# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:17:24 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: N-[3-(aminomethyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(CN)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
 463  463  N-[3-(aminomethyl)phenyl]acetamide  ligand  24  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_463
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
 463  C4   C  CR16  0  -0.231   1.2584   2.3118  -0.2689
 463  C5   C  CR16  0  -0.326   2.2221   1.3163  -0.3461
 463  C6   C  CR6   0   0.090   1.8507  -0.0192  -0.2340
 463  C7   C  CH2   0  -0.329   2.8973  -1.0998  -0.3619
 463  C8   C  CR16  0  -0.360   0.5133  -0.3517  -0.0346
 463  O    O  O     0  -0.475  -1.9696  -1.8629   0.2808
 463  C1   C  C     0   0.511  -2.4954  -0.7647   0.3413
 463  C    C  CH3   0  -0.783  -3.9868  -0.6075   0.5041
 463  C2   C  CR6   0   0.390  -0.4561   0.6483   0.0459
 463  C3   C  CR16  0  -0.363  -0.0719   1.9863  -0.0740
 463  H1   H  HCR6  0   0.256   1.5441   3.3523  -0.3541
 463  H2   H  HCR6  0   0.245   3.2631   1.5795  -0.4916
 463  H3   H  HNH2  0   0.356   3.2225  -3.0309   0.1483
 463  H4   H  HNH2  0   0.344   2.6222  -2.1414   1.3585
 463  H6   H  HCH2  0   0.243   2.9898  -1.3621  -1.4203
 463  H7   H  HCH2  0   0.215   3.8689  -0.6746  -0.0762
 463  H8   H  HCR6  0   0.271   0.2485  -1.3905   0.0679
 463  H9   H  HCH3  0   0.254  -4.2976   0.4040   0.7578
 463  H10  H  HCH3  0   0.275  -4.4779  -0.8892  -0.4288
 463  H11  H  HCH3  0   0.269  -4.3421  -1.2868   1.2769
 463  H12  H  HNH1  0   0.413  -2.3833   1.2425   0.3180
 463  H13  H  HCR6  0   0.266  -0.8163   2.7714  -0.0102
 463  N    N  NH1   0  -0.736  -1.8202   0.4093   0.2492
 463  N1   N  NH2   0  -0.795   2.5486  -2.3075   0.3626

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
 463  C   C1   single    1.508  0.020  1.508
 463  C1  N    single    1.357  0.020  1.357
 463  C1  O    double    1.219  0.020  1.219
 463  N   C2   single    1.400  0.020  1.400
 463  C2  C3   aromatic  1.397  0.020  1.397
 463  C2  C8   aromatic  1.395  0.020  1.395
 463  C3  C4   aromatic  1.383  0.020  1.383
 463  C8  C6   aromatic  1.392  0.020  1.392
 463  C4  C5   aromatic  1.388  0.020  1.388
 463  C6  C5   aromatic  1.391  0.020  1.391
 463  C6  C7   single    1.510  0.020  1.510
 463  C7  N1   single    1.451  0.020  1.451
 463  C4  H1   single    0.930  0.020  1.080
 463  C5  H2   single    0.930  0.020  1.080
 463  N1  H3   single    0.890  0.020  1.040
 463  N1  H4   single    0.890  0.020  1.040
 463  C7  H6   single    0.970  0.020  1.090
 463  C7  H7   single    0.970  0.020  1.090
 463  C8  H8   single    0.930  0.020  1.080
 463  C   H9   single    0.970  0.020  1.090
 463  C   H10  single    0.970  0.020  1.090
 463  C   H11  single    0.970  0.020  1.090
 463  N   H12  single    0.860  0.020  1.020
 463  C3  H13  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
