# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:08:26 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (1S)-1-phenylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)c1ccccc1
#
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
 98B  98B  '(1S)-1-phenylethanamine  '  ligand  20  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_98B
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
 98B  N    N  NH2   0  -0.780   2.3800  -0.7020   0.9495
 98B  C    C  CH1   0  -0.177   1.6766   0.3456   0.2255
 98B  C7   C  CH3   0  -0.650   2.3017   0.5126  -1.1552
 98B  C1   C  CR6   0   0.145   0.1747   0.1533   0.1094
 98B  C2   C  CR16  0  -0.319  -0.3726  -1.0761  -0.2539
 98B  C3   C  CR16  0  -0.239  -1.7459  -1.2348  -0.3770
 98B  C4   C  CR16  0  -0.275  -2.5992  -0.1651  -0.1332
 98B  C5   C  CR16  0  -0.239  -2.0663   1.0633   0.2321
 98B  C6   C  CR16  0  -0.321  -0.6905   1.2164   0.3519
 98B  H1   H  HNH2  0   0.346   1.9022  -0.9067   1.8182
 98B  H2   H  HNH2  0   0.342   2.3769  -1.5634   0.4165
 98B  H4   H  HCH1  0   0.236   1.8377   1.2792   0.7745
 98B  H5   H  HCH3  0   0.221   2.1773  -0.3911  -1.7567
 98B  H6   H  HCH3  0   0.233   1.8393   1.3373  -1.6971
 98B  H7   H  HCH3  0   0.234   3.3696   0.7173  -1.0699
 98B  H8   H  HCR6  0   0.240   0.2741  -1.9258  -0.4413
 98B  H9   H  HCR6  0   0.252  -2.1521  -2.1971  -0.6615
 98B  H10  H  HCR6  0   0.253  -3.6705  -0.2909  -0.2225
 98B  H11  H  HCR6  0   0.252  -2.7211   1.9024   0.4311
 98B  H12  H  HCR6  0   0.247  -0.2839   2.1778   0.6460

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
 98B  N   C    single    1.455  0.020  1.455
 98B  C   C7   single    1.525  0.020  1.525
 98B  C   C1   single    1.519  0.020  1.519
 98B  C2  C1   aromatic  1.394  0.020  1.394
 98B  C2  C3   aromatic  1.388  0.020  1.388
 98B  C1  C6   aromatic  1.392  0.020  1.392
 98B  C3  C4   aromatic  1.390  0.020  1.390
 98B  C6  C5   aromatic  1.390  0.020  1.390
 98B  C4  C5   aromatic  1.388  0.020  1.388
 98B  N   H1   single    0.890  0.020  1.040
 98B  N   H2   single    0.890  0.020  1.040
 98B  C   H4   single    0.970  0.020  1.090
 98B  C7  H5   single    0.970  0.020  1.090
 98B  C7  H6   single    0.970  0.020  1.090
 98B  C7  H7   single    0.970  0.020  1.090
 98B  C2  H8   single    0.930  0.020  1.080
 98B  C3  H9   single    0.930  0.020  1.080
 98B  C4  H10  single    0.930  0.020  1.080
 98B  C5  H11  single    0.930  0.020  1.080
 98B  C6  H12  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
 98B  H2   N   H1  106.14  3.000
 98B  H2   N   C   110.43  3.000
 98B  H1   N   C   110.15  3.000
 98B  H4   C   C1  106.97  3.000
 98B  H4   C   C7  107.48  3.000
 98B  C1   C   C7  110.49  3.000
 98B  H4   C   N   107.06  3.000
 98B  C1   C   N   115.16  3.000
 98B  C7   C   N   109.34  3.000
 98B  H7   C7  H6  108.20  3.000
 98B  H7   C7  H5  108.04  3.000
 98B  H6   C7  H5  107.69  3.000
 98B  H7   C7  C   110.56  3.000
 98B  H6   C7  C   111.05  3.000
 98B  H5   C7  C   111.17  3.000
 98B  C6   C1  C2  118.36  3.000
 98B  C6   C1  C   120.31  3.000
 98B  C2   C1  C   121.33  3.000
 98B  H8   C2  C3  119.03  3.000
 98B  H8   C2  C1  120.14  3.000
 98B  C3   C2  C1  120.83  3.000
 98B  H9   C3  C4  119.99  3.000
 98B  H9   C3  C2  119.75  3.000
 98B  C4   C3  C2  120.26  3.000
 98B  H10  C4  C5  120.31  3.000
 98B  H10  C4  C3  120.25  3.000
 98B  C5   C4  C3  119.45  3.000
 98B  H11  C5  C6  119.84  3.000
 98B  H11  C5  C4  120.14  3.000
 98B  C6   C5  C4  120.02  3.000
 98B  H12  C6  C5  119.49  3.000
 98B  H12  C6  C1  119.43  3.000
 98B  C5   C6  C1  121.08  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
 98B  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 98B  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 98B  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 98B  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 98B  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 98B  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 98B  CONST_07  C3   C2  C1  C   180.00  0.0  0
 98B  CONST_08  C5   C6  C1  C   180.00  0.0  0
 98B  CONST_09  H9   C3  C2  C1  180.00  0.0  0
 98B  CONST_10  H11  C5  C6  C1  180.00  0.0  0
 98B  CONST_11  H12  C6  C1  C2  180.00  0.0  0
 98B  CONST_12  H10  C4  C3  C2  180.00  0.0  0
 98B  CONST_13  H8   C2  C3  C4  180.00  0.0  0

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
 98B  chir_01  C  N  C7  C1  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
 98B  plan-1  C    0.020
 98B  plan-1  C1   0.020
 98B  plan-1  C2   0.020
 98B  plan-1  C3   0.020
 98B  plan-1  C4   0.020
 98B  plan-1  C5   0.020
 98B  plan-1  C6   0.020
 98B  plan-1  H8   0.020
 98B  plan-1  H9   0.020
 98B  plan-1  H10  0.020
 98B  plan-1  H11  0.020
 98B  plan-1  H12  0.020

