# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:02:07 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccccc1c2sccc2
#
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
 692  692  N-methyl-1-(2-thiophen-2-ylphenyl)methanamine  ligand  27  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_692
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
 692  C14   C  CH3   0  -0.515   0.8815   3.4825  -0.0503
 692  N13   N  NH1   0  -0.573   0.0315   2.3549  -0.3646
 692  C12   C  CH2   0  -0.381  -0.5521   1.7418   0.8131
 692  C2    C  CR6   0   0.086  -1.3504   0.5368   0.4070
 692  C3    C  CR16  0  -0.296  -2.7364   0.6386   0.3471
 692  C4    C  CR16  0  -0.253  -3.5292  -0.4221  -0.0673
 692  C5    C  CR16  0  -0.253  -2.9268  -1.6146  -0.4377
 692  C6    C  CR16  0  -0.302  -1.5467  -1.7321  -0.3848
 692  C1    C  CR6   0   0.107  -0.7386  -0.6727   0.0384
 692  C7    C  CR5   0  -0.258   0.7054  -0.9286   0.1452
 692  C11   C  CR15  0  -0.233   1.2592  -2.0782   0.6452
 692  C10   C  CR15  0  -0.184   2.6746  -2.1054   0.5763
 692  C9    C  CR15  0  -0.474   3.1813  -0.9741   0.0139
 692  S8    S  S2    0   0.233   1.9511   0.1345  -0.4216
 692  H14   H  HCH3  0   0.233   1.2364   3.9442  -0.9713
 692  H14A  H  HCH3  0   0.199   0.3928   4.2592   0.5537
 692  H12   H  HCH2  0   0.237   0.2617   1.4562   1.4868
 692  H12A  H  HCH2  0   0.226  -1.1923   2.4329   1.3813
 692  H3    H  HCR6  0   0.251  -3.2037   1.5713   0.6408
 692  H4    H  HCR6  0   0.256  -4.6055  -0.3151  -0.1034
 692  H5    H  HCR6  0   0.257  -3.5244  -2.4524  -0.7727
 692  H6    H  HCR6  0   0.254  -1.0817  -2.6606  -0.6905
 692  H11   H  HCR5  0   0.260   0.6654  -2.8781   1.0662
 692  H10   H  HCR5  0   0.263   3.2809  -2.9241   0.9366
 692  H9    H  HCR5  0   0.290   4.2182  -0.7250  -0.1533
 692  H121  H  HCH3  0   0.220   1.7569   3.1380   0.5045
 692  H13   H  HNH1  0   0.349  -0.7128   2.6499  -0.9845

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
 692  C14  N13   single    1.447  0.020  1.447
 692  C14  H14   single    0.970  0.020  1.090
 692  C14  H14A  single    0.970  0.020  1.090
 692  N13  C12   single    1.450  0.020  1.450
 692  C12  C2    single    1.501  0.020  1.501
 692  C12  H12   single    0.970  0.020  1.090
 692  C12  H12A  single    0.970  0.020  1.090
 692  C2   C1    aromatic  1.405  0.020  1.405
 692  C3   C2    aromatic  1.391  0.020  1.391
 692  C3   C4    aromatic  1.388  0.020  1.388
 692  C3   H3    single    0.930  0.020  1.080
 692  C4   C5    aromatic  1.386  0.020  1.386
 692  C4   H4    single    0.930  0.020  1.080
 692  C5   C6    aromatic  1.386  0.020  1.386
 692  C5   H5    single    0.930  0.020  1.080
 692  C6   H6    single    0.930  0.020  1.080
 692  C1   C6    aromatic  1.398  0.020  1.398
 692  C1   C7    single    1.470  0.020  1.470
 692  C7   S8    aromatic  1.733  0.020  1.733
 692  C11  C7    aromatic  1.370  0.020  1.370
 692  C11  C10   aromatic  1.417  0.020  1.417
 692  C11  H11   single    0.930  0.020  1.080
 692  C10  C9    aromatic  1.361  0.020  1.361
 692  C10  H10   single    0.930  0.020  1.080
 692  C9   H9    single    0.930  0.020  1.080
 692  S8   C9    aromatic  1.712  0.020  1.712
 692  C14  H121  single    0.970  0.020  1.090
 692  N13  H13   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
 692  H121  C14  H14A  107.47  3.000
 692  H121  C14  H14   107.58  3.000
 692  H14A  C14  H14   108.06  3.000
 692  H121  C14  N13   109.60  3.000
 692  H14A  C14  N13   114.15  3.000
 692  H14   C14  N13   109.75  3.000
 692  H13   N13  C12   108.94  3.000
