# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 03:19:35 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CNCCc1ccc(O)c(O)c1)c2ccccc2
#
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
 KCZ  KCZ  4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol  ligand  41  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 GRAND
;

data_comp_KCZ
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
 KCZ  C10  C  CH2   0  -0.243  -0.5378  -0.5279  -0.0771
 KCZ  C13  C  CR16  0  -0.425  -3.6467   0.3147  -0.8323
 KCZ  C15  C  CR6   0   0.273  -5.4609   0.2514   0.7571
 KCZ  C17  C  CR16  0  -0.329  -4.8513  -0.8267   1.3775
 KCZ  C20  C  CR16  0  -0.333   5.1281   0.6365  -1.0855
 KCZ  C21  C  CR16  0  -0.237   6.2009   1.4353  -0.7089
 KCZ  C14  C  CR6   0   0.272  -4.8453   0.8262  -0.3622
 KCZ  O16  O  OH1   0  -0.638  -6.6327   0.7200   1.2427
 KCZ  C18  C  CR16  0  -0.327  -3.6481  -1.3329   0.8984
 KCZ  C12  C  CR6   0   0.114  -3.0304  -0.7720  -0.2118
 KCZ  C11  C  CH2   0  -0.532  -1.7063  -1.2808  -0.7076
 KCZ  N09  N  NH1   0  -0.598   0.7294  -1.0296  -0.5683
 KCZ  C08  C  CH2   0  -0.230   1.8673  -0.3213  -0.0186
 KCZ  C2   C  CH1   0  -0.355   3.1861  -0.8838  -0.5559
 KCZ  C01  C  CH3   0  -0.640   3.3944  -2.3405  -0.1450
 KCZ  C06  C  CR6   0   0.174   4.3464  -0.0144  -0.1346
 KCZ  C1   C  CR16  0  -0.276   6.5083   1.5990   0.6344
 KCZ  C04  C  CR16  0  -0.239   5.7351   0.9574   1.5947
 KCZ  C05  C  CR16  0  -0.315   4.6668   0.1582   1.2125
 KCZ  H1   H  HCH2  0   0.193  -0.6655   0.5522  -0.2550
 KCZ  H2   H  HCH2  0   0.221  -0.5682  -0.6635   1.0087
 KCZ  H3   H  HCR6  0   0.263  -3.1824   0.7708  -1.7017
 KCZ  H4   H  HCR6  0   0.260  -5.3284  -1.2747   2.2408
 KCZ  H5   H  HCR6  0   0.247   4.8945   0.5154  -2.1372
 KCZ  H6   H  HCR6  0   0.252   6.7967   1.9287  -1.4664
 KCZ  H7   H  HOH1  0   0.481  -5.0030   2.2080  -1.6870
 KCZ  H8   H  HOH1  0   0.471  -6.9508   1.4531   0.7034
 KCZ  H9   H  HCR6  0   0.244  -3.1925  -2.1771   1.4019
 KCZ  H10  H  HCH2  0   0.239  -1.6512  -1.1791  -1.7958
 KCZ  H11  H  HCH2  0   0.242  -1.6036  -2.3451  -0.4837
 KCZ  H12  H  HNH1  0   0.338   0.7475  -0.9325  -1.5781
 KCZ  H14  H  HCH2  0   0.202   1.8273   0.7606  -0.2243
 KCZ  H15  H  HCH2  0   0.214   1.8403  -0.4249   1.0715
 KCZ  H16  H  HCH1  0   0.238   3.1315  -0.8436  -1.6502
 KCZ  H17  H  HCH3  0   0.232   2.5564  -2.9556  -0.4704
 KCZ  H18  H  HCH3  0   0.228   4.3062  -2.7452  -0.5857
 KCZ  H19  H  HCH3  0   0.217   3.4769  -2.4376   0.9395
 KCZ  H20  H  HCR6  0   0.252   7.3447   2.2187   0.9316
 KCZ  H21  H  HCR6  0   0.252   5.9674   1.0779   2.6452
 KCZ  H22  H  HCR6  0   0.246   4.0807  -0.3384   1.9774
 KCZ  O19  O  OH1   0  -0.647  -5.4910   1.8745  -0.9262

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
 KCZ  C04  C05  aromatic  1.388  0.020  1.388
 KCZ  C04  C1   aromatic  1.390  0.020  1.390
 KCZ  C05  C06  aromatic  1.395  0.020  1.395
 KCZ  C1   C21  aromatic  1.388  0.020  1.388
 KCZ  C21  C20  aromatic  1.390  0.020  1.390
 KCZ  C06  C20  aromatic  1.393  0.020  1.393
 KCZ  C06  C2   single    1.510  0.020  1.510
 KCZ  C08  N09  single    1.449  0.020  1.449
 KCZ  C08  C2   single    1.531  0.020  1.531
 KCZ  N09  C10  single    1.449  0.020  1.449
