# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 09:37:42 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)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
 68H  68H  4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol  ligand  38  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_68H
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
 68H  O2    O  OH1   0  -0.668   3.6719   2.4777  -1.2024
 68H  C2    C  CH2   0  -0.164   4.1441   1.4923  -0.3199
 68H  C12   C  CR6   0  -0.045   3.0643   0.4767  -0.0610
 68H  C11   C  CR6   0   0.316   3.3421  -0.6179   0.7627
 68H  O1    O  OH1   0  -0.630   4.5822  -0.6918   1.2944
 68H  C10   C  CR16  0  -0.364   2.3683  -1.5801   1.0042
 68H  C9    C  CR16  0  -0.306   1.1091  -1.4568   0.4372
 68H  C13   C  CR16  0  -0.360   1.7963   0.5752  -0.6181
 68H  C8    C  CR6   0   0.107   0.8064  -0.3737  -0.3785
 68H  C1    C  CH1   0  -0.016  -0.5708  -0.1971  -0.9563
 68H  O3    O  OH1   0  -0.685  -1.0649  -1.4211  -1.4403
 68H  C3    C  CH2   0  -0.304  -1.5472   0.3494   0.0939
 68H  N1    N  NH1   0  -0.620  -2.8871   0.2940  -0.4625
 68H  C4    C  CT    0   0.074  -4.0185   0.2497   0.4721
 68H  C7    C  CH3   0  -0.647  -3.9805   1.3916   1.4938
 68H  C6    C  CH3   0  -0.651  -5.2849   0.3666  -0.3735
 68H  C5    C  CH3   0  -0.643  -4.0274  -1.0939   1.2013
 68H  H2    H  HOH1  0   0.462   4.3866   3.1003  -1.3618
 68H  H21C  H  HCH2  0   0.215   5.0265   0.9811  -0.7276
 68H  H22C  H  HCH2  0   0.215   4.4620   1.9303   0.6365
 68H  H13   H  HCR6  0   0.247   1.5681   1.4114  -1.2670
 68H  H1    H  HOH1  0   0.475   4.6651  -1.4783   1.8449
 68H  H10   H  HCR6  0   0.265   2.5965  -2.4313   1.6364
 68H  H9    H  HCR6  0   0.248   0.3650  -2.2178   0.6354
 68H  HA    H  HCH1  0   0.204  -0.5103   0.5432  -1.7710
 68H  H3    H  HOH1  0   0.434  -2.0307  -1.3050  -1.4008
 68H  H31C  H  HCH2  0   0.233  -1.5019  -0.2916   0.9775
 68H  H32C  H  HCH2  0   0.225  -1.2292   1.3510   0.4075
 68H  HB    H  HNH1  0   0.348  -3.0124   1.0757  -1.0963
 68H  H71C  H  HCH3  0   0.223  -3.9739   2.3638   0.9960
 68H  H72C  H  HCH3  0   0.226  -4.8541   1.3567   2.1466
 68H  H73C  H  HCH3  0   0.228  -3.0939   1.3322   2.1274
 68H  H61C  H  HCH3  0   0.230  -5.3430  -0.4413  -1.1049
 68H  H62C  H  HCH3  0   0.227  -6.1766   0.3247   0.2529
 68H  H63C  H  HCH3  0   0.225  -5.3095   1.3154  -0.9154
 68H  H51C  H  HCH3  0   0.226  -3.1762  -1.2072   1.8754
 68H  H52C  H  HCH3  0   0.227  -4.9287  -1.1853   1.8097
 68H  H53C  H  HCH3  0   0.227  -4.0096  -1.9222   0.4910

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
 68H  O2   C2    single    1.405  0.020  1.405
 68H  C2   C12   single    1.505  0.020  1.505
 68H  C12  C11   aromatic  1.398  0.020  1.398
 68H  C12  C13   aromatic  1.389  0.020  1.389
