# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 12:36:51 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-[3-(carbamoylamino)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(NC(N)=O)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
 LJA  LJA  N-[3-(carbamoylamino)phenyl]acetamide  ligand  25  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LJA
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
 LJA  N1   N  NH1   0  -0.739   2.6768  -0.2863  -0.0496
 LJA  N3   N  NH2   0  -0.842  -4.0695   1.7071  -0.3779
 LJA  C4   C  CR16  0  -0.367   1.0851  -2.0473   0.1153
 LJA  C5   C  CR16  0  -0.237  -0.2191  -2.5006   0.1745
 LJA  C6   C  CR16  0  -0.330  -1.2984  -1.6294   0.1306
 LJA  C7   C  CR6   0   0.417  -1.0497  -0.2629   0.0155
 LJA  C8   C  CR16  0  -0.442   0.2648   0.2094  -0.0441
 LJA  C2   C  C     0   0.514   3.2148   0.9562  -0.1634
 LJA  C3   C  CR6   0   0.389   1.3360  -0.6767   0.0086
 LJA  C9   C  C     0   0.660  -3.3546   0.5531  -0.4132
 LJA  O1   O  O     0  -0.470   2.5556   1.9777  -0.2381
 LJA  O2   O  O     0  -0.511  -3.8200  -0.5045  -0.8075
 LJA  H1   H  HNH1  0   0.412   3.3348  -1.0483  -0.0002
 LJA  H2   H  HNH2  0   0.400  -3.7675   2.4879   0.1811
 LJA  H3   H  HNH2  0   0.402  -5.0649   1.6296  -0.5015
 LJA  H4   H  HCR6  0   0.267   1.9073  -2.7513   0.1533
 LJA  H5   H  HCR6  0   0.259  -0.4037  -3.5632   0.2641
 LJA  H6   H  HCR6  0   0.270  -2.3033  -2.0130   0.1946
 LJA  H7   H  HCR6  0   0.291   0.4363   1.2704  -0.1381
 LJA  H8   H  HCH3  0   0.253   5.1766   0.0177  -0.3821
 LJA  H9   H  HCH3  0   0.270   5.0717   1.7068  -0.8978
 LJA  H10  H  HCH3  0   0.277   5.0739   1.3087   0.8143
 LJA  H11  H  HNH1  0   0.406  -1.7339   1.6505   0.1494
 LJA  N2   N  NH1   0  -0.767  -2.0533   0.7059  -0.0004
 LJA  C1   C  CH3   0  -0.782   4.7211   0.9824  -0.1653

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
 LJA  O2  C9   double    1.221  0.020  1.221
 LJA  N2  C9   single    1.374  0.020  1.374
 LJA  N2  C7   single    1.395  0.020  1.395
 LJA  C9  N3   single    1.358  0.020  1.358
 LJA  C7  C6   aromatic  1.394  0.020  1.394
 LJA  C7  C8   aromatic  1.398  0.020  1.398
 LJA  C6  C5   aromatic  1.388  0.020  1.388
 LJA  C8  C3   aromatic  1.391  0.020  1.391
 LJA  C5  C4   aromatic  1.382  0.020  1.382
 LJA  C3  C4   aromatic  1.398  0.020  1.398
 LJA  C3  N1   single    1.398  0.020  1.398
 LJA  N1  C2   single    1.359  0.020  1.359
 LJA  C2  O1   double    1.218  0.020  1.218
 LJA  C2  C1   single    1.507  0.020  1.507
 LJA  N1  H1   single    0.860  0.020  1.020
 LJA  N3  H2   single    0.890  0.020  1.040
 LJA  N3  H3   single    0.890  0.020  1.040
 LJA  C4  H4   single    0.930  0.020  1.080
 LJA  C5  H5   single    0.930  0.020  1.080
 LJA  C6  H6   single    0.930  0.020  1.080
 LJA  C8  H7   single    0.930  0.020  1.080
 LJA  C1  H8   single    0.970  0.020  1.090
 LJA  C1  H9   single    0.970  0.020  1.090
 LJA  C1  H10  single    0.970  0.020  1.090
 LJA  N2  H11  single    0.860  0.020  1.020

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
 LJA  H1   N1  C3  114.40  3.000
 LJA  H1   N1  C2  115.91  3.000
