# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 15:13:55 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N[C@@H](C)[C@H](O)COc1ccc(C)c2CCCc12
#
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
 JRZ  JRZ  (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol  ligand  47  20  .  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_JRZ
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
 JRZ  C1    C  CH2   0  -0.497  -5.0532  -1.2168   0.1249
 JRZ  N1    N  NH1   0  -0.597   4.2882  -0.5020  -0.0822
 JRZ  O1    O  O2    0  -0.470  -0.4676  -0.2524  -0.0883
 JRZ  C2    C  CH2   0  -0.461  -4.1780  -2.4413   0.4418
 JRZ  O2    O  OH1   0  -0.657   1.8424  -0.9872  -1.5538
 JRZ  C3    C  CH2   0  -0.479  -2.7549  -2.0651  -0.0072
 JRZ  C4    C  CR56  0  -0.014  -2.7742  -0.5637   0.0451
 JRZ  C5    C  CR56  0   0.069  -4.0695  -0.0782   0.1189
 JRZ  C6    C  CR6   0   0.024  -4.3440   1.2897   0.1506
 JRZ  C7    C  CH3   0  -0.735  -5.7539   1.7976   0.2158
 JRZ  C8    C  CR16  0  -0.311  -3.2513   2.1470   0.1216
 JRZ  C9    C  CR16  0  -0.392  -1.9395   1.6798   0.0500
 JRZ  C10   C  CR6   0   0.316  -1.6906   0.3111  -0.0005
 JRZ  C11   C  CH2   0  -0.188   0.6702   0.5850  -0.1323
 JRZ  C12   C  CH1   0  -0.031   1.8852  -0.3100  -0.3218
 JRZ  C13   C  CH1   0  -0.062   3.1947   0.4579  -0.0840
 JRZ  C14   C  CH3   0  -0.704   3.4323   1.5477  -1.1239
 JRZ  C16   C  CH3   0  -0.667   5.6264   0.5300   1.7783
 JRZ  C17   C  CH3   0  -0.655   6.6002  -1.1521   0.1945
 JRZ  H1    H  HCH2  0   0.245  -5.5324  -1.3052  -0.8561
 JRZ  H1A   H  HCH2  0   0.243  -5.8566  -1.0815   0.8519
 JRZ  HN1   H  HNH1  0   0.332   4.0325  -1.2844   0.5122
 JRZ  H2    H  HCH2  0   0.237  -4.1814  -2.6144   1.5197
 JRZ  H2A   H  HCH2  0   0.235  -4.5404  -3.3527  -0.0326
 JRZ  HO2   H  HOH1  0   0.444   1.9443  -0.3463  -2.2653
 JRZ  H3    H  HCH2  0   0.242  -1.9873  -2.5096   0.6284
 JRZ  H3A   H  HCH2  0   0.241  -2.5516  -2.4088  -1.0267
 JRZ  H7    H  HCH3  0   0.238  -6.2619   1.4582   1.1213
 JRZ  H7A   H  HCH3  0   0.244  -5.7870   2.8868   0.2068
 JRZ  H7B   H  HCH3  0   0.238  -6.3467   1.4407  -0.6290
 JRZ  H8    H  HCR6  0   0.243  -3.4139   3.2183   0.1550
 JRZ  H9    H  HCR6  0   0.271  -1.1337   2.4011   0.0354
 JRZ  H11   H  HCH2  0   0.221   0.5828   1.3058  -0.9551
 JRZ  H11A  H  HCH2  0   0.226   0.7633   1.1594   0.7970
 JRZ  H12   H  HCH1  0   0.240   1.8287  -1.0935   0.4439
 JRZ  H13   H  HCH1  0   0.203   3.0762   0.9554   0.8920
 JRZ  H14   H  HCH3  0   0.240   2.6036   2.2550  -1.1606
 JRZ  H14A  H  HCH3  0   0.249   4.3246   2.1278  -0.8913
