# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:26:58 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1
#
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
 FV0  FV0  (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan-2-ol  ligand  41  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FV0
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
 FV0  N11   N  NH1   0  -0.599  -2.9940   0.2204  -0.0909
 FV0  C12   C  CH2   0  -0.236  -4.0833  -0.3064   0.7079
 FV0  C13   C  CH1   0  -0.252  -5.4488   0.2125   0.2653
 FV0  C14   C  CH3   0  -0.666  -5.7811  -0.1921  -1.1682
 FV0  C15   C  CH3   0  -0.656  -6.5258  -0.2863   1.2230
 FV0  C16   C  CH2   0  -0.293  -1.7008  -0.2400   0.3733
 FV0  C17   C  CH1   0   0.014  -0.5735   0.2019  -0.5561
 FV0  O18   O  OH1   0  -0.663  -0.6456   1.5830  -0.8416
 FV0  C19   C  CH1   0  -0.106   0.8167  -0.1798  -0.0047
 FV0  N20   N  NH2   0  -0.779   0.9640  -1.5744   0.3713
 FV0  C32   C  CH2   0  -0.516   1.9089   0.1792  -1.0210
 FV0  C33   C  CR16  0  -0.306   4.0441  -1.0737  -0.5270
 FV0  C34   C  CR16  0  -0.245   5.3103  -1.1504   0.0382
 FV0  C35   C  CR16  0  -0.276   5.8428  -0.0574   0.7105
 FV0  C36   C  CR16  0  -0.242   5.1011   1.1128   0.8070
 FV0  C37   C  CR16  0  -0.315   3.8375   1.1844   0.2349
 FV0  C38   C  CR6   0   0.159   3.2899   0.0939  -0.4387
 FV0  H12   H  HCH2  0   0.178  -4.1058  -1.4110   0.7122
 FV0  H12A  H  HCH2  0   0.218  -3.9132  -0.0054   1.7469
 FV0  H13   H  HCH1  0   0.215  -5.4200   1.3066   0.3178
 FV0  H14   H  HCH3  0   0.214  -5.7680  -1.2795  -1.2791
 FV0  H14A  H  HCH3  0   0.231  -6.7762   0.1558  -1.4494
 FV0  H14B  H  HCH3  0   0.224  -5.0822   0.2278  -1.8933
 FV0  H15   H  HCH3  0   0.225  -6.3232   0.0200   2.2509
 FV0  H15A  H  HCH3  0   0.228  -7.5075   0.1032   0.9492
 FV0  H15B  H  HCH3  0   0.214  -6.5892  -1.3771   1.2079
 FV0  H16   H  HCH2  0   0.216  -1.5261   0.1674   1.3782
 FV0  H16A  H  HCH2  0   0.196  -1.6642  -1.3346   0.4770
 FV0  H17   H  HCH1  0   0.211  -0.7078  -0.3045  -1.5226
 FV0  HO18  H  HOH1  0   0.442  -0.7827   2.0565  -0.0145
 FV0  H19   H  HCH1  0   0.227   0.9831   0.4182   0.9013
 FV0  HN20  H  HNH2  0   0.352   0.3440  -1.8111   1.1342
 FV0  H32   H  HCH2  0   0.234   1.8225  -0.4987  -1.8774
 FV0  H32A  H  HCH2  0   0.249   1.7309   1.1873  -1.3974
 FV0  H34   H  HCR6  0   0.249   5.8823  -2.0663  -0.0432
 FV0  H35   H  HCR6  0   0.250   6.8290  -0.1171   1.1529
 FV0  H36   H  HCR6  0   0.250   5.5074   1.9724   1.3249
 FV0  H37   H  HCR6  0   0.241   3.2677   2.1043   0.3092
 FV0  H2    H  HNH1  0   0.340  -3.1129  -0.0803  -1.0516
 FV0  H1    H  HNH2  0   0.337   0.7068  -2.1742  -0.4043
 FV0  H33   H  HCR6  0   0.237   3.6362  -1.9311  -1.0481

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
 FV0  N11  C12   single    1.450  0.020  1.450
 FV0  N11  C16   single    1.449  0.020  1.449
 FV0  C12  C13   single    1.526  0.020  1.526
 FV0  C13  C14   single    1.526  0.020  1.526
