# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:15:33 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
#
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
 G3T  G3T  1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea  ligand  63  28  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G3T
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
 G3T  C10  C  CH1   0   0.010    4.2491  -0.3683   0.3486
 G3T  C13  C  CH2   0  -0.311    6.8994  -1.1465  -0.1103
 G3T  C15  C  CT    0   0.097    7.6985   1.1890   0.0616
 G3T  C17  C  CH3   0  -0.667    8.9961   0.6914   0.7068
 G3T  C20  C  CR16  0  -0.347   -0.2932  -1.5570   0.5472
 G3T  C21  C  CR16  0  -0.279   -1.6404  -1.4571   0.2528
 G3T  C24  C  C     0  -0.444   -8.1397  -0.3244  -0.7920
 G3T  C26  C  C     0  -0.430   -9.5910   1.1304   0.6718
 G3T  C28  C  C     0  -0.426   -7.0835   1.2836   0.8265
 G3T  C02  C  C     0   0.718   -4.5222  -0.4511  -0.0755
 G3T  C04  C  CR6   0   0.335   -2.1100  -0.4351  -0.5754
 G3T  C05  C  CR16  0  -0.318   -1.1860   0.4551  -1.1088
 G3T  C06  C  CR16  0  -0.373    0.1715   0.3468  -0.8338
 G3T  C07  C  CR6   0   0.373    0.6294  -0.6583   0.0112
 G3T  C09  C  CH2   0  -0.190    2.8949   0.0160  -0.2021
 G3T  C12  C  CH2   0  -0.183    5.8149  -2.0812   0.3875
 G3T  C16  C  CH3   0  -0.664    7.3417   2.5232   0.7258
 G3T  C18  C  CH3   0  -0.661    7.9492   1.4277  -1.4342
 G3T  C19  C  CH2   0  -0.290    5.3091   0.6086  -0.1465
 G3T  C23  C  CR16  0  -0.049   -6.9474  -0.0696   0.1262
 G3T  C25  C  C     0  -0.437   -9.4582  -0.2155  -0.0329
 G3T  C27  C  C     0  -0.439   -8.4005   1.3847   1.5893
 G3T  N14  N  NT    0  -0.437    6.6229   0.2115   0.3258
 G3T  N22  N  NH1   0  -0.687   -5.7209  -0.1690  -0.6409
 G3T  O01  O  O     0  -0.527   -4.3968  -0.8344   1.0795
 G3T  O08  O  O2    0  -0.478    1.9219  -0.8405   0.3585
 G3T  O11  O  O2    0  -0.488    4.5367  -1.6859  -0.0563
 G3T  H1   H  HCH1  0   0.213    4.2207  -0.3103   1.4488
 G3T  H2   H  HCH2  0   0.246    7.8427  -1.4959   0.3085
 G3T  H3   H  HCH2  0   0.198    6.9773  -1.2363  -1.2064
 G3T  H4   H  HCH3  0   0.232    9.7466   1.4819   0.6812
 G3T  H5   H  HCH3  0   0.229    8.8342   0.4127   1.7497
 G3T  H6   H  HCH3  0   0.230    9.4225  -0.1663   0.1863
 G3T  H7   H  HCR6  0   0.261    0.0546  -2.3545   1.1923
 G3T  H8   H  HCR6  0   0.264   -2.3191  -2.1882   0.6653
 G3T  H10  H  H     0   0.239   -8.0450  -1.3095  -1.2558
 G3T  H11  H  H     0   0.210   -9.6488   1.9288  -0.0767
 G3T  H12  H  H     0   0.229  -10.5242   1.1675   1.2394
 G3T  H13  H  H     0   0.233   -6.2392   1.4322   1.5043
 G3T  H14  H  H     0   0.210   -7.0330   2.0770   0.0716
 G3T  H15  H  HCR6  0   0.267   -1.5239   1.2587  -1.7529
