# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:45:45 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (2S)-1-(propan-2-ylamino)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC[C@H](O)COc1ccccc1CC=C
#
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
 JTZ  JTZ  (2S)-1-(propan-2-ylamino)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol  ligand  41  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JTZ
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
 JTZ  C1    C  CH3   0  -0.668   5.7442  -1.0406   0.5154
 JTZ  N1    N  NH1   0  -0.594   3.9450   0.5383  -0.2402
 JTZ  O1    O  OH1   0  -0.656   1.4573   0.9253   1.1871
 JTZ  C2    C  CH1   0  -0.088   5.2660  -0.0143  -0.5128
 JTZ  O2    O  O2    0  -0.465  -0.8350  -0.0302  -0.0719
 JTZ  C3    C  CH3   0  -0.655   6.2615   1.1326  -0.6226
 JTZ  C4    C  CH2   0  -0.278   2.8595  -0.4174  -0.2784
 JTZ  C5    C  CH1   0  -0.026   1.5202   0.2784  -0.0649
 JTZ  C6    C  CH2   0  -0.189   0.3862  -0.7153  -0.2515
 JTZ  C7    C  CR6   0   0.354  -1.9865  -0.7311  -0.0640
 JTZ  C8    C  CR16  0  -0.375  -2.0792  -2.0726  -0.4266
 JTZ  C9    C  CR16  0  -0.256  -3.3131  -2.7130  -0.4039
 JTZ  C10   C  CR16  0  -0.271  -4.4531  -2.0271  -0.0201
 JTZ  C11   C  CR16  0  -0.288  -4.3481  -0.6895   0.3444
 JTZ  C12   C  CR6   0   0.025  -3.1305  -0.0243   0.3356
 JTZ  C13   C  CH2   0  -0.571  -3.0481   1.4318   0.7205
 JTZ  C14   C  C1    0  -0.148  -3.0820   2.3234  -0.4861
 JTZ  C15   C  C2    0  -0.535  -4.0408   3.2062  -0.7392
 JTZ  H1    H  HCH3  0   0.213   5.8322  -0.5797   1.5029
 JTZ  H1A   H  HCH3  0   0.230   5.0616  -1.8868   0.6005
 JTZ  H1B   H  HCH3  0   0.225   6.7237  -1.4390   0.2452
 JTZ  HN1   H  HNH1  0   0.331   3.9598   0.9906   0.6678
 JTZ  HO1   H  HOH1  0   0.444   1.5559   0.2632   1.8809
 JTZ  H2    H  HCH1  0   0.216   5.2052  -0.5111  -1.4880
 JTZ  H3    H  HCH3  0   0.223   7.2567   0.7662  -0.8763
 JTZ  H3A   H  HCH3  0   0.227   5.9575   1.8485  -1.3867
 JTZ  H3B   H  HCH3  0   0.215   6.3393   1.6671   0.3278
 JTZ  H4    H  HCH2  0   0.227   2.8572  -0.8976  -1.2618
 JTZ  H4A   H  HCH2  0   0.196   2.9515  -1.2304   0.4606
 JTZ  H5    H  HCH1  0   0.233   1.4203   1.0715  -0.8122
 JTZ  H6    H  HCH2  0   0.222   0.4749  -1.5360   0.4731
 JTZ  H6A   H  HCH2  0   0.228   0.4484  -1.1530  -1.2544
 JTZ  H8    H  HCR6  0   0.275  -1.2046  -2.6295  -0.7352
 JTZ  H9    H  HCR6  0   0.256  -3.3723  -3.7555  -0.6892
 JTZ  H10   H  HCR6  0   0.249  -5.4144  -2.5234  -0.0017
 JTZ  H11   H  HCR6  0   0.248  -5.2352  -0.1477   0.6517
 JTZ  H13   H  HCH2  0   0.254  -3.8830   1.6780   1.3796
 JTZ  H13A  H  HCH2  0   0.260  -2.1312   1.6171   1.2861
 JTZ  H14   H  H     0   0.246  -2.2629   2.2101  -1.1899
 JTZ  H15   H  H     0   0.231  -4.8774   3.3467  -0.0641
 JTZ  H15A  H  H     0   0.236  -4.0256   3.8192  -1.6311

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
 JTZ  C1   C2    single    1.529  0.020  1.529
 JTZ  N1   C2    single    1.458  0.020  1.458
 JTZ  N1   C4    single    1.447  0.020  1.447
 JTZ  O1   C5    single    1.411  0.020  1.411
