# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 00:37:12 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c(C)nc(N)nc1N2CCOCC2
#
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
 95F  95F  5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine  ligand  34  16  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_95F
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
 95F  C2   C  CR6   0   0.516   2.0644   -9.2832  -15.4559
 95F  C4   C  CR6   0   0.478   0.2512   -8.0817  -16.1369
 95F  C5   C  CR6   0  -0.033   0.9678   -7.6182  -17.2666
 95F  C6   C  CR6   0   0.231   2.2735   -8.0963  -17.3709
 95F  CAH  C  CH2   0  -0.362  -2.1002   -7.7615  -16.8299
 95F  CAI  C  CH2   0  -0.172  -2.8696   -9.0630  -16.6496
 95F  OAO  O  O2    0  -0.485  -3.3717   -9.2048  -15.3405
 95F  CAN  C  CH2   0  -0.184  -2.3330   -9.1506  -14.3828
 95F  CAM  C  CH2   0  -0.341  -1.5524   -7.8535  -14.5037
 95F  NAG  N  NT    0  -0.492  -1.0286   -7.6590  -15.8484
 95F  N3   N  N     0  -0.501   0.8154   -8.8890  -15.2433
 95F  NAP  N  NH2   0  -0.827   2.6001  -10.1504  -14.5589
 95F  N1   N  N     0  -0.496   2.8203   -8.9377  -16.4929
 95F  CAA  C  CH3   0  -0.751   3.1853   -7.6474  -18.4745
 95F  CAB  C  CH2   0  -0.557   0.4580   -6.5629  -18.2150
 95F  CAC  C  CH3   0  -0.666   0.0384   -7.0630  -19.5991
 95F  H2   H  HCH2  0   0.248  -2.7736   -6.9073  -16.7137
 95F  H3   H  HCH2  0   0.241  -3.7225   -9.0840  -17.3309
 95F  H4   H  HCH2  0   0.203  -2.2136   -9.9076  -16.9074
 95F  H5   H  HCH2  0   0.235  -2.7970   -9.2219  -13.3975
 95F  H6   H  HCH2  0   0.209  -1.6507  -10.0024  -14.5027
 95F  H7   H  HCH2  0   0.259  -0.7438   -7.8320  -13.7775
 95F  H8   H  HCH2  0   0.247  -2.2167   -7.0101  -14.2881
 95F  H9   H  HNH2  0   0.386   3.5998  -10.2597  -14.5651
 95F  H10  H  HNH2  0   0.386   2.1593  -10.2185  -13.6575
 95F  H11  H  HCH3  0   0.256   4.1893   -8.0307  -18.3085
 95F  H12  H  HCH3  0   0.255   2.8457   -7.9986  -19.4490
 95F  H13  H  HCH3  0   0.249   3.2401   -6.5589  -18.5323
 95F  H14  H  HCH2  0   0.251   1.2375   -5.8084  -18.3505
 95F  H15  H  HCH2  0   0.260  -0.3710   -6.0239  -17.7537
 95F  H16  H  HCH3  0   0.234  -0.3543   -6.2409  -20.1984
 95F  H17  H  HCH3  0   0.234   0.8761   -7.4954  -20.1449
 95F  H18  H  HCH3  0   0.227  -0.7342   -7.8305  -19.5454
 95F  H1   H  HCH2  0   0.264  -1.7124   -7.7335  -17.8424

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
 95F  CAC  CAB  single    1.530  0.020  1.530
 95F  CAA  C6   single    1.500  0.020  1.500
 95F  CAB  C5   single    1.508  0.020  1.508
 95F  C6   C5   aromatic  1.394  0.020  1.394
 95F  C6   N1   aromatic  1.333  0.020  1.333
 95F  C5   C4   aromatic  1.416  0.020  1.416
 95F  CAH  CAI  single    1.523  0.020  1.523
 95F  CAH  NAG  single    1.457  0.020  1.457
 95F  CAI  OAO  single    1.409  0.020  1.409
 95F  N1   C2   aromatic  1.329  0.020  1.329
 95F  C4   NAG  single    1.378  0.020  1.378
 95F  C4   N3   aromatic  1.330  0.020  1.330
 95F  NAG  CAM  single    1.456  0.020  1.456
 95F  C2   N3   aromatic  1.327  0.020  1.327
 95F  C2   NAP  single    1.358  0.020  1.358
 95F  OAO  CAN  single    1.414  0.020  1.414
 95F  CAM  CAN  single    1.519  0.020  1.519
 95F  CAH  H1   single    0.970  0.020  1.090
 95F  CAH  H2   single    0.970  0.020  1.090
 95F  CAI  H3   single    0.970  0.020  1.090
 95F  CAI  H4   single    0.970  0.020  1.090
 95F  CAN  H5   single    0.970  0.020  1.090
 95F  CAN  H6   single    0.970  0.020  1.090
 95F  CAM  H7   single    0.970  0.020  1.090
 95F  CAM  H8   single    0.970  0.020  1.090
 95F  NAP  H9   single    0.890  0.020  1.040
 95F  NAP  H10  single    0.890  0.020  1.040
 95F  CAA  H11  single    0.970  0.020  1.090
 95F  CAA  H12  single    0.970  0.020  1.090
 95F  CAA  H13  single    0.970  0.020  1.090
 95F  CAB  H14  single    0.970  0.020  1.090
 95F  CAB  H15  single    0.970  0.020  1.090
 95F  CAC  H16  single    0.970  0.020  1.090
 95F  CAC  H17  single    0.970  0.020  1.090