 G3T  H16  H  HCR6  0   0.279    0.8438   1.0660  -1.2809
 G3T  H17  H  HCH2  0   0.230    2.6931   1.0617   0.0566
 G3T  H18  H  HCH2  0   0.226    2.8968  -0.0625  -1.2963
 G3T  H19  H  HCH2  0   0.236    5.9903  -3.0905   0.0120
 G3T  H20  H  HCH2  0   0.199    5.8445  -2.1194   1.4856
 G3T  H21  H  HCH3  0   0.230    6.5158   3.0375   0.2330
 G3T  H22  H  HCH3  0   0.228    7.0761   2.3787   1.7745
 G3T  H23  H  HCH3  0   0.231    8.1993   3.1947   0.6820
 G3T  H24  H  HCH3  0   0.228    8.7474   2.1597  -1.5706
 G3T  H25  H  HCH3  0   0.227    8.2564   0.5143  -1.9469
 G3T  H26  H  HCH3  0   0.227    7.0642   1.8162  -1.9412
 G3T  H27  H  HCH2  0   0.197    5.2500   0.6681  -1.2469
 G3T  H28  H  HCH2  0   0.249    5.0539   1.5938   0.2434
 G3T  H29  H  HCR6  0   0.234   -6.9272  -0.8547   0.8877
 G3T  H30  H  H     0   0.232  -10.2919  -0.3688  -0.7220
 G3T  H31  H  H     0   0.214   -9.5166  -1.0195   0.7089
 G3T  H32  H  H     0   0.231   -8.4830   2.3656   2.0633
 G3T  H33  H  H     0   0.213   -8.4066   0.6482   2.4013
 G3T  H36  H  HNH1  0   0.387   -5.7367   0.2435  -1.5609
 G3T  N03  N  NH1   0  -0.783   -3.4583  -0.3040  -0.9341
 G3T  H9   H  H     0   0.216   -8.1306   0.4123  -1.6054
 G3T  H34  H  HNH1  0   0.400   -3.6272   0.1925  -1.7956

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
 G3T  C25  C26  single    1.525  0.020  1.525
 G3T  C25  C24  single    1.525  0.020  1.525
 G3T  C26  C27  single    1.524  0.020  1.524
 G3T  C24  C23  single    1.526  0.020  1.526
 G3T  C27  C28  single    1.525  0.020  1.525
 G3T  C23  C28  single    1.530  0.020  1.530
 G3T  C23  N22  single    1.450  0.020  1.450
 G3T  O01  C02  double    1.223  0.020  1.223
 G3T  N22  C02  single    1.355  0.020  1.355
 G3T  C02  N03  single    1.375  0.020  1.375
 G3T  C21  C20  aromatic  1.383  0.020  1.383
 G3T  C21  C04  aromatic  1.397  0.020  1.397
 G3T  C20  C07  aromatic  1.395  0.020  1.395
 G3T  O11  C10  single    1.408  0.020  1.408
 G3T  O11  C12  single    1.410  0.020  1.410
 G3T  N03  C04  single    1.401  0.020  1.401
 G3T  C10  C09  single    1.512  0.020  1.512
 G3T  C10  C19  single    1.524  0.020  1.524
 G3T  C04  C05  aromatic  1.390  0.020  1.390
 G3T  C09  O08  single    1.412  0.020  1.412
 G3T  C12  C13  single    1.516  0.020  1.516
 G3T  C07  O08  single    1.351  0.020  1.351
 G3T  C07  C06  aromatic  1.391  0.020  1.391
 G3T  C13  N14  single    1.453  0.020  1.453
 G3T  C05  C06  aromatic  1.389  0.020  1.389
 G3T  C19  N14  single    1.452  0.020  1.452
 G3T  N14  C15  single    1.477  0.020  1.477
 G3T  C15  C18  single    1.535  0.020  1.535
 G3T  C15  C16  single    1.532  0.020  1.532
 G3T  C15  C17  single    1.532  0.020  1.532
 G3T  C10  H1   single    0.970  0.020  1.090
 G3T  C13  H2   single    0.970  0.020  1.090
