# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 17:33:30 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)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
 CMZ  CMZ  (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol  ligand  42  19  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CMZ
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
 CMZ  C1    C  CH3   0  -0.723   7.2496   1.7265  -2.2103
 CMZ  C2    C  CR6   0   0.089   6.4963   1.3923  -0.9552
 CMZ  C3    C  CR16  0  -0.300   6.7630   2.0500   0.2424
 CMZ  C4    C  CR16  0  -0.288   6.0474   1.7486   1.3926
 CMZ  C5    C  CR6   0  -0.007   5.0392   0.7885   1.3977
 CMZ  C6    C  CH3   0  -0.725   4.2797   0.4509   2.6465
 CMZ  C7    C  CR6   0   0.345   4.7816   0.1286   0.1954
 CMZ  O8    O  O2    0  -0.507   3.8275  -0.8474   0.1678
 CMZ  C9    C  CH2   0  -0.175   2.5690  -0.4395  -0.3555
 CMZ  C10   C  CH1   0  -0.025   1.6177  -1.6187  -0.2955
 CMZ  O11   O  OH1   0  -0.667   2.0284  -2.6762  -1.1362
 CMZ  C12   C  CH2   0  -0.295   1.3951  -2.1311   1.1306
 CMZ  N13   N  NT    0  -0.423   0.9418  -1.1042   2.0422
 CMZ  C14   C  CH2   0  -0.308  -0.4353  -0.7059   1.8177
 CMZ  C15   C  CH2   0  -0.183  -0.8078   0.4214   2.7611
 CMZ  O16   O  O2    0  -0.486  -0.6151   0.0589   4.1100
 CMZ  C17   C  CH2   0  -0.189   0.7181  -0.3398   4.3399
 CMZ  C18   C  CH2   0  -0.305   1.1251  -1.4827   3.4298
 CMZ  C19   C  CR16  0  -0.372   5.4935   0.4268  -0.9593
 CMZ  H11   H  HCH3  0   0.243   7.2507   0.8932  -2.9119
 CMZ  H12   H  HCH3  0   0.247   6.8002   2.5807  -2.7214
 CMZ  H13   H  HCH3  0   0.243   8.2859   1.9889  -1.9975
 CMZ  H3    H  HCR6  0   0.244   7.5412   2.8030   0.2812
 CMZ  H4    H  HCR6  0   0.246   6.2770   2.2746   2.3122
 CMZ  H61   H  HCH3  0   0.239   4.5580   1.1213   3.4590
 CMZ  H62   H  HCH3  0   0.252   3.2001   0.5222   2.5049
 CMZ  H63   H  HCH3  0   0.239   4.4850  -0.5698   2.9756
 CMZ  H91   H  HCH2  0   0.225   2.1606   0.3950   0.2223
 CMZ  H92   H  HCH2  0   0.231   2.6784  -0.1075  -1.3946
 CMZ  H10   H  HCH1  0   0.240   0.6699  -1.2676  -0.7134
 CMZ  HO11  H  HOH1  0   0.443   2.8993  -2.9713  -0.8492
 CMZ  H121  H  HCH2  0   0.210   0.6973  -2.9848   1.0891
 CMZ  H122  H  HCH2  0   0.234   2.3437  -2.5223   1.5093
 CMZ  H141  H  HCH2  0   0.199  -1.1306  -1.5528   1.9536
 CMZ  H142  H  HCH2  0   0.243  -0.5665  -0.3502   0.7937
 CMZ  H151  H  HCH2  0   0.200  -0.2113   1.3102   2.5099
 CMZ  H152  H  HCH2  0   0.235  -1.8611   0.6792   2.6400
 CMZ  H171  H  HCH2  0   0.236   0.7912  -0.6476   5.3842
 CMZ  H172  H  HCH2  0   0.200   1.4040   0.5067   4.1896
 CMZ  H181  H  HCH2  0   0.241   2.1790  -1.7138   3.6043
 CMZ  H182  H  HCH2  0   0.204   0.5472  -2.3859   3.6934
 CMZ  H19   H  HCR6  0   0.250   5.2685  -0.1169  -1.8708

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
 CMZ  O11  C10   single    1.412  0.020  1.412
 CMZ  C1   C2    single    1.501  0.020  1.501
 CMZ  C9   C10   single    1.516  0.020  1.516
 CMZ  C9   O8    single    1.423  0.020  1.423
 CMZ  C10  C12   single    1.532  0.020  1.532
 CMZ  N13  C12   single    1.446  0.020  1.446
 CMZ  N13  C14   single    1.451  0.020  1.451
