# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 21:32:58 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
#
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
 CAU  CAU  (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol  ligand  44  22  .  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_CAU
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
 CAU  O17   O  OH1   0  -0.652   2.0951  -1.1623  -0.8322
 CAU  C16   C  CH1   0  -0.028   2.3376  -0.1817   0.1457
 CAU  C18   C  CH2   0  -0.284   3.7655   0.3515   0.1134
 CAU  N19   N  NH1   0  -0.596   4.7315  -0.7046   0.3281
 CAU  C20   C  CH1   0  -0.066   6.1155  -0.2452   0.3769
 CAU  C21   C  CH3   0  -0.669   6.9913  -1.3750   0.8993
 CAU  C22   C  CH3   0  -0.660   6.5907   0.2018  -1.0000
 CAU  C15   C  CH2   0  -0.184   1.3662   0.9838   0.0429
 CAU  O14   O  O2    0  -0.462   0.0536   0.4632   0.0940
 CAU  C13   C  CR6   0   0.303  -0.9878   1.3089   0.0730
 CAU  C12   C  CR16  0  -0.418  -0.9022   2.6950   0.0785
 CAU  C11   C  CR16  0  -0.260  -2.0714   3.4692   0.0774
 CAU  C10   C  CR16  0  -0.339  -3.3344   2.9108   0.0710
 CAU  C8    C  CR56  0   0.354  -3.4052   1.5177   0.0571
 CAU  C9    C  CR56  0  -0.068  -2.2539   0.7115   0.0508
 CAU  N7    N  NR15  0  -0.785  -4.5045   0.7023   0.0423
 CAU  C3    C  CR56  0   0.333  -4.1084  -0.6099   0.0196
 CAU  C4    C  CR56  0   0.092  -2.6973  -0.6573   0.0211
 CAU  C2    C  CR16  0  -0.316  -4.8819  -1.7660  -0.0065
 CAU  C1    C  CR16  0  -0.276  -4.2180  -2.9809  -0.0364
 CAU  C6    C  CR16  0  -0.268  -2.8195  -3.0471  -0.0437
 CAU  C5    C  CR16  0  -0.383  -2.0526  -1.8943  -0.0159
 CAU  H17   H  HOH1  0   0.443   2.4002  -0.8293  -1.6833
 CAU  H16   H  HCH1  0   0.231   2.1687  -0.6764   1.1095
 CAU  H181  H  HCH2  0   0.225   3.9430   0.8116  -0.8641
 CAU  H182  H  HCH2  0   0.201   3.8546   1.1642   0.8529
 CAU  H191  H  HNH1  0   0.339   4.5177  -1.1463   1.2156
 CAU  H20   H  HCH1  0   0.189   6.2202   0.6115   1.0650
 CAU  H211  H  HCH3  0   0.219   6.9691  -2.2307   0.2213
 CAU  H212  H  HCH3  0   0.228   8.0265  -1.0464   0.9938
 CAU  H213  H  HCH3  0   0.227   6.6614  -1.7139   1.8838
 CAU  H221  H  HCH3  0   0.217   6.4901  -0.6121  -1.7206
 CAU  H222  H  HCH3  0   0.230   6.0310   1.0582  -1.3769
 CAU  H223  H  HCH3  0   0.226   7.6404   0.4953  -0.9618
 CAU  H151  H  HCH2  0   0.227   1.5408   1.6796   0.8707
 CAU  H152  H  HCH2  0   0.223   1.5211   1.5353  -0.8938
 CAU  H12   H  HCR6  0   0.273   0.0538   3.2001   0.0894
 CAU  H11   H  HCR6  0   0.257  -1.9716   4.5470   0.0839
 CAU  H10   H  HCR6  0   0.258  -4.2230   3.5272   0.0744
 CAU  H7    H  HNR5  0   0.408  -5.4598   1.0191   0.0411
 CAU  H2    H  HCR6  0   0.260  -5.9633  -1.7189  -0.0056
 CAU  H1    H  HCR6  0   0.253  -4.7950  -3.8964  -0.0578
 CAU  H6    H  HCR6  0   0.248  -2.3333  -4.0135  -0.0737