 G3T  C13  H3   single    0.970  0.020  1.090
 G3T  C17  H4   single    0.970  0.020  1.090
 G3T  C17  H5   single    0.970  0.020  1.090
 G3T  C17  H6   single    0.970  0.020  1.090
 G3T  C20  H7   single    0.930  0.020  1.080
 G3T  C21  H8   single    0.930  0.020  1.080
 G3T  C24  H9   single    0.970  0.020  1.090
 G3T  C24  H10  single    0.970  0.020  1.090
 G3T  C26  H11  single    0.970  0.020  1.090
 G3T  C26  H12  single    0.970  0.020  1.090
 G3T  C28  H13  single    0.970  0.020  1.090
 G3T  C28  H14  single    0.970  0.020  1.090
 G3T  C05  H15  single    0.930  0.020  1.080
 G3T  C06  H16  single    0.930  0.020  1.080
 G3T  C09  H17  single    0.970  0.020  1.090
 G3T  C09  H18  single    0.970  0.020  1.090
 G3T  C12  H19  single    0.970  0.020  1.090
 G3T  C12  H20  single    0.970  0.020  1.090
 G3T  C16  H21  single    0.970  0.020  1.090
 G3T  C16  H22  single    0.970  0.020  1.090
 G3T  C16  H23  single    0.970  0.020  1.090
 G3T  C18  H24  single    0.970  0.020  1.090
 G3T  C18  H25  single    0.970  0.020  1.090
 G3T  C18  H26  single    0.970  0.020  1.090
 G3T  C19  H27  single    0.970  0.020  1.090
 G3T  C19  H28  single    0.970  0.020  1.090
 G3T  C23  H29  single    0.970  0.020  1.090
 G3T  C25  H30  single    0.970  0.020  1.090
 G3T  C25  H31  single    0.970  0.020  1.090
 G3T  C27  H32  single    0.970  0.020  1.090
 G3T  C27  H33  single    0.970  0.020  1.090
 G3T  N03  H34  single    0.860  0.020  1.020
 G3T  N22  H36  single    0.860  0.020  1.020

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
 G3T  H1   C10  O11  109.97  3.000
 G3T  H1   C10  C19  107.97  3.000
 G3T  O11  C10  C19  111.36  3.000
 G3T  H1   C10  C09  109.10  3.000
 G3T  C19  C10  C09  109.98  3.000
 G3T  O11  C10  C09  108.43  3.000
 G3T  H3   C13  H2   107.14  3.000
 G3T  H3   C13  N14  112.83  3.000
 G3T  H2   C13  N14  110.43  3.000
 G3T  H3   C13  C12  109.08  3.000
 G3T  H2   C13  C12  107.19  3.000
 G3T  N14  C13  C12  109.98  3.000
 G3T  N14  C15  C18  113.33  3.000
 G3T  C18  C15  C16  108.96  3.000
 G3T  N14  C15  C16  109.21  3.000
 G3T  C16  C15  C17  107.31  3.000
 G3T  C18  C15  C17  108.81  3.000
 G3T  N14  C15  C17  109.05  3.000
 G3T  H6   C17  H5   108.27  3.000
 G3T  H6   C17  H4   106.86  3.000
 G3T  H5   C17  H4   108.04  3.000
 G3T  H6   C17  C15  112.69  3.000
 G3T  H5   C17  C15  111.07  3.000
 G3T  H4   C17  C15  109.73  3.000
 G3T  H7   C20  C07  119.40  3.000
 G3T  H7   C20  C21  119.53  3.000
 G3T  C07  C20  C21  121.07  3.000
 G3T  H8   C21  C04  120.71  3.000
 G3T  H8   C21  C20  118.84  3.000
 G3T  C04  C21  C20  120.44  3.000
 G3T  H10  C24  H9   106.85  3.000
 G3T  H10  C24  C25  110.51  3.000
 G3T  H9   C24  C25  109.15  3.000
 G3T  H10  C24  C23  109.76  3.000