 CMZ  N13  C18   single    1.450  0.020  1.450
 CMZ  C15  C14   single    1.516  0.020  1.516
 CMZ  C15  O16   single    1.410  0.020  1.410
 CMZ  C19  C2    aromatic  1.392  0.020  1.392
 CMZ  C19  C7    aromatic  1.389  0.020  1.389
 CMZ  C17  C18   single    1.517  0.020  1.517
 CMZ  C17  O16   single    1.410  0.020  1.410
 CMZ  C2   C3    aromatic  1.392  0.020  1.392
 CMZ  O8   C7    single    1.365  0.020  1.365
 CMZ  C7   C5    aromatic  1.395  0.020  1.395
 CMZ  C3   C4    aromatic  1.388  0.020  1.388
 CMZ  C5   C4    aromatic  1.392  0.020  1.392
 CMZ  C5   C6    single    1.500  0.020  1.500
 CMZ  C1   H11   single    0.970  0.020  1.090
 CMZ  C1   H12   single    0.970  0.020  1.090
 CMZ  C1   H13   single    0.970  0.020  1.090
 CMZ  C3   H3    single    0.930  0.020  1.080
 CMZ  C4   H4    single    0.930  0.020  1.080
 CMZ  C6   H61   single    0.970  0.020  1.090
 CMZ  C6   H62   single    0.970  0.020  1.090
 CMZ  C6   H63   single    0.970  0.020  1.090
 CMZ  C9   H91   single    0.970  0.020  1.090
 CMZ  C9   H92   single    0.970  0.020  1.090
 CMZ  C10  H10   single    0.970  0.020  1.090
 CMZ  O11  HO11  single    0.850  0.020  0.980
 CMZ  C12  H121  single    0.970  0.020  1.090
 CMZ  C12  H122  single    0.970  0.020  1.090
 CMZ  C14  H141  single    0.970  0.020  1.090
 CMZ  C14  H142  single    0.970  0.020  1.090
 CMZ  C15  H151  single    0.970  0.020  1.090
 CMZ  C15  H152  single    0.970  0.020  1.090
 CMZ  C17  H171  single    0.970  0.020  1.090
 CMZ  C17  H172  single    0.970  0.020  1.090
 CMZ  C18  H181  single    0.970  0.020  1.090
 CMZ  C18  H182  single    0.970  0.020  1.090
 CMZ  C19  H19   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
 CMZ  H13   C1   H12   107.12  3.000
 CMZ  H13   C1   H11   107.99  3.000
 CMZ  H12   C1   H11   107.29  3.000
 CMZ  H13   C1   C2    111.56  3.000
 CMZ  H12   C1   C2    111.03  3.000
 CMZ  H11   C1   C2    111.63  3.000
 CMZ  C19   C2   C3    117.92  3.000
 CMZ  C3    C2   C1    121.18  3.000
 CMZ  C19   C2   C1    120.89  3.000
 CMZ  H3    C3   C4    119.45  3.000
 CMZ  H3    C3   C2    119.78  3.000
 CMZ  C4    C3   C2    120.77  3.000
 CMZ  H4    C4   C5    119.00  3.000
 CMZ  H4    C4   C3    119.25  3.000
 CMZ  C5    C4   C3    121.75  3.000
 CMZ  C7    C5   C6    121.16  3.000
 CMZ  C6    C5   C4    121.66  3.000
 CMZ  C7    C5   C4    117.17  3.000
 CMZ  H63   C6   H62   106.63  3.000
 CMZ  H63   C6   H61   107.60  3.000
 CMZ  H62   C6   H61   108.02  3.000
 CMZ  H63   C6   C5    111.47  3.000
 CMZ  H62   C6   C5    112.22  3.000
 CMZ  H61   C6   C5    110.67  3.000
 CMZ  C19   C7   O8    119.66  3.000
 CMZ  O8    C7   C5    118.98  3.000
 CMZ  C19   C7   C5    121.34  3.000
 CMZ  C9    O8   C7    114.88  3.000
 CMZ  H92   C9   H91   107.86  3.000
 CMZ  H92   C9   C10   109.61  3.000
 CMZ  H91   C9   C10   109.76  3.000
 CMZ  H92   C9   O8    110.32  3.000
 CMZ  H91   C9   O8    110.77  3.000
 CMZ  C10   C9   O8    108.51  3.000
 CMZ  H10   C10  C12   109.71  3.000
 CMZ  H10   C10  O11   105.36  3.000
 CMZ  C12   C10  O11   110.25  3.000
 CMZ  H10   C10  C9    106.20  3.000
 CMZ  C12   C10  C9    112.84  3.000
 CMZ  O11   C10  C9    112.11  3.000
 CMZ  HO11  O11  C10   108.36  3.000