 95F  CAC  H18  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
 95F  N1   C2   NAP  117.20  3.000
 95F  NAP  C2   N3   117.08  3.000
 95F  N1   C2   N3   125.68  3.000
 95F  N3   C4   NAG  116.07  3.000
 95F  N3   C4   C5   121.34  3.000
 95F  NAG  C4   C5   122.45  3.000
 95F  CAB  C5   C6   120.63  3.000
 95F  C6   C5   C4   114.92  3.000
 95F  CAB  C5   C4   124.05  3.000
 95F  CAA  C6   N1   115.09  3.000
 95F  N1   C6   C5   123.44  3.000
 95F  CAA  C6   C5   121.43  3.000
 95F  H2   CAH  H1   107.40  3.000
 95F  H2   CAH  NAG  109.04  3.000
 95F  H1   CAH  NAG  111.35  3.000
 95F  H2   CAH  CAI  110.11  3.000
 95F  H1   CAH  CAI  108.26  3.000
 95F  NAG  CAH  CAI  110.62  3.000
 95F  H4   CAI  H3   107.75  3.000
 95F  H4   CAI  OAO  110.67  3.000
 95F  H3   CAI  OAO  107.42  3.000
 95F  H4   CAI  CAH  109.10  3.000
 95F  H3   CAI  CAH  109.71  3.000
 95F  OAO  CAI  CAH  112.09  3.000
 95F  CAN  OAO  CAI  111.32  3.000
 95F  H6   CAN  H5   108.18  3.000
 95F  H6   CAN  CAM  109.55  3.000
 95F  H5   CAN  CAM  110.25  3.000
 95F  H6   CAN  OAO  110.66  3.000
 95F  H5   CAN  OAO  107.26  3.000
 95F  CAM  CAN  OAO  110.88  3.000
 95F  H8   CAM  H7   107.73  3.000
 95F  H8   CAM  NAG  107.29  3.000
 95F  H7   CAM  NAG  110.29  3.000
 95F  H8   CAM  CAN  109.29  3.000
 95F  H7   CAM  CAN  110.24  3.000
 95F  NAG  CAM  CAN  111.87  3.000
 95F  CAM  NAG  CAH  110.37  3.000
 95F  CAM  NAG  C4   119.10  3.000
 95F  CAH  NAG  C4   121.36  3.000
 95F  C4   N3   C2   118.17  3.000
 95F  H10  NAP  H9   115.71  3.000
 95F  H10  NAP  C2   117.54  3.000
 95F  H9   NAP  C2   117.23  3.000
 95F  C6   N1   C2   116.40  3.000
 95F  H13  CAA  H12  106.83  3.000
 95F  H13  CAA  H11  108.25  3.000
 95F  H12  CAA  H11  108.09  3.000
 95F  H13  CAA  C6   111.59  3.000
 95F  H12  CAA  C6   111.83  3.000
 95F  H11  CAA  C6   110.08  3.000
 95F  H15  CAB  H14  104.66  3.000
 95F  H15  CAB  CAC  109.60  3.000
 95F  H14  CAB  CAC  108.00  3.000
 95F  H15  CAB  C5   109.68  3.000
 95F  H14  CAB  C5   108.66  3.000
 95F  CAC  CAB  C5   115.65  3.000
 95F  H18  CAC  H17  106.87  3.000
 95F  H18  CAC  H16  107.61  3.000
 95F  H17  CAC  H16  107.51  3.000
 95F  H18  CAC  CAB  112.32  3.000
 95F  H17  CAC  CAB  111.84  3.000
 95F  H16  CAC  CAB  110.45  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
 95F  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 95F  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 95F  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 95F  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 95F  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 95F  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 95F  CONST_07  NAG  C4   N3   C2    180.00   0.0  0
 95F  CONST_08  NAG  C4   C5   C6    180.00   0.0  0
 95F  CONST_09  CAA  C6   N1   C2    180.00   0.0  0
 95F  CONST_10  CAA  C6   C5   C4    180.00   0.0  0
 95F  CONST_11  NAP  C2   N3   C4    180.00   0.0  0
 95F  CONST_12  NAP  C2   N1   C6    180.00   0.0  0
 95F  CONST_13  CAB  C5   C4   NAG     0.00   0.0  0
 95F  CONST_14  CAB  C5   C4   N3    180.00   0.0  0
 95F  CONST_15  CAB  C5   C6   N1    180.00   0.0  0
 95F  Var_01    CAI  CAH  NAG  C4     93.48  30.0  1
 95F  Var_02    CAN  CAM  NAG  C4    -93.59  30.0  1
 95F  Var_03    CAH  NAG  C4   C5     54.21  30.0  2
 95F  Var_04    CAM  CAN  OAO  CAI    57.11  30.0  1
 95F  Var_05    NAG  CAH  CAI  OAO    55.67  30.0  1
 95F  Var_06    NAG  CAM  CAN  OAO   -55.68  30.0  1
 95F  Var_07    H3   CAI  OAO  CAN  -178.35  30.0  1
 95F  Var_08    CAC  CAB  C5   C4   -108.22  30.0  1
 95F  Var_09    H11  CAA  C6   C5    172.74  30.0  2
 95F  Var_10    H16  CAC  CAB  C5    177.60  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
 95F  plan-1  C2   0.020
 95F  plan-1  C4   0.020
 95F  plan-1  C5   0.020
 95F  plan-1  C6   0.020
 95F  plan-1  NAG  0.020
 95F  plan-1  N3   0.020
 95F  plan-1  NAP  0.020
 95F  plan-1  N1   0.020
 95F  plan-1  CAA  0.020
 95F  plan-1  CAB  0.020
 95F  plan-2  C2   0.020
 95F  plan-2  NAP  0.020
 95F  plan-2  H9   0.020
 95F  plan-2  H10  0.020