 KCZ  C01  C2   single    1.528  0.020  1.528
 KCZ  C10  C11  single    1.526  0.020  1.526
 KCZ  C11  C12  single    1.503  0.020  1.503
 KCZ  C12  C13  aromatic  1.395  0.020  1.395
 KCZ  C12  C18  aromatic  1.389  0.020  1.389
 KCZ  C13  C14  aromatic  1.385  0.020  1.385
 KCZ  C18  C17  aromatic  1.390  0.020  1.390
 KCZ  C14  O19  single    1.354  0.020  1.354
 KCZ  C14  C15  aromatic  1.401  0.020  1.401
 KCZ  C17  C15  aromatic  1.385  0.020  1.385
 KCZ  C15  O16  single    1.352  0.020  1.352
 KCZ  C10  H1   single    0.970  0.020  1.090
 KCZ  C10  H2   single    0.970  0.020  1.090
 KCZ  C13  H3   single    0.930  0.020  1.080
 KCZ  C17  H4   single    0.930  0.020  1.080
 KCZ  C20  H5   single    0.930  0.020  1.080
 KCZ  C21  H6   single    0.930  0.020  1.080
 KCZ  O19  H7   single    0.850  0.020  0.980
 KCZ  O16  H8   single    0.850  0.020  0.980
 KCZ  C18  H9   single    0.930  0.020  1.080
 KCZ  C11  H10  single    0.970  0.020  1.090
 KCZ  C11  H11  single    0.970  0.020  1.090
 KCZ  N09  H12  single    0.890  0.020  1.040
 KCZ  C08  H14  single    0.970  0.020  1.090
 KCZ  C08  H15  single    0.970  0.020  1.090
 KCZ  C2   H16  single    0.970  0.020  1.090
 KCZ  C01  H17  single    0.970  0.020  1.090
 KCZ  C01  H18  single    0.970  0.020  1.090
 KCZ  C01  H19  single    0.970  0.020  1.090
 KCZ  C1   H20  single    0.930  0.020  1.080
 KCZ  C04  H21  single    0.930  0.020  1.080
 KCZ  C05  H22  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
 KCZ  H2   C10  H1   106.16  3.000
 KCZ  H2   C10  N09  108.53  3.000
 KCZ  H1   C10  N09  112.70  3.000
 KCZ  H2   C10  C11  109.11  3.000
 KCZ  H1   C10  C11  109.15  3.000
 KCZ  N09  C10  C11  111.02  3.000
 KCZ  H3   C13  C12  119.63  3.000
 KCZ  H3   C13  C14  119.11  3.000
 KCZ  C12  C13  C14  121.26  3.000
 KCZ  O16  C15  C14  121.71  3.000
 KCZ  O16  C15  C17  119.35  3.000
 KCZ  C14  C15  C17  118.94  3.000
 KCZ  H4   C17  C18  120.34  3.000
 KCZ  H4   C17  C15  119.01  3.000
 KCZ  C18  C17  C15  120.65  3.000
 KCZ  H5   C20  C06  119.30  3.000
 KCZ  H5   C20  C21  119.57  3.000
 KCZ  C06  C20  C21  121.13  3.000
 KCZ  H6   C21  C1   120.10  3.000
 KCZ  H6   C21  C20  119.82  3.000
 KCZ  C1   C21  C20  120.08  3.000
 KCZ  O19  C14  C15  116.16  3.000
 KCZ  C15  C14  C13  119.99  3.000
 KCZ  O19  C14  C13  123.85  3.000
 KCZ  H8   O16  C15  110.39  3.000
 KCZ  H9   C18  C12  119.94  3.000
 KCZ  H9   C18  C17  119.17  3.000
 KCZ  C12  C18  C17  120.89  3.000
 KCZ  C11  C12  C18  121.26  3.000
 KCZ  C18  C12  C13  118.28  3.000
 KCZ  C11  C12  C13  120.42  3.000
 KCZ  H11  C11  H10  106.84  3.000
 KCZ  H11  C11  C12  110.19  3.000
 KCZ  H10  C11  C12  109.94  3.000
 KCZ  H11  C11  C10  108.90  3.000
 KCZ  H10  C11  C10  109.05  3.000
 KCZ  C12  C11  C10  111.79  3.000
 KCZ  H12  N09  C08  108.48  3.000
 KCZ  H12  N09  C10  108.66  3.000
 KCZ  C08  N09  C10  112.90  3.000
 KCZ  H15  C08  H14  106.12  3.000
 KCZ  H15  C08  C2   109.62  3.000
 KCZ  H14  C08  C2   109.05  3.000
 KCZ  H15  C08  N09  108.19  3.000
 KCZ  H14  C08  N09  112.38  3.000
 KCZ  C2   C08  N09  111.33  3.000
 KCZ  H16  C2   C06  107.20  3.000
 KCZ  H16  C2   C01  108.07  3.000
 KCZ  C06  C2   C01  111.67  3.000