 JRZ  H14B  H  HCH3  0   0.221   3.5765   1.1295  -2.1225
 JRZ  H15   H  HCH1  0   0.222   5.8937   0.7854  -0.3282
 JRZ  H16   H  HCH3  0   0.213   5.3629  -0.2507   2.4971
 JRZ  H16A  H  HCH3  0   0.225   6.6231   0.8945   2.0322
 JRZ  H16B  H  HCH3  0   0.229   4.9310   1.3589   1.9174
 JRZ  H17   H  HCH3  0   0.228   6.6269  -1.5175  -0.8325
 JRZ  H17A  H  HCH3  0   0.224   7.6040  -0.8237   0.4652
 JRZ  H17B  H  HCH3  0   0.214   6.3407  -1.9920   0.8445
 JRZ  C15   C  CH1   0  -0.098   5.5944  -0.0188   0.3509

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
 JRZ  C1   C2    single    1.538  0.020  1.538
 JRZ  C1   C5    single    1.505  0.020  1.505
 JRZ  N1   C13   single    1.455  0.020  1.455
 JRZ  N1   C15   single    1.458  0.020  1.458
 JRZ  O1   C10   single    1.349  0.020  1.349
 JRZ  O1   C11   single    1.413  0.020  1.413
 JRZ  C2   C3    single    1.539  0.020  1.539
 JRZ  O2   C12   single    1.407  0.020  1.407
 JRZ  C3   C4    single    1.502  0.020  1.502
 JRZ  C4   C5    aromatic  1.385  0.020  1.385
 JRZ  C4   C10   aromatic  1.393  0.020  1.393
 JRZ  C5   C6    aromatic  1.396  0.020  1.396
 JRZ  C6   C7    single    1.500  0.020  1.500
 JRZ  C6   C8    aromatic  1.389  0.020  1.389
 JRZ  C8   C9    aromatic  1.394  0.020  1.394
 JRZ  C9   C10   aromatic  1.392  0.020  1.392
 JRZ  C11  C12   single    1.521  0.020  1.521
 JRZ  C12  C13   single    1.537  0.020  1.537
 JRZ  C13  C14   single    1.525  0.020  1.525
 JRZ  C15  C16   single    1.530  0.020  1.530
 JRZ  C15  C17   single    1.523  0.020  1.523
 JRZ  C1   H1    single    0.970  0.020  1.090
 JRZ  C1   H1A   single    0.970  0.020  1.090
 JRZ  N1   HN1   single    0.890  0.020  1.040
 JRZ  C2   H2    single    0.970  0.020  1.090
 JRZ  C2   H2A   single    0.970  0.020  1.090
 JRZ  O2   HO2   single    0.850  0.020  0.980
 JRZ  C3   H3    single    0.970  0.020  1.090
 JRZ  C3   H3A   single    0.970  0.020  1.090
 JRZ  C7   H7    single    0.970  0.020  1.090
 JRZ  C7   H7A   single    0.970  0.020  1.090
 JRZ  C7   H7B   single    0.970  0.020  1.090
 JRZ  C8   H8    single    0.930  0.020  1.080
 JRZ  C9   H9    single    0.930  0.020  1.080
 JRZ  C11  H11   single    0.970  0.020  1.090
 JRZ  C11  H11A  single    0.970  0.020  1.090
 JRZ  C12  H12   single    0.970  0.020  1.090
 JRZ  C13  H13   single    0.970  0.020  1.090
 JRZ  C14  H14   single    0.970  0.020  1.090
 JRZ  C14  H14A  single    0.970  0.020  1.090
 JRZ  C14  H14B  single    0.970  0.020  1.090
 JRZ  C15  H15   single    0.970  0.020  1.090
 JRZ  C16  H16   single    0.970  0.020  1.090
 JRZ  C16  H16A  single    0.970  0.020  1.090