 CAU  H5    H  HCR6  0   0.249  -0.9726  -1.9535  -0.0323

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
 CAU  C10  C11   aromatic  1.381  0.020  1.381
 CAU  C10  C8    aromatic  1.395  0.020  1.395
 CAU  C11  C12   aromatic  1.402  0.020  1.402
 CAU  C8   N7    aromatic  1.369  0.020  1.369
 CAU  C8   C9    aromatic  1.406  0.020  1.406
 CAU  N7   C3    aromatic  1.371  0.020  1.371
 CAU  C12  C13   aromatic  1.389  0.020  1.389
 CAU  C21  C20   single    1.522  0.020  1.522
 CAU  C9   C13   aromatic  1.400  0.020  1.400
 CAU  C9   C4    aromatic  1.439  0.020  1.439
 CAU  C13  O14   single    1.342  0.020  1.342
 CAU  C3   C4    aromatic  1.412  0.020  1.412
 CAU  C3   C2    aromatic  1.391  0.020  1.391
 CAU  C4   C5    aromatic  1.395  0.020  1.395
 CAU  C2   C1    aromatic  1.385  0.020  1.385
 CAU  O14  C15   single    1.413  0.020  1.413
 CAU  C18  N19   single    1.447  0.020  1.447
 CAU  C18  C16   single    1.525  0.020  1.525
 CAU  C15  C16   single    1.521  0.020  1.521
 CAU  C20  N19   single    1.459  0.020  1.459
 CAU  C20  C22   single    1.524  0.020  1.524
 CAU  C5   C6    aromatic  1.385  0.020  1.385
 CAU  C1   C6    aromatic  1.400  0.020  1.400
 CAU  C16  O17   single    1.406  0.020  1.406
 CAU  O17  H17   single    0.850  0.020  0.980
 CAU  C16  H16   single    0.970  0.020  1.090
 CAU  C18  H181  single    0.970  0.020  1.090
 CAU  C18  H182  single    0.970  0.020  1.090
 CAU  N19  H191  single    0.890  0.020  1.040
 CAU  C20  H20   single    0.970  0.020  1.090
 CAU  C21  H211  single    0.970  0.020  1.090
 CAU  C21  H212  single    0.970  0.020  1.090
 CAU  C21  H213  single    0.970  0.020  1.090
 CAU  C22  H221  single    0.970  0.020  1.090
 CAU  C22  H222  single    0.970  0.020  1.090
 CAU  C22  H223  single    0.970  0.020  1.090
 CAU  C15  H151  single    0.970  0.020  1.090
 CAU  C15  H152  single    0.970  0.020  1.090
 CAU  C12  H12   single    0.930  0.020  1.080
 CAU  C11  H11   single    0.930  0.020  1.080
 CAU  C10  H10   single    0.930  0.020  1.080
 CAU  N7   H7    single    0.860  0.020  1.020
 CAU  C2   H2    single    0.930  0.020  1.080
 CAU  C1   H1    single    0.930  0.020  1.080
 CAU  C6   H6    single    0.930  0.020  1.080
 CAU  C5   H5    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
 CAU  H17   O17  C16   108.59  3.000
 CAU  H16   C16  C15   107.87  3.000
 CAU  H16   C16  C18   108.71  3.000
 CAU  C15   C16  C18   109.20  3.000
 CAU  H16   C16  O17   105.68  3.000
 CAU  C15   C16  O17   112.17  3.000
 CAU  C18   C16  O17   113.00  3.000
 CAU  H182  C18  H181  106.02  3.000
 CAU  H182  C18  N19   112.62  3.000
 CAU  H181  C18  N19   109.33  3.000
 CAU  H182  C18  C16   108.62  3.000
 CAU  H181  C18  C16   108.52  3.000
 CAU  N19   C18  C16   111.52  3.000
 CAU  H191  N19  C20   107.93  3.000