 692  H13   N13  C14   109.75  3.000
 692  C12   N13  C14   112.92  3.000
 692  H12A  C12  H12   106.18  3.000
 692  H12A  C12  C2    109.54  3.000
 692  H12   C12  C2    110.63  3.000
 692  H12A  C12  N13   112.83  3.000
 692  H12   C12  N13   108.12  3.000
 692  C2    C12  N13   109.49  3.000
 692  C1    C2   C3    119.06  3.000
 692  C3    C2   C12   118.86  3.000
 692  C1    C2   C12   122.04  3.000
 692  H3    C3   C4    119.50  3.000
 692  H3    C3   C2    118.75  3.000
 692  C4    C3   C2    121.75  3.000
 692  H4    C4   C5    120.55  3.000
 692  H4    C4   C3    120.17  3.000
 692  C5    C4   C3    119.27  3.000
 692  H5    C5   C6    119.73  3.000
 692  H5    C5   C4    120.57  3.000
 692  C6    C5   C4    119.70  3.000
 692  H6    C6   C1    119.15  3.000
 692  C1    C6   C5    121.52  3.000
 692  H6    C6   C5    119.32  3.000
 692  C7    C1   C6    117.24  3.000
 692  C7    C1   C2    123.95  3.000
 692  C6    C1   C2    118.70  3.000
 692  S8    C7   C11   110.09  3.000
 692  C11   C7   C1    124.70  3.000
 692  S8    C7   C1    125.13  3.000
 692  H11   C11  C10   123.57  3.000
 692  H11   C11  C7    122.73  3.000
 692  C10   C11  C7    113.69  3.000
 692  H10   C10  C9    123.96  3.000
 692  H10   C10  C11   123.96  3.000
 692  C9    C10  C11   112.08  3.000
 692  H9    C9   S8    120.09  3.000
 692  S8    C9   C10   112.07  3.000
 692  H9    C9   C10   127.83  3.000
 692  C9    S8   C7     92.07  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
 692  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 692  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 692  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 692  CONST_06  C7   C1   C2   C3    180.00   0.0  0
 692  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 692  CONST_08  C1   C2   C3   C4      0.00   0.0  0
 692  CONST_09  C1   C6   C5   C4      0.00   0.0  0
 692  CONST_10  C7   C1   C6   C5    180.00   0.0  0
 692  CONST_13  C9   S8   C7   C1    180.00   0.0  0
 692  CONST_14  C10  C11  C7   C1    180.00   0.0  0
 692  CONST_15  C10  C9   S8   C7      0.00   0.0  0
 692  CONST_16  C9   C10  C11  C7      0.00   0.0  0
 692  CONST_17  C9   S8   C7   C11     0.00   0.0  0
 692  CONST_18  S8   C9   C10  C11     0.00   0.0  0
 692  CONST_19  S8   C7   C11  C10     0.00   0.0  0
 692  CONST_20  C6   C1   C2   C12   180.00   0.0  0
 692  CONST_21  C7   C1   C2   C12     0.00   0.0  0
 692  CONST_22  C4   C3   C2   C12   180.00   0.0  0
 692  CONST_23  H6   C6   C1   C2    180.00   0.0  0
 692  CONST_24  H4   C4   C3   C2    180.00   0.0  0
 692  CONST_25  H5   C5   C4   C3    180.00   0.0  0
 692  CONST_26  H3   C3   C4   C5    180.00   0.0  0
 692  CONST_27  H11  C11  C7   C1      0.00   0.0  0
 692  CONST_28  H9   C9   S8   C7    180.00   0.0  0
 692  CONST_29  H10  C10  C11  C7    180.00   0.0  0
 692  Var_01    C1   C2   C12  N13    75.40  30.0  2
 692  Var_02    C2   C12  N13  C14  -176.69  30.0  3
 692  Var_03    H14  C14  N13  C12  -176.14  30.0  3

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
 692  plan-1  C1   0.020
 692  plan-1  C7   0.020
 692  plan-1  C11  0.020
 692  plan-1  C10  0.020
 692  plan-1  C9   0.020
 692  plan-1  S8   0.020
 692  plan-1  H11  0.020
 692  plan-1  H10  0.020
 692  plan-1  H9   0.020
 692  plan-2  C12  0.020
 692  plan-2  C2   0.020
 692  plan-2  C3   0.020
 692  plan-2  C4   0.020
 692  plan-2  C5   0.020
 692  plan-2  C6   0.020
 692  plan-2  C1   0.020
 692  plan-2  C7   0.020
 692  plan-2  H3   0.020
 692  plan-2  H4   0.020
 692  plan-2  H5   0.020
 692  plan-2  H6   0.020

