# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 07:33:07 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1NCCc2ccccc12
#
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
 YLG  YLG  (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline  ligand  24  11  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YLG
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
 YLG  C4    C  CH2   0  -0.484   0.6585  -1.9064   0.1779
 YLG  C14   C  CR6   0   0.064  -0.4389  -0.8806   0.0779
 YLG  C5    C  CR6   0   0.079  -0.1451   0.4666  -0.1536
 YLG  C6    C  CR16  0  -0.300  -1.2004   1.3709  -0.2839
 YLG  C11   C  CR16  0  -0.260  -2.5195   0.9649  -0.1631
 YLG  C8    C  CH3   0  -0.674   1.5621   2.2341   0.4540
 YLG  C10   C  CH1   0  -0.114   1.2878   0.9424  -0.3075
 YLG  C12   C  CR16  0  -0.261  -2.8085  -0.3707   0.0881
 YLG  C13   C  CR16  0  -0.300  -1.7700  -1.2793   0.2010
 YLG  N2    N  NH1   0  -0.607   2.2100  -0.0760   0.1649
 YLG  C3    C  CH2   0  -0.307   1.9477  -1.3763  -0.4187
 YLG  H41C  H  HCH2  0   0.243   0.8275  -2.1648   1.2278
 YLG  H42C  H  HCH2  0   0.240   0.3523  -2.8268  -0.3243
 YLG  H31C  H  HCH2  0   0.239   2.7761  -2.0464  -0.1850
 YLG  H32C  H  HCH2  0   0.196   1.8617  -1.3411  -1.5166
 YLG  H13   H  HCR6  0   0.244  -1.9887  -2.3259   0.3817
 YLG  H6    H  HCR6  0   0.242  -0.9956   2.4151  -0.4856
 YLG  H10   H  HCH1  0   0.217   1.4409   1.1444  -1.3827
 YLG  H11   H  HCR6  0   0.250  -3.3182   1.6881  -0.2656
 YLG  H12   H  HCR6  0   0.250  -3.8347  -0.7009   0.1867
 YLG  H81C  H  HCH3  0   0.226   1.3174   2.1208   1.5107
 YLG  H82C  H  HCH3  0   0.235   2.6181   2.4993   0.3746
 YLG  H83C  H  HCH3  0   0.229   0.9943   3.0734   0.0561
 YLG  H2    H  HNH1  0   0.354   3.1533   0.2175  -0.0544

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
 YLG  C4   C14   single    1.505  0.020  1.505
 YLG  C4   C3    single    1.516  0.020  1.516
 YLG  C14  C5    aromatic  1.398  0.020  1.398
 YLG  C14  C13   aromatic  1.395  0.020  1.395
 YLG  C5   C6    aromatic  1.396  0.020  1.396
 YLG  C5   C10   single    1.518  0.020  1.518
 YLG  C6   C11   aromatic  1.385  0.020  1.385
 YLG  C11  C12   aromatic  1.389  0.020  1.389
 YLG  C8   C10   single    1.524  0.020  1.524
 YLG  C10  N2    single    1.453  0.020  1.453
 YLG  C12  C13   aromatic  1.384  0.020  1.384
 YLG  N2   C3    single    1.449  0.020  1.449
 YLG  C4   H41C  single    0.970  0.020  1.090
 YLG  C4   H42C  single    0.970  0.020  1.090
 YLG  C3   H31C  single    0.970  0.020  1.090
 YLG  C3   H32C  single    0.970  0.020  1.090
 YLG  C13  H13   single    0.930  0.020  1.080
 YLG  C6   H6    single    0.930  0.020  1.080
 YLG  C10  H10   single    0.970  0.020  1.090
 YLG  C11  H11   single    0.930  0.020  1.080
 YLG  C12  H12   single    0.930  0.020  1.080
 YLG  C8   H81C  single    0.970  0.020  1.090
 YLG  C8   H82C  single    0.970  0.020  1.090