 JTZ  C2   C3    single    1.523  0.020  1.523
 JTZ  O2   C6    single    1.412  0.020  1.412
 JTZ  O2   C7    single    1.348  0.020  1.348
 JTZ  C4   C5    single    1.524  0.020  1.524
 JTZ  C5   C6    single    1.519  0.020  1.519
 JTZ  C7   C8    aromatic  1.393  0.020  1.393
 JTZ  C7   C12   aromatic  1.403  0.020  1.403
 JTZ  C8   C9    aromatic  1.390  0.020  1.390
 JTZ  C9   C10   aromatic  1.385  0.020  1.385
 JTZ  C10  C11   aromatic  1.390  0.020  1.390
 JTZ  C11  C12   aromatic  1.388  0.020  1.388
 JTZ  C12  C13   single    1.508  0.020  1.508
 JTZ  C13  C14   single    1.501  0.020  1.501
 JTZ  C14  C15   double    1.328  0.020  1.328
 JTZ  C1   H1    single    0.970  0.020  1.090
 JTZ  C1   H1A   single    0.970  0.020  1.090
 JTZ  C1   H1B   single    0.970  0.020  1.090
 JTZ  N1   HN1   single    0.890  0.020  1.040
 JTZ  O1   HO1   single    0.850  0.020  0.980
 JTZ  C2   H2    single    0.970  0.020  1.090
 JTZ  C3   H3    single    0.970  0.020  1.090
 JTZ  C3   H3A   single    0.970  0.020  1.090
 JTZ  C3   H3B   single    0.970  0.020  1.090
 JTZ  C4   H4    single    0.970  0.020  1.090
 JTZ  C4   H4A   single    0.970  0.020  1.090
 JTZ  C5   H5    single    0.970  0.020  1.090
 JTZ  C6   H6    single    0.970  0.020  1.090
 JTZ  C6   H6A   single    0.970  0.020  1.090
 JTZ  C8   H8    single    0.930  0.020  1.080
 JTZ  C9   H9    single    0.930  0.020  1.080
 JTZ  C10  H10   single    0.930  0.020  1.080
 JTZ  C11  H11   single    0.930  0.020  1.080
 JTZ  C13  H13   single    0.970  0.020  1.090
 JTZ  C13  H13A  single    0.970  0.020  1.090
 JTZ  C14  H14   single    0.930  0.020  1.080
 JTZ  C15  H15   single    0.930  0.020  1.080
 JTZ  C15  H15A  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
 JTZ  H1B   C1   H1A  107.33  3.000
 JTZ  H1B   C1   H1   107.77  3.000
 JTZ  H1A   C1   H1   107.88  3.000
 JTZ  H1B   C1   C2   111.05  3.000
 JTZ  H1A   C1   C2   112.17  3.000
 JTZ  H1    C1   C2   110.46  3.000
 JTZ  HN1   N1   C4   109.21  3.000
 JTZ  HN1   N1   C2   108.86  3.000
 JTZ  C4    N1   C2   115.12  3.000
 JTZ  HO1   O1   C5   108.62  3.000
 JTZ  H2    C2   C3   108.27  3.000
 JTZ  H2    C2   N1   106.74  3.000
 JTZ  C3    C2   N1   108.69  3.000
 JTZ  H2    C2   C1   108.14  3.000
 JTZ  C3    C2   C1   110.45  3.000
 JTZ  N1    C2   C1   114.33  3.000
 JTZ  C7    O2   C6   119.16  3.000
 JTZ  H3B   C3   H3A  107.94  3.000
 JTZ  H3B   C3   H3   107.56  3.000
 JTZ  H3A   C3   H3   108.18  3.000
 JTZ  H3B   C3   C2   110.62  3.000
 JTZ  H3A   C3   C2   111.27  3.000
 JTZ  H3    C3   C2   111.12  3.000
 JTZ  H4A   C4   H4   106.20  3.000
 JTZ  H4A   C4   C5   108.42  3.000
 JTZ  H4    C4   C5   108.93  3.000
 JTZ  H4A   C4   N1   114.00  3.000
 JTZ  H4    C4   N1   108.37  3.000
 JTZ  C5    C4   N1   110.73  3.000
 JTZ  H5    C5   C6   108.79  3.000
 JTZ  H5    C5   C4   108.38  3.000
 JTZ  C6    C5   C4   109.88  3.000
 JTZ  H5    C5   O1   105.65  3.000
 JTZ  C6    C5   O1   112.06  3.000
 JTZ  C4    C5   O1   111.89  3.000
 JTZ  H6A   C6   H6   107.50  3.000
 JTZ  H6A   C6   C5   109.35  3.000