 LJA  C3   N1  C2  129.70  3.000
 LJA  H3   N3  H2  115.14  3.000
 LJA  H3   N3  C9  116.89  3.000
 LJA  H2   N3  C9  121.04  3.000
 LJA  H4   C4  C3  120.25  3.000
 LJA  H4   C4  C5  120.12  3.000
 LJA  C3   C4  C5  119.63  3.000
 LJA  H5   C5  C6  119.10  3.000
 LJA  H5   C5  C4  119.12  3.000
 LJA  C6   C5  C4  121.78  3.000
 LJA  H6   C6  C7  121.35  3.000
 LJA  H6   C6  C5  120.00  3.000
 LJA  C7   C6  C5  118.64  3.000
 LJA  N2   C7  C8  116.19  3.000
 LJA  C8   C7  C6  120.16  3.000
 LJA  N2   C7  C6  123.61  3.000
 LJA  H7   C8  C3  120.48  3.000
 LJA  H7   C8  C7  119.04  3.000
 LJA  C3   C8  C7  120.48  3.000
 LJA  O1   C2  C1  121.76  3.000
 LJA  C1   C2  N1  114.33  3.000
 LJA  O1   C2  N1  123.90  3.000
 LJA  C8   C3  C4  119.29  3.000
 LJA  C4   C3  N1  116.71  3.000
 LJA  C8   C3  N1  124.00  3.000
 LJA  O2   C9  N2  123.68  3.000
 LJA  N2   C9  N3  113.35  3.000
 LJA  O2   C9  N3  122.95  3.000
 LJA  H11  N2  C9  116.67  3.000
 LJA  H11  N2  C7  114.90  3.000
 LJA  C9   N2  C7  127.42  3.000
 LJA  H10  C1  H9  107.52  3.000
 LJA  H10  C1  H8  107.97  3.000
 LJA  H9   C1  H8  108.72  3.000
 LJA  H10  C1  C2  109.11  3.000
 LJA  H9   C1  C2  109.55  3.000
 LJA  H8   C1  C2  113.77  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
 LJA  CONST_01  C7   C6  C5  C4    0.00   0.0  0
 LJA  CONST_02  C7   C8  C3  C4    0.00   0.0  0
 LJA  CONST_03  C8   C7  C6  C5    0.00   0.0  0
 LJA  CONST_04  C8   C3  C4  C5    0.00   0.0  0
 LJA  CONST_05  C3   C8  C7  C6    0.00   0.0  0
 LJA  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 LJA  CONST_07  C7   C8  C3  N1  180.00   0.0  0
 LJA  CONST_08  C5   C4  C3  N1  180.00   0.0  0
 LJA  CONST_09  N2   C7  C6  C5  180.00   0.0  0
 LJA  CONST_10  N2   C7  C8  C3  180.00   0.0  0
 LJA  CONST_11  H6   C6  C5  C4  180.00   0.0  0
 LJA  CONST_12  H7   C8  C3  C4  180.00   0.0  0
 LJA  CONST_13  H4   C4  C5  C6  180.00   0.0  0
 LJA  CONST_14  H5   C5  C6  C7  180.00   0.0  0
 LJA  CONST_15  C2   N1  C3  C4  180.00   0.0  0
 LJA  CONST_18  C2   N1  C3  C8    0.00   0.0  0
 LJA  CONST_19  H1   N1  C3  C4    0.00   0.0  0
 LJA  CONST_20  H11  N2  C7  C6  180.00   0.0  0
 LJA  CONST_21  O2   C9  N2  C7    0.00   0.0  0
 LJA  CONST_22  C3   N1  C2  C1  180.00   0.0  0
 LJA  CONST_23  O1   C2  N1  C3    0.00   0.0  0
 LJA  CONST_24  C7   N2  C9  N3  180.00   0.0  0
 LJA  CONST_26  H3   N3  C9  O2    0.00   0.0  0
 LJA  Var_01    H8   C1  C2  N1   17.78  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
 LJA  plan-1  N1   0.020
 LJA  plan-1  C4   0.020
 LJA  plan-1  C5   0.020
 LJA  plan-1  C6   0.020
 LJA  plan-1  C7   0.020
 LJA  plan-1  C8   0.020
 LJA  plan-1  C3   0.020
 LJA  plan-1  H4   0.020
 LJA  plan-1  H5   0.020
 LJA  plan-1  H6   0.020
 LJA  plan-1  H7   0.020
 LJA  plan-1  N2   0.020
 LJA  plan-2  N1   0.020
 LJA  plan-2  C2   0.020
 LJA  plan-2  C3   0.020
 LJA  plan-2  O1   0.020
 LJA  plan-2  H1   0.020
 LJA  plan-2  C1   0.020
 LJA  plan-3  N3   0.020
 LJA  plan-3  C7   0.020
 LJA  plan-3  C9   0.020
 LJA  plan-3  O2   0.020
 LJA  plan-3  H2   0.020
 LJA  plan-3  H3   0.020
 LJA  plan-3  H11  0.020
 LJA  plan-3  N2   0.020