 JRZ  C16  H16B  single    0.970  0.020  1.090
 JRZ  C17  H17   single    0.970  0.020  1.090
 JRZ  C17  H17A  single    0.970  0.020  1.090
 JRZ  C17  H17B  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
 JRZ  H1A   C1   H1    106.53  3.000
 JRZ  H1A   C1   C5    112.95  3.000
 JRZ  H1    C1   C5    110.09  3.000
 JRZ  H1A   C1   C2    112.34  3.000
 JRZ  H1    C1   C2    111.66  3.000
 JRZ  C5    C1   C2    103.37  3.000
 JRZ  HN1   N1   C15   107.87  3.000
 JRZ  HN1   N1   C13   108.65  3.000
 JRZ  C15   N1   C13   117.06  3.000
 JRZ  C11   O1   C10   118.96  3.000
 JRZ  H2A   C2   H2    107.23  3.000
 JRZ  H2A   C2   C3    112.65  3.000
 JRZ  H2    C2   C3    109.25  3.000
 JRZ  H2A   C2   C1    112.76  3.000
 JRZ  H2    C2   C1    109.14  3.000
 JRZ  C3    C2   C1    105.75  3.000
 JRZ  HO2   O2   C12   108.88  3.000
 JRZ  H3A   C3   H3    106.49  3.000
 JRZ  H3A   C3   C4    110.39  3.000
 JRZ  H3    C3   C4    113.32  3.000
 JRZ  H3A   C3   C2    111.51  3.000
 JRZ  H3    C3   C2    112.39  3.000
 JRZ  C4    C3   C2    102.84  3.000
 JRZ  C10   C4   C5    120.59  3.000
 JRZ  C10   C4   C3    128.04  3.000
 JRZ  C5    C4   C3    111.35  3.000
 JRZ  C6    C5   C4    121.91  3.000
 JRZ  C6    C5   C1    127.81  3.000
 JRZ  C4    C5   C1    110.26  3.000
 JRZ  C8    C6   C7    122.09  3.000
 JRZ  C8    C6   C5    116.73  3.000
 JRZ  C7    C6   C5    121.18  3.000
 JRZ  H7B   C7   H7A   107.69  3.000
 JRZ  H7B   C7   H7    106.70  3.000
 JRZ  H7A   C7   H7    107.65  3.000
 JRZ  H7B   C7   C6    111.46  3.000
 JRZ  H7A   C7   C6    111.50  3.000
 JRZ  H7    C7   C6    111.59  3.000
 JRZ  H8    C8   C9    118.28  3.000
 JRZ  H8    C8   C6    119.42  3.000
 JRZ  C9    C8   C6    122.29  3.000
 JRZ  H9    C9   C10   121.47  3.000
 JRZ  H9    C9   C8    118.57  3.000
 JRZ  C10   C9   C8    119.97  3.000
 JRZ  C9    C10  C4    118.49  3.000
 JRZ  C9    C10  O1    125.10  3.000
 JRZ  C4    C10  O1    116.41  3.000
 JRZ  H11A  C11  H11   107.34  3.000
 JRZ  H11A  C11  C12   110.25  3.000
 JRZ  H11   C11  C12   110.90  3.000
 JRZ  H11A  C11  O1    110.63  3.000
 JRZ  H11   C11  O1    110.39  3.000
 JRZ  C12   C11  O1    107.36  3.000
 JRZ  H12   C12  C13   107.03  3.000
 JRZ  H12   C12  C11   106.99  3.000
 JRZ  C13   C12  C11   111.56  3.000
 JRZ  H12   C12  O2    105.43  3.000
 JRZ  C13   C12  O2    113.70  3.000
 JRZ  C11   C12  O2    111.60  3.000
 JRZ  H13   C13  C14   107.34  3.000
 JRZ  H13   C13  C12   105.73  3.000
 JRZ  C14   C13  C12   112.61  3.000
 JRZ  H13   C13  N1    112.18  3.000
 JRZ  C14   C13  N1    110.80  3.000
 JRZ  C12   C13  N1    108.12  3.000