 FV0  C13  C15   single    1.525  0.020  1.525
 FV0  C16  C17   single    1.526  0.020  1.526
 FV0  C17  O18   single    1.412  0.020  1.412
 FV0  C17  C19   single    1.544  0.020  1.544
 FV0  C19  N20   single    1.452  0.020  1.452
 FV0  C19  C32   single    1.534  0.020  1.534
 FV0  C32  C38   single    1.501  0.020  1.501
 FV0  C33  C34   aromatic  1.389  0.020  1.389
 FV0  C33  C38   aromatic  1.393  0.020  1.393
 FV0  C34  C35   aromatic  1.389  0.020  1.389
 FV0  C35  C36   aromatic  1.389  0.020  1.389
 FV0  C36  C37   aromatic  1.389  0.020  1.389
 FV0  C37  C38   aromatic  1.394  0.020  1.394
 FV0  C12  H12   single    0.970  0.020  1.090
 FV0  C12  H12A  single    0.970  0.020  1.090
 FV0  C13  H13   single    0.970  0.020  1.090
 FV0  C14  H14   single    0.970  0.020  1.090
 FV0  C14  H14A  single    0.970  0.020  1.090
 FV0  C14  H14B  single    0.970  0.020  1.090
 FV0  C15  H15   single    0.970  0.020  1.090
 FV0  C15  H15A  single    0.970  0.020  1.090
 FV0  C15  H15B  single    0.970  0.020  1.090
 FV0  C16  H16   single    0.970  0.020  1.090
 FV0  C16  H16A  single    0.970  0.020  1.090
 FV0  C17  H17   single    0.970  0.020  1.090
 FV0  O18  HO18  single    0.850  0.020  0.980
 FV0  C19  H19   single    0.970  0.020  1.090
 FV0  N20  HN20  single    0.890  0.020  1.040
 FV0  C32  H32   single    0.970  0.020  1.090
 FV0  C32  H32A  single    0.970  0.020  1.090
 FV0  C33  H33   single    0.930  0.020  1.080
 FV0  C34  H34   single    0.930  0.020  1.080
 FV0  C35  H35   single    0.930  0.020  1.080
 FV0  C36  H36   single    0.930  0.020  1.080
 FV0  C37  H37   single    0.930  0.020  1.080
 FV0  N11  H2    single    0.890  0.020  1.040
 FV0  N20  H1    single    0.890  0.020  1.040

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
 FV0  H2    N11  C16   108.31  3.000
 FV0  H2    N11  C12   109.04  3.000
 FV0  C16   N11  C12   112.24  3.000
 FV0  H12A  C12  H12   105.92  3.000
 FV0  H12A  C12  C13   108.70  3.000
 FV0  H12   C12  C13   108.83  3.000
 FV0  H12A  C12  N11   107.83  3.000
 FV0  H12   C12  N11   112.38  3.000
 FV0  C13   C12  N11   112.88  3.000
 FV0  H13   C13  C15   108.36  3.000
 FV0  H13   C13  C14   108.39  3.000
 FV0  C15   C13  C14   110.45  3.000
 FV0  H13   C13  C12   107.58  3.000
 FV0  C15   C13  C12   109.79  3.000
 FV0  C14   C13  C12   112.15  3.000
 FV0  H14B  C14  H14A  106.87  3.000
 FV0  H14B  C14  H14   107.93  3.000
 FV0  H14A  C14  H14   107.58  3.000
 FV0  H14B  C14  C13   112.50  3.000
 FV0  H14A  C14  C13   110.86  3.000
 FV0  H14   C14  C13   110.88  3.000
 FV0  H15B  C15  H15A  107.50  3.000
 FV0  H15B  C15  H15   107.69  3.000
 FV0  H15A  C15  H15   107.65  3.000
 FV0  H15B  C15  C13   111.02  3.000
 FV0  H15A  C15  C13   111.17  3.000
 FV0  H15   C15  C13   111.62  3.000
 FV0  H16A  C16  H16   106.11  3.000
 FV0  H16A  C16  C17   108.72  3.000
 FV0  H16   C16  C17   109.40  3.000
 FV0  H16A  C16  N11   112.09  3.000
 FV0  H16   C16  N11   108.49  3.000
 FV0  C17   C16  N11   111.84  3.000