 G3T  H9   C24  C23  109.11  3.000
 G3T  C25  C24  C23  111.35  3.000
 G3T  H12  C26  H11  106.55  3.000
 G3T  H12  C26  C27  110.40  3.000
 G3T  H11  C26  C27  109.32  3.000
 G3T  H12  C26  C25  110.14  3.000
 G3T  H11  C26  C25  109.38  3.000
 G3T  C27  C26  C25  110.94  3.000
 G3T  H14  C28  H13  107.03  3.000
 G3T  H14  C28  C27  109.64  3.000
 G3T  H13  C28  C27  110.36  3.000
 G3T  H14  C28  C23  108.71  3.000
 G3T  H13  C28  C23  109.61  3.000
 G3T  C27  C28  C23  111.37  3.000
 G3T  O01  C02  N22  123.36  3.000
 G3T  N22  C02  N03  113.68  3.000
 G3T  O01  C02  N03  122.94  3.000
 G3T  N03  C04  C05  118.79  3.000
 G3T  C05  C04  C21  118.22  3.000
 G3T  N03  C04  C21  122.94  3.000
 G3T  H15  C05  C06  118.70  3.000
 G3T  H15  C05  C04  119.72  3.000
 G3T  C06  C05  C04  121.59  3.000
 G3T  H16  C06  C07  121.83  3.000
 G3T  H16  C06  C05  118.28  3.000
 G3T  C07  C06  C05  119.89  3.000
 G3T  O08  C07  C06  124.66  3.000
 G3T  C06  C07  C20  118.77  3.000
 G3T  O08  C07  C20  116.56  3.000
 G3T  H18  C09  H17  107.70  3.000
 G3T  H18  C09  O08  110.71  3.000
 G3T  H17  C09  O08  110.98  3.000
 G3T  H18  C09  C10  110.10  3.000
 G3T  H17  C09  C10  108.75  3.000
 G3T  O08  C09  C10  108.57  3.000
 G3T  H20  C12  H19  107.90  3.000
 G3T  H20  C12  O11  110.41  3.000
 G3T  H19  C12  O11  107.27  3.000
 G3T  H20  C12  C13  109.29  3.000
 G3T  H19  C12  C13  110.02  3.000
 G3T  O11  C12  C13  111.86  3.000
 G3T  H23  C16  H22  108.15  3.000
 G3T  H23  C16  H21  106.69  3.000
 G3T  H22  C16  H21  108.20  3.000
 G3T  H23  C16  C15  109.61  3.000
 G3T  H22  C16  C15  110.97  3.000
 G3T  H21  C16  C15  113.02  3.000
 G3T  H26  C18  H25  107.93  3.000
 G3T  H26  C18  H24  107.23  3.000
 G3T  H25  C18  H24  107.26  3.000
 G3T  H26  C18  C15  112.06  3.000
 G3T  H25  C18  C15  111.93  3.000
 G3T  H24  C18  C15  110.20  3.000
 G3T  H28  C19  H27  107.18  3.000
 G3T  H28  C19  N14  110.05  3.000
 G3T  H27  C19  N14  112.81  3.000
 G3T  H28  C19  C10  107.48  3.000
 G3T  H27  C19  C10  108.74  3.000
 G3T  N14  C19  C10  110.39  3.000
 G3T  H29  C23  N22  107.66  3.000
 G3T  H29  C23  C28  108.53  3.000
 G3T  N22  C23  C28  112.22  3.000
 G3T  H29  C23  C24  108.26  3.000
 G3T  N22  C23  C24  109.33  3.000
 G3T  C28  C23  C24  110.71  3.000
 G3T  H31  C25  H30  106.46  3.000
 G3T  H31  C25  C26  109.28  3.000
 G3T  H30  C25  C26  110.42  3.000
 G3T  H31  C25  C24  109.31  3.000
 G3T  H30  C25  C24  109.62  3.000
 G3T  C26  C25  C24  111.61  3.000
 G3T  H33  C27  H32  106.35  3.000
 G3T  H33  C27  C28  109.31  3.000
 G3T  H32  C27  C28  109.98  3.000
 G3T  H33  C27  C26  109.23  3.000
 G3T  H32  C27  C26  110.60  3.000
 G3T  C28  C27  C26  111.24  3.000
 G3T  C19  N14  C15  114.82  3.000
 G3T  C15  N14  C13  115.23  3.000