 68H  C11  O1    single    1.351  0.020  1.351
 68H  C11  C10   aromatic  1.390  0.020  1.390
 68H  C10  C9    aromatic  1.386  0.020  1.386
 68H  C9   C8    aromatic  1.389  0.020  1.389
 68H  C13  C8    aromatic  1.392  0.020  1.392
 68H  C8   C1    single    1.504  0.020  1.504
 68H  C1   O3    single    1.406  0.020  1.406
 68H  C1   C3    single    1.535  0.020  1.535
 68H  C3   N1    single    1.452  0.020  1.452
 68H  N1   C4    single    1.468  0.020  1.468
 68H  C4   C7    single    1.533  0.020  1.533
 68H  C4   C6    single    1.527  0.020  1.527
 68H  C4   C5    single    1.529  0.020  1.529
 68H  O2   H2    single    0.850  0.020  0.980
 68H  C2   H21C  single    0.970  0.020  1.090
 68H  C2   H22C  single    0.970  0.020  1.090
 68H  C13  H13   single    0.930  0.020  1.080
 68H  O1   H1    single    0.850  0.020  0.980
 68H  C10  H10   single    0.930  0.020  1.080
 68H  C9   H9    single    0.930  0.020  1.080
 68H  C1   HA    single    0.970  0.020  1.090
 68H  O3   H3    single    0.850  0.020  0.980
 68H  C3   H31C  single    0.970  0.020  1.090
 68H  C3   H32C  single    0.970  0.020  1.090
 68H  N1   HB    single    0.890  0.020  1.040
 68H  C7   H71C  single    0.970  0.020  1.090
 68H  C7   H72C  single    0.970  0.020  1.090
 68H  C7   H73C  single    0.970  0.020  1.090
 68H  C6   H61C  single    0.970  0.020  1.090
 68H  C6   H62C  single    0.970  0.020  1.090
 68H  C6   H63C  single    0.970  0.020  1.090
 68H  C5   H51C  single    0.970  0.020  1.090
 68H  C5   H52C  single    0.970  0.020  1.090
 68H  C5   H53C  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
 68H  H2    O2   C2    107.98  3.000
 68H  H22C  C2   H21C  106.03  3.000
 68H  H22C  C2   C12   109.08  3.000
 68H  H21C  C2   C12   109.04  3.000
 68H  H22C  C2   O2    111.38  3.000
 68H  H21C  C2   O2    111.31  3.000
 68H  C12   C2   O2    109.90  3.000
 68H  C13   C12  C11   118.26  3.000
 68H  C13   C12  C2    122.58  3.000
 68H  C11   C12  C2    119.16  3.000
 68H  C10   C11  O1    122.46  3.000
 68H  C10   C11  C12   120.34  3.000
 68H  O1    C11  C12   117.20  3.000
 68H  H1    O1   C11   110.38  3.000
 68H  H10   C10  C9    119.95  3.000
 68H  H10   C10  C11   119.80  3.000
 68H  C9    C10  C11   120.25  3.000
 68H  H9    C9   C8    120.38  3.000
 68H  H9    C9   C10   119.14  3.000
 68H  C8    C9   C10   120.49  3.000
 68H  H13   C13  C8    118.67  3.000
 68H  H13   C13  C12   119.19  3.000
 68H  C8    C13  C12   122.14  3.000
 68H  C1    C8   C13   120.33  3.000
 68H  C1    C8   C9    121.11  3.000
 68H  C13   C8   C9    118.52  3.000
 68H  HA    C1   C3    107.55  3.000
 68H  HA    C1   O3    110.46  3.000
 68H  C3    C1   O3    108.78  3.000
 68H  HA    C1   C8    108.21  3.000
 68H  C3    C1   C8    111.20  3.000
 68H  O3    C1   C8    110.60  3.000
 68H  H3    O3   C1    103.35  3.000