 JTZ  H6    C6   C5   110.33  3.000
 JTZ  H6A   C6   O2   111.05  3.000
 JTZ  H6    C6   O2   110.40  3.000
 JTZ  C5    C6   O2   108.22  3.000
 JTZ  C12   C7   C8   120.34  3.000
 JTZ  C12   C7   O2   115.86  3.000
 JTZ  C8    C7   O2   123.79  3.000
 JTZ  H8    C8   C9   119.02  3.000
 JTZ  H8    C8   C7   121.08  3.000
 JTZ  C9    C8   C7   119.90  3.000
 JTZ  H9    C9   C10  120.33  3.000
 JTZ  H9    C9   C8   119.20  3.000
 JTZ  C10   C9   C8   120.47  3.000
 JTZ  H10   C10  C11  120.26  3.000
 JTZ  H10   C10  C9   120.60  3.000
 JTZ  C11   C10  C9   119.14  3.000
 JTZ  H11   C11  C12  118.71  3.000
 JTZ  H11   C11  C10  119.57  3.000
 JTZ  C12   C11  C10  121.73  3.000
 JTZ  C13   C12  C11  120.61  3.000
 JTZ  C13   C12  C7   120.97  3.000
 JTZ  C11   C12  C7   118.41  3.000
 JTZ  H13A  C13  H13  106.91  3.000
 JTZ  H13A  C13  C14  109.53  3.000
 JTZ  H13   C13  C14  109.51  3.000
 JTZ  H13A  C13  C12  109.97  3.000
 JTZ  H13   C13  C12  109.27  3.000
 JTZ  C14   C13  C12  111.54  3.000
 JTZ  H14   C14  C15  119.38  3.000
 JTZ  H14   C14  C13  116.24  3.000
 JTZ  C15   C14  C13  124.38  3.000
 JTZ  H15A  C15  H15  116.78  3.000
 JTZ  H15A  C15  C14  121.57  3.000
 JTZ  H15   C15  C14  121.65  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
 JTZ  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 JTZ  CONST_02  C10  C11  C12  C7      0.00   0.0  0
 JTZ  CONST_03  C11  C12  C7   C8      0.00   0.0  0
 JTZ  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 JTZ  CONST_05  C12  C7   C8   C9      0.00   0.0  0
 JTZ  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 JTZ  CONST_07  C9   C8   C7   O2    180.00   0.0  0
 JTZ  CONST_08  C11  C12  C7   O2    180.00   0.0  0
 JTZ  CONST_09  C13  C12  C7   C8    180.00   0.0  0
 JTZ  CONST_10  C13  C12  C11  C10   180.00   0.0  0
 JTZ  CONST_11  H9   C9   C8   C7    180.00   0.0  0
 JTZ  CONST_12  H11  C11  C12  C7    180.00   0.0  0
 JTZ  CONST_13  H10  C10  C9   C8    180.00   0.0  0
 JTZ  CONST_14  H8   C8   C9   C10   180.00   0.0  0
 JTZ  Var_01    C8   C7   O2   C6    -10.31  30.0  2
 JTZ  Var_02    C14  C13  C12  C7     82.78  30.0  2
 JTZ  Var_03    C15  C14  C13  C12   116.83  30.0  3
 JTZ  Var_04    H6   C6   O2   C7    -52.94  30.0  3
 JTZ  Var_05    C4   N1   C2   C1    -63.68  30.0  2
 JTZ  Var_06    C5   C4   N1   C2   -176.55  30.0  3
 JTZ  Var_07    H15  C15  C14  C13     0.60   0.0  2
 JTZ  Var_08    H3   C3   C2   C1     56.66  30.0  3
 JTZ  Var_09    H1   C1   C2   N1    -62.08  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
 JTZ  chir_01  C5  O1  C4  C6  negativ

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
 JTZ  plan-1  O2    0.020
 JTZ  plan-1  C7    0.020
 JTZ  plan-1  C8    0.020
 JTZ  plan-1  C9    0.020
 JTZ  plan-1  C10   0.020
 JTZ  plan-1  C11   0.020
 JTZ  plan-1  C12   0.020
 JTZ  plan-1  C13   0.020
 JTZ  plan-1  H8    0.020
 JTZ  plan-1  H9    0.020
 JTZ  plan-1  H10   0.020
 JTZ  plan-1  H11   0.020
 JTZ  plan-2  C13   0.020
 JTZ  plan-2  C14   0.020
 JTZ  plan-2  C15   0.020
 JTZ  plan-2  H14   0.020
 JTZ  plan-2  H15   0.020
 JTZ  plan-2  H15A  0.020