 CAU  H191  N19  C18   107.88  3.000
 CAU  C20   N19  C18   114.10  3.000
 CAU  H20   C20  C22   107.82  3.000
 CAU  H20   C20  C21   107.92  3.000
 CAU  C22   C20  C21   110.40  3.000
 CAU  H20   C20  N19   110.80  3.000
 CAU  C22   C20  N19   110.98  3.000
 CAU  C21   C20  N19   108.88  3.000
 CAU  H213  C21  H212  107.59  3.000
 CAU  H213  C21  H211  108.08  3.000
 CAU  H212  C21  H211  108.02  3.000
 CAU  H213  C21  C20   111.46  3.000
 CAU  H212  C21  C20   110.63  3.000
 CAU  H211  C21  C20   110.91  3.000
 CAU  H223  C22  H222  107.15  3.000
 CAU  H223  C22  H221  108.21  3.000
 CAU  H222  C22  H221  108.06  3.000
 CAU  H223  C22  C20   110.34  3.000
 CAU  H222  C22  C20   112.50  3.000
 CAU  H221  C22  C20   110.43  3.000
 CAU  H152  C15  H151  107.64  3.000
 CAU  H152  C15  O14   110.30  3.000
 CAU  H151  C15  O14   110.78  3.000
 CAU  H152  C15  C16   110.64  3.000
 CAU  H151  C15  C16   109.50  3.000
 CAU  O14   C15  C16   107.98  3.000
 CAU  C13   O14  C15   119.23  3.000
 CAU  C9    C13  C12   118.79  3.000
 CAU  C9    C13  O14   115.67  3.000
 CAU  C12   C13  O14   125.53  3.000
 CAU  H12   C12  C11   118.64  3.000
 CAU  H12   C12  C13   121.38  3.000
 CAU  C11   C12  C13   119.98  3.000
 CAU  H11   C11  C10   119.14  3.000
 CAU  H11   C11  C12   118.22  3.000
 CAU  C10   C11  C12   122.63  3.000
 CAU  H10   C10  C8    121.84  3.000
 CAU  H10   C10  C11   121.40  3.000
 CAU  C8    C10  C11   116.77  3.000
 CAU  N7    C8   C9    108.43  3.000
 CAU  C9    C8   C10   122.09  3.000
 CAU  N7    C8   C10   129.48  3.000
 CAU  C4    C9   C8    107.05  3.000
 CAU  C4    C9   C13   133.22  3.000
 CAU  C8    C9   C13   119.73  3.000
 CAU  H7    N7   C3    125.14  3.000
 CAU  H7    N7   C8    125.09  3.000
 CAU  C3    N7   C8    109.78  3.000
 CAU  C2    C3   C4    121.86  3.000
 CAU  C2    C3   N7    129.43  3.000
 CAU  C4    C3   N7    108.72  3.000
 CAU  C5    C4   C3    119.44  3.000
 CAU  C5    C4   C9    134.54  3.000
 CAU  C3    C4   C9    106.02  3.000
 CAU  H2    C2   C1    121.14  3.000
 CAU  H2    C2   C3    121.28  3.000
 CAU  C1    C2   C3    117.58  3.000
 CAU  H1    C1   C6    119.50  3.000
 CAU  H1    C1   C2    119.14  3.000
 CAU  C6    C1   C2    121.37  3.000
 CAU  H6    C6   C5    119.68  3.000
 CAU  H6    C6   C1    119.41  3.000
 CAU  C5    C6   C1    120.91  3.000
 CAU  H5    C5   C6    120.47  3.000
 CAU  H5    C5   C4    120.67  3.000
 CAU  C6    C5   C4    118.86  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
 CAU  CONST_01  C10   C11  C12  C13     0.00   0.0  0
 CAU  CONST_02  C10   C8   C9   C13     0.00   0.0  0
 CAU  CONST_03  N7    C8   C9   C13   180.00   0.0  0
 CAU  CONST_04  C3    C4   C9   C13   180.00   0.0  0
 CAU  CONST_05  C5    C4   C9   C13     0.00   0.0  0
 CAU  CONST_06  C8    C10  C11  C12     0.00   0.0  0
 CAU  CONST_07  C8    C9   C13  C12     0.00   0.0  0