 CMZ  H122  C12  H121  106.54  3.000
 CMZ  H122  C12  N13   107.92  3.000
 CMZ  H121  C12  N13   112.02  3.000
 CMZ  H122  C12  C10   108.42  3.000
 CMZ  H121  C12  C10   108.40  3.000
 CMZ  N13   C12  C10   113.26  3.000
 CMZ  C18   N13  C14   109.86  3.000
 CMZ  C18   N13  C12   112.23  3.000
 CMZ  C14   N13  C12   113.26  3.000
 CMZ  H142  C14  H141  106.84  3.000
 CMZ  H142  C14  C15   108.16  3.000
 CMZ  H141  C14  C15   109.81  3.000
 CMZ  H142  C14  N13   110.40  3.000
 CMZ  H141  C14  N13   111.59  3.000
 CMZ  C15   C14  N13   109.93  3.000
 CMZ  H152  C15  H151  107.90  3.000
 CMZ  H152  C15  O16   107.38  3.000
 CMZ  H151  C15  O16   110.63  3.000
 CMZ  H152  C15  C14   110.10  3.000
 CMZ  H151  C15  C14   109.00  3.000
 CMZ  O16   C15  C14   111.75  3.000
 CMZ  C17   O16  C15   110.96  3.000
 CMZ  H172  C17  H171  107.82  3.000
 CMZ  H172  C17  C18   109.31  3.000
 CMZ  H171  C17  C18   110.11  3.000
 CMZ  H172  C17  O16   110.46  3.000
 CMZ  H171  C17  O16   107.40  3.000
 CMZ  C18   C17  O16   111.65  3.000
 CMZ  H182  C18  H181  107.08  3.000
 CMZ  H182  C18  C17   109.43  3.000
 CMZ  H181  C18  C17   108.80  3.000
 CMZ  H182  C18  N13   112.08  3.000
 CMZ  H181  C18  N13   109.26  3.000
 CMZ  C17   C18  N13   110.10  3.000
 CMZ  H19   C19  C7    118.99  3.000
 CMZ  H19   C19  C2    119.96  3.000
 CMZ  C7    C19  C2    121.04  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
 CMZ  CONST_01  C5   C7   C19  C2      0.00   0.0  0
 CMZ  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 CMZ  CONST_03  C7   C19  C2   C3      0.00   0.0  0
 CMZ  CONST_04  C7   C5   C4   C3      0.00   0.0  0
 CMZ  CONST_05  C19  C2   C3   C4      0.00   0.0  0
 CMZ  CONST_06  C19  C7   C5   C4      0.00   0.0  0
 CMZ  CONST_07  C7   C19  C2   C1    180.00   0.0  0
 CMZ  CONST_08  C4   C3   C2   C1    180.00   0.0  0
 CMZ  CONST_09  O8   C7   C19  C2    180.00   0.0  0
 CMZ  CONST_10  C6   C5   C4   C3    180.00   0.0  0
 CMZ  CONST_11  O8   C7   C5   C4    180.00   0.0  0
 CMZ  CONST_12  C19  C7   C5   C6    180.00   0.0  0
 CMZ  CONST_13  H4   C4   C3   C2    180.00   0.0  0
 CMZ  CONST_14  H19  C19  C2   C3    180.00   0.0  0
 CMZ  CONST_15  H3   C3   C4   C5    180.00   0.0  0
 CMZ  Var_01    O16  C15  C14  N13   -57.08  30.0  1
 CMZ  Var_02    O16  C17  C18  N13    56.95  30.0  1
 CMZ  Var_03    C17  C18  N13  C14   -56.66  30.0  1
 CMZ  Var_04    C18  N13  C14  C15    56.65  30.0  1
 CMZ  Var_05    C18  C17  O16  C15   -56.77  30.0  1
 CMZ  Var_06    C19  C7   O8   C9    -81.09  30.0  2
 CMZ  Var_07    C14  N13  C12  C10    72.49  30.0  2
 CMZ  Var_08    H11  C1   C2   C3    155.64  30.0  2
 CMZ  Var_09    H61  C6   C5   C4      6.09  30.0  2
 CMZ  Var_10    C10  C9   O8   C7   -178.96  30.0  2

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
 CMZ  chir_01  C10  O11  C9  C12  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
 CMZ  plan-1  C1   0.020
 CMZ  plan-1  C2   0.020
 CMZ  plan-1  C3   0.020
 CMZ  plan-1  C4   0.020
 CMZ  plan-1  C5   0.020
 CMZ  plan-1  C6   0.020
 CMZ  plan-1  C7   0.020
 CMZ  plan-1  O8   0.020
 CMZ  plan-1  C19  0.020
 CMZ  plan-1  H3   0.020
 CMZ  plan-1  H4   0.020
 CMZ  plan-1  H19  0.020