 YLG  C8   H83C  single    0.970  0.020  1.090
 YLG  N2   H2    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
 YLG  H42C  C4   H41C  106.58  3.000
 YLG  H42C  C4   C3    110.61  3.000
 YLG  H41C  C4   C3    109.19  3.000
 YLG  H42C  C4   C14   109.83  3.000
 YLG  H41C  C4   C14   109.71  3.000
 YLG  C3    C4   C14   110.82  3.000
 YLG  C13   C14  C5    119.38  3.000
 YLG  C13   C14  C4    119.67  3.000
 YLG  C5    C14  C4    120.95  3.000
 YLG  C10   C5   C6    120.09  3.000
 YLG  C10   C5   C14   121.15  3.000
 YLG  C6    C5   C14   118.73  3.000
 YLG  H6    C6   C11   118.61  3.000
 YLG  H6    C6   C5    119.93  3.000
 YLG  C11   C6   C5    121.46  3.000
 YLG  H11   C11  C12   120.39  3.000
 YLG  H11   C11  C6    119.90  3.000
 YLG  C12   C11  C6    119.71  3.000
 YLG  H83C  C8   H82C  106.89  3.000
 YLG  H83C  C8   H81C  108.50  3.000
 YLG  H82C  C8   H81C  108.23  3.000
 YLG  H83C  C8   C10   112.14  3.000
 YLG  H82C  C8   C10   110.09  3.000
 YLG  H81C  C8   C10   110.84  3.000
 YLG  H10   C10  N2    110.90  3.000
 YLG  H10   C10  C8    107.84  3.000
 YLG  N2    C10  C8    108.50  3.000
 YLG  H10   C10  C5    106.67  3.000
 YLG  N2    C10  C5    110.28  3.000
 YLG  C8    C10  C5    112.63  3.000
 YLG  H12   C12  C13   120.22  3.000
 YLG  H12   C12  C11   120.46  3.000
 YLG  C13   C12  C11   119.31  3.000
 YLG  H13   C13  C12   119.72  3.000
 YLG  H13   C13  C14   118.88  3.000
 YLG  C12   C13  C14   121.40  3.000
 YLG  H2    N2   C3    109.98  3.000
 YLG  H2    N2   C10   108.53  3.000
 YLG  C3    N2   C10   112.53  3.000
 YLG  H32C  C3   H31C  107.00  3.000
 YLG  H32C  C3   N2    112.75  3.000
 YLG  H31C  C3   N2    109.11  3.000
 YLG  H32C  C3   C4    109.68  3.000
 YLG  H31C  C3   C4    110.29  3.000
 YLG  N2    C3   C4    108.00  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
 YLG  CONST_01  C11  C6   C5   C14    0.00   0.0  0
 YLG  CONST_02  C11  C12  C13  C14    0.00   0.0  0
 YLG  CONST_03  C12  C13  C14  C5     0.00   0.0  0
 YLG  CONST_04  C12  C11  C6   C5     0.00   0.0  0
 YLG  CONST_05  C13  C14  C5   C6     0.00   0.0  0
 YLG  CONST_06  C13  C12  C11  C6     0.00   0.0  0
 YLG  CONST_07  H13  C13  C14  C4     0.00   0.0  0
 YLG  CONST_08  H6   C6   C5   C14  180.00   0.0  0
 YLG  CONST_09  H12  C12  C13  C14  180.00   0.0  0
 YLG  CONST_10  H11  C11  C6   C5   180.00   0.0  0
 YLG  Var_01    C10  N2   C3   C4   -71.06  30.0  1
 YLG  Var_02    N2   C3   C4   C14   50.74  30.0  1
 YLG  Var_03    C3   C4   C14  C5   -17.73  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
 YLG  chir_01  C10  C5  C8  N2  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
 YLG  plan-1  C4   0.020
 YLG  plan-1  C14  0.020
 YLG  plan-1  C5   0.020
 YLG  plan-1  C6   0.020
 YLG  plan-1  C11  0.020
 YLG  plan-1  C10  0.020
 YLG  plan-1  C12  0.020
 YLG  plan-1  C13  0.020
 YLG  plan-1  H13  0.020
 YLG  plan-1  H6   0.020
 YLG  plan-1  H11  0.020
 YLG  plan-1  H12  0.020

