.000
 C0P  CL23  C22  C11   118.97  3.000
 C0P  H24   C24  C25   120.33  3.000
 C0P  H24   C24  C22   119.91  3.000
 C0P  C25   C24  C22   119.75  3.000
 C0P  CL26  C25  C24   118.07  3.000
 C0P  CL26  C25  C9    121.41  3.000
 C0P  C24   C25  C9    120.47  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
 C0P  CONST_01  C6    C4   N3   C2       0.00   0.0  0
 C0P  CONST_02  C6    C7   N8   C2       0.00   0.0  0
 C0P  CONST_03  C9    C7   N8   C2     180.00   0.0  0
 C0P  CONST_04  C7    N8   C2   N3       0.00   0.0  0
 C0P  CONST_05  C7    C6   C4   N3       0.00   0.0  0
 C0P  CONST_06  N8    C2   N3   C4       0.00   0.0  0
 C0P  CONST_07  N8    C7   C6   C4       0.00   0.0  0
 C0P  CONST_08  C9    C7   C6   C4     180.00   0.0  0
 C0P  CONST_11  C11   C10  C9   C7     180.00   0.0  0
 C0P  CONST_12  C24   C25  C9   C7     180.00   0.0  0
 C0P  CONST_15  C22   C11  C10  C9       0.00   0.0  0
 C0P  CONST_16  C22   C24  C25  C9       0.00   0.0  0
 C0P  CONST_17  C24   C25  C9   C10      0.00   0.0  0
 C0P  CONST_18  C24   C22  C11  C10      0.00   0.0  0
 C0P  CONST_19  C25   C9   C10  C11      0.00   0.0  0
 C0P  CONST_20  C25   C24  C22  C11      0.00   0.0  0
 C0P  CONST_21  C4    N3   C2   N1     180.00   0.0  0
 C0P  CONST_22  C7    N8   C2   N1     180.00   0.0  0
 C0P  CONST_23  CL5   C4   N3   C2     180.00   0.0  0
 C0P  CONST_24  C7    C6   C4   CL5    180.00   0.0  0
 C0P  CONST_25  CL26  C25  C9   C7       0.00   0.0  0
 C0P  CONST_26  O12   C11  C10  C9     180.00   0.0  0
 C0P  CONST_27  CL26  C25  C9   C10    180.00   0.0  0
 C0P  CONST_28  CL23  C22  C11  C10    180.00   0.0  0
 C0P  CONST_29  C24   C22  C11  O12    180.00   0.0  0
 C0P  CONST_30  CL26  C25  C24  C22    180.00   0.0  0
 C0P  CONST_31  C25   C24  C22  CL23   180.00   0.0  0
 C0P  CONST_32  H6    C6   C4   N3     180.00   0.0  0
 C0P  CONST_33  H10   C10  C9   C7       0.00   0.0  0
 C0P  CONST_34  H24   C24  C25  C9     180.00   0.0  0
 C0P  CONST_35  H11N  N1   C2   N3       0.00   0.0  0
 C0P  CONST_36  H12N  N1   C2   N3     180.00   0.0  0
 C0P  Var_01    O19   C18  C17  N15     57.42  30.0  1
 C0P  Var_02    O19   C20  C21  N15    -56.97  30.0  1
 C0P  Var_03    C20   C21  N15  C17     56.23  30.0  1
 C0P  Var_04    C21   N15  C17  C18    -56.56  30.0  1
 C0P  Var_05    C21   C20  O19  C18     57.23  30.0  1
 C0P  Var_06    C22   C11  O12  C13    177.01  30.0  2
 C0P  Var_07    C17   N15  C14  C13   -167.33  30.0  3
 C0P  Var_08    C14   C13  O12  C11   -179.87  30.0  3
 C0P  Var_09    N15   C14  C13  O12     58.76  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
 C0P  plan-1  N1    0.020
 C0P  plan-1  C2    0.020
 C0P  plan-1  N3    0.020
 C0P  plan-1  C4    0.020
 C0P  plan-1  CL5   0.020
 C0P  plan-1  C6    0.020
 C0P  plan-1  C7    0.020
 C0P  plan-1  N8    0.020
 C0P  plan-1  C9    0.020
 C0P  plan-1  H6    0.020
 C0P  plan-2  C7    0.020
 C0P  plan-2  C9    0.020
 C0P  plan-2  C10   0.020
 C0P  plan-2  C11   0.020
 C0P  plan-2  O12   0.020
 C0P  plan-2  C22   0.020
 C0P  plan-2  CL23  0.020
 C0P  plan-2  C24   0.020
 C0P  plan-2  C25   0.020
 C0P  plan-2  CL26  0.020
 C0P  plan-2  H10   0.020
 C0P  plan-2  H24   0.020
 C0P  plan-3  N1    0.020
 C0P  plan-3  C2    0.020
 C0P  plan-3  H11N  0.020
 C0P  plan-3  H12N  0.020