 FV0  H17   C17  C19   108.07  3.000
 FV0  H17   C17  O18   105.45  3.000
 FV0  C19   C17  O18   111.10  3.000
 FV0  H17   C17  C16   108.17  3.000
 FV0  C19   C17  C16   112.10  3.000
 FV0  O18   C17  C16   111.63  3.000
 FV0  HO18  O18  C17   108.33  3.000
 FV0  H19   C19  C32   108.13  3.000
 FV0  H19   C19  N20   107.10  3.000
 FV0  C32   C19  N20   108.91  3.000
 FV0  H19   C19  C17   107.24  3.000
 FV0  C32   C19  C17   110.28  3.000
 FV0  N20   C19  C17   114.92  3.000
 FV0  H1    N20  HN20  106.45  3.000
 FV0  H1    N20  C19   110.15  3.000
 FV0  HN20  N20  C19   110.98  3.000
 FV0  H32A  C32  H32   106.81  3.000
 FV0  H32A  C32  C38   109.66  3.000
 FV0  H32   C32  C38   109.91  3.000
 FV0  H32A  C32  C19   109.19  3.000
 FV0  H32   C32  C19   108.47  3.000
 FV0  C38   C32  C19   112.62  3.000
 FV0  H33   C33  C38   119.36  3.000
 FV0  H33   C33  C34   119.70  3.000
 FV0  C38   C33  C34   120.94  3.000
 FV0  H34   C34  C35   119.95  3.000
 FV0  H34   C34  C33   119.85  3.000
 FV0  C35   C34  C33   120.20  3.000
 FV0  H35   C35  C36   120.31  3.000
 FV0  H35   C35  C34   120.23  3.000
 FV0  C36   C35  C34   119.46  3.000
 FV0  H36   C36  C37   119.84  3.000
 FV0  H36   C36  C35   120.12  3.000
 FV0  C37   C36  C35   120.05  3.000
 FV0  H37   C37  C38   119.36  3.000
 FV0  H37   C37  C36   119.56  3.000
 FV0  C38   C37  C36   121.07  3.000
 FV0  C37   C38  C33   118.28  3.000
 FV0  C37   C38  C32   120.30  3.000
 FV0  C33   C38  C32   121.41  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
 FV0  CONST_01  C36  C35  C34  C33    0.00   0.0  0
 FV0  CONST_02  C36  C37  C38  C33    0.00   0.0  0
 FV0  CONST_03  C37  C38  C33  C34    0.00   0.0  0
 FV0  CONST_04  C37  C36  C35  C34    0.00   0.0  0
 FV0  CONST_05  C38  C33  C34  C35    0.00   0.0  0
 FV0  CONST_06  C38  C37  C36  C35    0.00   0.0  0
 FV0  CONST_07  C34  C33  C38  C32  180.00   0.0  0
 FV0  CONST_08  C36  C37  C38  C32  180.00   0.0  0
 FV0  CONST_09  H35  C35  C34  C33  180.00   0.0  0
 FV0  CONST_10  H37  C37  C38  C33  180.00   0.0  0
 FV0  CONST_11  H36  C36  C35  C34  180.00   0.0  0
 FV0  CONST_12  H33  C33  C34  C35  180.00   0.0  0
 FV0  CONST_13  H34  C34  C35  C36  180.00   0.0  0
 FV0  Var_01    C33  C38  C32  C19   92.24  30.0  2
 FV0  Var_02    C14  C13  C12  N11   61.73  30.0  3
 FV0  Var_03    C17  C16  N11  C12  174.16  30.0  3
 FV0  Var_04    C16  N11  C12  C13  177.77  30.0  1
 FV0  Var_05    H14  C14  C13  C12   58.37  30.0  3
 FV0  Var_06    H15  C15  C13  C12   57.62  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
 FV0  chir_01  C17  C16  O18  C19  negativ
 FV0  chir_02  C19  N20  C32  C17  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
 FV0  plan-1  C32  0.020
 FV0  plan-1  C33  0.020
 FV0  plan-1  C34  0.020
 FV0  plan-1  C35  0.020
 FV0  plan-1  C36  0.020
 FV0  plan-1  C37  0.020
 FV0  plan-1  C38  0.020
 FV0  plan-1  H34  0.020
 FV0  plan-1  H35  0.020
 FV0  plan-1  H36  0.020
 FV0  plan-1  H37  0.020
 FV0  plan-1  H33  0.020