 68H  H32C  C3   H31C  107.01  3.000
 68H  H32C  C3   N1    114.34  3.000
 68H  H31C  C3   N1    109.02  3.000
 68H  H32C  C3   C1    109.66  3.000
 68H  H31C  C3   C1    108.55  3.000
 68H  N1    C3   C1    108.14  3.000
 68H  HB    N1   C4    109.02  3.000
 68H  HB    N1   C3    108.92  3.000
 68H  C4    N1   C3    117.93  3.000
 68H  C5    C4   C6    109.06  3.000
 68H  C5    C4   C7    109.69  3.000
 68H  C6    C4   C7    109.43  3.000
 68H  C5    C4   N1    109.55  3.000
 68H  C6    C4   N1    106.51  3.000
 68H  C7    C4   N1    112.50  3.000
 68H  H73C  C7   H72C  107.54  3.000
 68H  H73C  C7   H71C  107.95  3.000
 68H  H72C  C7   H71C  107.81  3.000
 68H  H73C  C7   C4    111.51  3.000
 68H  H72C  C7   C4    110.80  3.000
 68H  H71C  C7   C4    111.07  3.000
 68H  H63C  C6   H62C  107.44  3.000
 68H  H63C  C6   H61C  108.01  3.000
 68H  H62C  C6   H61C  108.23  3.000
 68H  H63C  C6   C4    111.08  3.000
 68H  H62C  C6   C4    110.92  3.000
 68H  H61C  C6   C4    111.02  3.000
 68H  H53C  C5   H52C  108.23  3.000
 68H  H53C  C5   H51C  108.08  3.000
 68H  H52C  C5   H51C  106.92  3.000
 68H  H53C  C5   C4    110.89  3.000
 68H  H52C  C5   C4    110.14  3.000
 68H  H51C  C5   C4    112.41  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
 68H  CONST_01  C9    C10  C11  C12    0.00   0.0  0
 68H  CONST_02  C9    C8   C13  C12    0.00   0.0  0
 68H  CONST_03  C8    C13  C12  C11    0.00   0.0  0
 68H  CONST_04  C8    C9   C10  C11    0.00   0.0  0
 68H  CONST_05  C13   C12  C11  C10    0.00   0.0  0
 68H  CONST_06  C13   C8   C9   C10    0.00   0.0  0
 68H  CONST_07  C10   C11  C12  C2   180.00   0.0  0
 68H  CONST_08  C8    C13  C12  C2   180.00   0.0  0
 68H  CONST_09  C1    C8   C13  C12  180.00   0.0  0
 68H  CONST_10  C13   C12  C11  O1   180.00   0.0  0
 68H  CONST_11  C9    C10  C11  O1   180.00   0.0  0
 68H  CONST_12  C1    C8   C9   C10  180.00   0.0  0
 68H  CONST_13  H10   C10  C11  C12  180.00   0.0  0
 68H  CONST_14  H13   C13  C12  C11  180.00   0.0  0
 68H  CONST_15  H9    C9   C10  C11  180.00   0.0  0
 68H  Var_01    C11   C12  C2   O2   178.02  30.0  2
 68H  Var_02    C4    N1   C3   C1   156.40  30.0  3
 68H  Var_03    C7    C4   N1   C3    53.45  30.0  3
 68H  Var_04    H71C  C7   C4   N1    57.82  30.0  3
 68H  Var_05    H61C  C6   C4   N1    58.68  30.0  3
 68H  Var_06    H51C  C5   C4   N1    67.58  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
 68H  chir_01  C1  C8  O3  C3  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
 68H  plan-1  C2   0.020
 68H  plan-1  C12  0.020
 68H  plan-1  C11  0.020
 68H  plan-1  O1   0.020
 68H  plan-1  C10  0.020
 68H  plan-1  C9   0.020
 68H  plan-1  C13  0.020
 68H  plan-1  C8   0.020
 68H  plan-1  C1   0.020
 68H  plan-1  H13  0.020
 68H  plan-1  H10  0.020
 68H  plan-1  H9   0.020