 JRZ  H14B  C14  H14A  106.92  3.000
 JRZ  H14B  C14  H14   108.54  3.000
 JRZ  H14A  C14  H14   106.52  3.000
 JRZ  H14B  C14  C13   111.74  3.000
 JRZ  H14A  C14  C13   111.26  3.000
 JRZ  H14   C14  C13   111.60  3.000
 JRZ  H16B  C16  H16A  107.38  3.000
 JRZ  H16B  C16  H16   107.77  3.000
 JRZ  H16A  C16  H16   107.80  3.000
 JRZ  H16B  C16  C15   112.23  3.000
 JRZ  H16A  C16  C15   110.86  3.000
 JRZ  H16   C16  C15   110.62  3.000
 JRZ  H17B  C17  H17A  107.59  3.000
 JRZ  H17B  C17  H17   107.96  3.000
 JRZ  H17A  C17  H17   108.19  3.000
 JRZ  H17B  C17  C15   110.72  3.000
 JRZ  H17A  C17  C15   111.00  3.000
 JRZ  H17   C17  C15   111.24  3.000
 JRZ  H15   C15  C17   107.60  3.000
 JRZ  H15   C15  C16   108.04  3.000
 JRZ  C17   C15  C16   110.43  3.000
 JRZ  H15   C15  N1    107.70  3.000
 JRZ  C17   C15  N1    108.32  3.000
 JRZ  C16   C15  N1    114.50  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
 JRZ  CONST_01  C8   C6   C5   C4      0.00   0.0  0
 JRZ  CONST_02  C8   C9   C10  C4      0.00   0.0  0
 JRZ  CONST_03  C9   C10  C4   C5      0.00   0.0  0
 JRZ  CONST_04  C9   C8   C6   C5      0.00   0.0  0
 JRZ  CONST_05  C10  C4   C5   C6      0.00   0.0  0
 JRZ  CONST_06  C10  C9   C8   C6      0.00   0.0  0
 JRZ  CONST_07  C7   C6   C5   C1      0.00   0.0  0
 JRZ  CONST_08  C3   C4   C10  O1      0.00   0.0  0
 JRZ  CONST_09  C5   C4   C10  O1    180.00   0.0  0
 JRZ  CONST_10  C8   C9   C10  O1    180.00   0.0  0
 JRZ  CONST_11  C7   C6   C5   C4    180.00   0.0  0
 JRZ  CONST_12  C9   C8   C6   C7    180.00   0.0  0
 JRZ  CONST_13  H9   C9   C10  C4    180.00   0.0  0
 JRZ  CONST_14  H8   C8   C6   C5    180.00   0.0  0
 JRZ  Var_01    C4   C3   C2   C1     24.18  30.0  1
 JRZ  Var_02    C4   C5   C1   C2     15.34  30.0  1
 JRZ  Var_03    C5   C4   C3   C2    -15.40  30.0  1
 JRZ  Var_04    C5   C1   C2   C3    -24.29  30.0  1
 JRZ  Var_05    H7   C7   C6   C5     61.08  30.0  2
 JRZ  Var_06    C12  C11  O1   C10  -176.33  30.0  3
 JRZ  Var_07    C16  C15  N1   C13    59.73  30.0  3
 JRZ  Var_08    H16  C16  C15  N1     61.75  30.0  3
 JRZ  Var_09    H17  C17  C15  N1     56.95  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
 JRZ  chir_01  C12  O2  C11  C13  positiv
 JRZ  chir_02  C13  N1  C12  C14  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
 JRZ  plan-1  C1   0.020
 JRZ  plan-1  O1   0.020
 JRZ  plan-1  C3   0.020
 JRZ  plan-1  C4   0.020
 JRZ  plan-1  C5   0.020
 JRZ  plan-1  C6   0.020
 JRZ  plan-1  C7   0.020
 JRZ  plan-1  C8   0.020
 JRZ  plan-1  C9   0.020
 JRZ  plan-1  C10  0.020
 JRZ  plan-1  H8   0.020
 JRZ  plan-1  H9   0.020