 G3T  C19  N14  C13  109.28  3.000
 G3T  H36  N22  C23  116.19  3.000
 G3T  H36  N22  C02  118.67  3.000
 G3T  C23  N22  C02  122.80  3.000
 G3T  C09  O08  C07  118.39  3.000
 G3T  C12  O11  C10  110.92  3.000
 G3T  H34  N03  C04  115.21  3.000
 G3T  H34  N03  C02  117.16  3.000
 G3T  C04  N03  C02  125.07  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
 G3T  CONST_01  C05  C04  C21  C20     0.00   0.0  0
 G3T  CONST_02  C05  C06  C07  C20     0.00   0.0  0
 G3T  CONST_03  C06  C07  C20  C21     0.00   0.0  0
 G3T  CONST_04  C06  C05  C04  C21     0.00   0.0  0
 G3T  CONST_05  C07  C20  C21  C04     0.00   0.0  0
 G3T  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 G3T  CONST_07  N03  C04  C21  C20   180.00   0.0  0
 G3T  CONST_08  O08  C07  C20  C21   180.00   0.0  0
 G3T  CONST_09  O08  C07  C06  C05   180.00   0.0  0
 G3T  CONST_10  N03  C04  C05  C06   180.00   0.0  0
 G3T  CONST_11  H16  C06  C07  C20   180.00   0.0  0
 G3T  CONST_12  H15  C05  C04  C21   180.00   0.0  0
 G3T  CONST_13  H7   C20  C21  C04   180.00   0.0  0
 G3T  CONST_14  H8   C21  C04  C05   180.00   0.0  0
 G3T  CONST_18  O01  C02  N03  C04     0.00   0.0  0
 G3T  CONST_19  O01  C02  N22  C23     0.00   0.0  0
 G3T  CONST_20  N22  C02  N03  C04   180.00   0.0  0
 G3T  CONST_21  N03  C02  N22  C23   180.00   0.0  0
 G3T  CONST_22  H36  N22  C02  O01   180.00   0.0  0
 G3T  Var_01    C13  C12  O11  C10   -57.21  30.0  1
 G3T  Var_02    C13  N14  C19  C10    56.81  30.0  1
 G3T  Var_03    C27  C26  C25  C24   -55.23  30.0  1
 G3T  Var_04    C23  C24  C25  C26    55.43  30.0  1
 G3T  Var_05    C23  C28  C27  C26   -55.98  30.0  1
 G3T  Var_06    C25  C26  C27  C28    55.41  30.0  1
 G3T  Var_07    C19  N14  C13  C12   -56.87  30.0  1
 G3T  Var_08    O11  C12  C13  N14    57.60  30.0  1
 G3T  Var_09    C18  C15  N14  C13    65.31  30.0  3
 G3T  Var_10    H17  C09  O08  C07    59.70  30.0  1
 G3T  Var_11    H24  C18  C15  N14   179.71  30.0  3
 G3T  Var_12    H21  C16  C15  N14   -70.70  30.0  3
 G3T  Var_13    H4   C17  C15  N14  -169.54  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G3T  chir_01  C10  O11  C09  C19  positiv
 G3T  chir_02  C23  C24  C28  N22  positiv

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
 G3T  plan-1  C20  0.020
 G3T  plan-1  C21  0.020
 G3T  plan-1  C04  0.020
 G3T  plan-1  C05  0.020
 G3T  plan-1  C06  0.020
 G3T  plan-1  C07  0.020
 G3T  plan-1  O08  0.020
 G3T  plan-1  H7   0.020
 G3T  plan-1  H8   0.020
 G3T  plan-1  H15  0.020
 G3T  plan-1  H16  0.020
 G3T  plan-1  N03  0.020
 G3T  plan-2  C02  0.020
 G3T  plan-2  C04  0.020
 G3T  plan-2  C23  0.020
 G3T  plan-2  N22  0.020
 G3T  plan-2  O01  0.020
 G3T  plan-2  H36  0.020
 G3T  plan-2  N03  0.020
 G3T  plan-2  H34  0.020