 463  H1   C4  C3   119.42  3.000
 463  H1   C4  C5   120.13  3.000
 463  C3   C4  C5   120.46  3.000
 463  H2   C5  C6   120.04  3.000
 463  H2   C5  C4   120.03  3.000
 463  C6   C5  C4   119.93  3.000
 463  C8   C6  C7   120.46  3.000
 463  C7   C6  C5   119.69  3.000
 463  C8   C6  C5   119.83  3.000
 463  H7   C7  H6   105.64  3.000
 463  H7   C7  N1   113.89  3.000
 463  H6   C7  N1   107.68  3.000
 463  H7   C7  C6   108.30  3.000
 463  H6   C7  C6   108.18  3.000
 463  N1   C7  C6   112.76  3.000
 463  H8   C8  C2   121.00  3.000
 463  H8   C8  C6   118.69  3.000
 463  C2   C8  C6   120.30  3.000
 463  N    C1  C    114.14  3.000
 463  N    C1  O    124.14  3.000
 463  C    C1  O    121.71  3.000
 463  H11  C   H10  107.40  3.000
 463  H11  C   H9   108.74  3.000
 463  H10  C   H9   108.10  3.000
 463  H11  C   C1   109.53  3.000
 463  H10  C   C1   109.02  3.000
 463  H9   C   C1   113.85  3.000
 463  C3   C2  N    116.36  3.000
 463  C3   C2  C8   119.36  3.000
 463  N    C2  C8   124.28  3.000
 463  H13  C3  C2   119.98  3.000
 463  H13  C3  C4   119.89  3.000
 463  C2   C3  C4   120.12  3.000
 463  H12  N   C2   114.40  3.000
 463  H12  N   C1   115.62  3.000
 463  C2   N   C1   129.96  3.000
 463  H4   N1  H3   106.10  3.000
 463  H4   N1  C7   109.70  3.000
 463  H3   N1  C7   109.23  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
 463  CONST_01  C8   C2  C3  C4    0.00   0.0  0
 463  CONST_02  C8   C6  C5  C4    0.00   0.0  0
 463  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 463  CONST_04  C2   C8  C6  C5    0.00   0.0  0
 463  CONST_05  C3   C2  C8  C6    0.00   0.0  0
 463  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 463  CONST_07  N    C2  C3  C4  180.00   0.0  0
 463  CONST_08  C7   C6  C5  C4  180.00   0.0  0
 463  CONST_09  N    C2  C8  C6  180.00   0.0  0
 463  CONST_10  C2   C8  C6  C7  180.00   0.0  0
 463  CONST_11  H13  C3  C4  C5  180.00   0.0  0
 463  CONST_12  H8   C8  C6  C5  180.00   0.0  0
 463  CONST_13  H1   C4  C5  C6  180.00   0.0  0
 463  CONST_14  H2   C5  C6  C8  180.00   0.0  0
 463  CONST_15  C1   N   C2  C8    0.00   0.0  0
 463  CONST_16  C3   C2  N   C1  180.00   0.0  0
 463  CONST_17  H12  N   C2  C8  180.00   0.0  0
 463  CONST_18  C2   N   C1  O     0.00   0.0  0
 463  CONST_19  C2   N   C1  C   180.00   0.0  0
 463  Var_01    N1   C7  C6  C5  152.75  30.0  2
 463  Var_02    H3   N1  C7  C6  172.97  30.0  3
 463  Var_03    H9   C   C1  O   167.49  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
 463  plan-1  C4   0.020
 463  plan-1  C5   0.020
 463  plan-1  C6   0.020
 463  plan-1  C7   0.020
 463  plan-1  C8   0.020
 463  plan-1  C2   0.020
 463  plan-1  C3   0.020
 463  plan-1  H1   0.020
 463  plan-1  H2   0.020
 463  plan-1  H8   0.020
 463  plan-1  H13  0.020
 463  plan-1  N    0.020
 463  plan-2  O    0.020
 463  plan-2  C1   0.020
 463  plan-2  C    0.020
 463  plan-2  C2   0.020
 463  plan-2  H12  0.020
 463  plan-2  N    0.020