 KCZ  H16  C2   C08  107.09  3.000
 KCZ  C01  C2   C08  111.92  3.000
 KCZ  C06  C2   C08  110.64  3.000
 KCZ  H19  C01  H18  107.77  3.000
 KCZ  H19  C01  H17  107.73  3.000
 KCZ  H18  C01  H17  108.24  3.000
 KCZ  H19  C01  C2   111.23  3.000
 KCZ  H18  C01  C2   111.05  3.000
 KCZ  H17  C01  C2   110.68  3.000
 KCZ  C05  C06  C2   121.14  3.000
 KCZ  C2   C06  C20  120.66  3.000
 KCZ  C05  C06  C20  118.20  3.000
 KCZ  H20  C1   C04  120.29  3.000
 KCZ  H20  C1   C21  120.29  3.000
 KCZ  C04  C1   C21  119.42  3.000
 KCZ  H21  C04  C05  119.76  3.000
 KCZ  H21  C04  C1   119.98  3.000
 KCZ  C05  C04  C1   120.25  3.000
 KCZ  H22  C05  C04  119.06  3.000
 KCZ  H22  C05  C06  120.02  3.000
 KCZ  C04  C05  C06  120.92  3.000
 KCZ  H7   O19  C14  110.81  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
 KCZ  CONST_01  C17  C18  C12  C13     0.00   0.0  0
 KCZ  CONST_02  C17  C15  C14  C13     0.00   0.0  0
 KCZ  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 KCZ  CONST_04  C12  C18  C17  C15     0.00   0.0  0
 KCZ  CONST_05  C04  C1   C21  C20     0.00   0.0  0
 KCZ  CONST_06  C04  C05  C06  C20     0.00   0.0  0
 KCZ  CONST_07  C05  C04  C1   C21     0.00   0.0  0
 KCZ  CONST_08  C05  C06  C20  C21     0.00   0.0  0
 KCZ  CONST_09  C18  C12  C13  C14     0.00   0.0  0
 KCZ  CONST_10  C18  C17  C15  C14     0.00   0.0  0
 KCZ  CONST_11  C1   C04  C05  C06     0.00   0.0  0
 KCZ  CONST_12  C1   C21  C20  C06     0.00   0.0  0
 KCZ  CONST_13  O16  C15  C14  C13   180.00   0.0  0
 KCZ  CONST_14  C11  C12  C18  C17   180.00   0.0  0
 KCZ  CONST_15  O19  C14  C15  C17   180.00   0.0  0
 KCZ  CONST_16  C2   C06  C20  C21   180.00   0.0  0
 KCZ  CONST_17  C12  C13  C14  O19   180.00   0.0  0
 KCZ  CONST_18  C11  C12  C13  C14   180.00   0.0  0
 KCZ  CONST_19  C18  C17  C15  O16   180.00   0.0  0
 KCZ  CONST_20  C04  C05  C06  C2    180.00   0.0  0
 KCZ  CONST_21  H9   C18  C12  C13   180.00   0.0  0
 KCZ  CONST_22  H3   C13  C14  C15   180.00   0.0  0
 KCZ  CONST_23  H20  C1   C21  C20   180.00   0.0  0
 KCZ  CONST_24  H22  C05  C06  C20   180.00   0.0  0
 KCZ  CONST_25  H21  C04  C1   C21   180.00   0.0  0
 KCZ  CONST_26  H4   C17  C15  C14   180.00   0.0  0
 KCZ  CONST_27  H6   C21  C20  C06   180.00   0.0  0
 KCZ  CONST_28  H5   C20  C21  C1    180.00   0.0  0
 KCZ  Var_01    C13  C12  C11  C10    86.40  30.0  2
 KCZ  Var_02    N09  C10  C11  C12  -179.88  30.0  1
 KCZ  Var_03    C2   C08  N09  C10   179.74  30.0  1
 KCZ  Var_04    C08  N09  C10  C11   178.65  30.0  1

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
 KCZ  chir_01  C2  C06  C08  C01  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
 KCZ  plan-1  C13  0.020
 KCZ  plan-1  C15  0.020
 KCZ  plan-1  C17  0.020
 KCZ  plan-1  C14  0.020
 KCZ  plan-1  O16  0.020
 KCZ  plan-1  C18  0.020
 KCZ  plan-1  C12  0.020
 KCZ  plan-1  C11  0.020
 KCZ  plan-1  H3   0.020
 KCZ  plan-1  H4   0.020
 KCZ  plan-1  H9   0.020
 KCZ  plan-1  O19  0.020
 KCZ  plan-2  C20  0.020
 KCZ  plan-2  C21  0.020
 KCZ  plan-2  C2   0.020
 KCZ  plan-2  C06  0.020
 KCZ  plan-2  C1   0.020
 KCZ  plan-2  C04  0.020
 KCZ  plan-2  C05  0.020
 KCZ  plan-2  H5   0.020
 KCZ  plan-2  H6   0.020
 KCZ  plan-2  H20  0.020
 KCZ  plan-2  H21  0.020
 KCZ  plan-2  H22  0.020