 CAU  CONST_08  C4    C9   C13  C12   180.00   0.0  0
 CAU  CONST_09  N7    C8   C10  C11   180.00   0.0  0
 CAU  CONST_10  C9    C8   C10  C11     0.00   0.0  0
 CAU  CONST_11  C9    C13  C12  C11     0.00   0.0  0
 CAU  CONST_12  C3    N7   C8   C10   180.00   0.0  0
 CAU  CONST_13  C4    C9   C8   C10   180.00   0.0  0
 CAU  CONST_14  C4    C3   N7   C8      0.00   0.0  0
 CAU  CONST_15  C2    C3   N7   C8    180.00   0.0  0
 CAU  CONST_16  C3    C4   C9   C8      0.00   0.0  0
 CAU  CONST_17  C5    C4   C9   C8    180.00   0.0  0
 CAU  CONST_18  C3    N7   C8   C9      0.00   0.0  0
 CAU  CONST_19  N7    C3   C4   C9      0.00   0.0  0
 CAU  CONST_20  C2    C3   C4   C9    180.00   0.0  0
 CAU  CONST_21  C6    C5   C4   C9    180.00   0.0  0
 CAU  CONST_22  C4    C9   C8   N7      0.00   0.0  0
 CAU  CONST_23  C5    C4   C3   N7    180.00   0.0  0
 CAU  CONST_24  C1    C2   C3   N7    180.00   0.0  0
 CAU  CONST_25  C6    C5   C4   C3      0.00   0.0  0
 CAU  CONST_26  C6    C1   C2   C3      0.00   0.0  0
 CAU  CONST_27  C1    C2   C3   C4      0.00   0.0  0
 CAU  CONST_28  C1    C6   C5   C4      0.00   0.0  0
 CAU  CONST_29  C5    C4   C3   C2      0.00   0.0  0
 CAU  CONST_30  C5    C6   C1   C2      0.00   0.0  0
 CAU  CONST_31  C11   C12  C13  O14   180.00   0.0  0
 CAU  CONST_32  C8    C9   C13  O14   180.00   0.0  0
 CAU  CONST_33  C4    C9   C13  O14     0.00   0.0  0
 CAU  CONST_34  H11   C11  C12  C13   180.00   0.0  0
 CAU  CONST_35  H10   C10  C11  C12   180.00   0.0  0
 CAU  CONST_36  H12   C12  C11  C10   180.00   0.0  0
 CAU  CONST_37  H7    N7   C8   C10     0.00   0.0  0
 CAU  CONST_38  H5    C5   C4   C9      0.00   0.0  0
 CAU  CONST_39  H2    C2   C3   N7      0.00   0.0  0
 CAU  CONST_40  H1    C1   C2   C3    180.00   0.0  0
 CAU  CONST_41  H6    C6   C5   C4    180.00   0.0  0
 CAU  Var_01    C12   C13  O14  C15    -3.80  30.0  1
 CAU  Var_02    H151  C15  O14  C13    57.53  30.0  3
 CAU  Var_03    C20   N19  C18  C16  -177.01  30.0  3
 CAU  Var_04    C21   C20  N19  C18   167.91  30.0  1
 CAU  Var_05    H211  C21  C20  N19    62.93  30.0  3
 CAU  Var_06    H221  C22  C20  N19   -57.57  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
 CAU  chir_01  C16  C18  C15  O17  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
 CAU  plan-1  O14  0.020
 CAU  plan-1  C13  0.020
 CAU  plan-1  C12  0.020
 CAU  plan-1  C11  0.020
 CAU  plan-1  C10  0.020
 CAU  plan-1  C8   0.020
 CAU  plan-1  C9   0.020
 CAU  plan-1  N7   0.020
 CAU  plan-1  C3   0.020
 CAU  plan-1  C4   0.020
 CAU  plan-1  C2   0.020
 CAU  plan-1  C1   0.020
 CAU  plan-1  C6   0.020
 CAU  plan-1  C5   0.020
 CAU  plan-1  H12  0.020
 CAU  plan-1  H11  0.020
 CAU  plan-1  H10  0.020
 CAU  plan-1  H7   0.020
 CAU  plan-1  H2   0.020
 CAU  plan-1  H1   0.020
 CAU  plan-1  H6   0.020
 CAU  plan-1  H5   0.020

