# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:37:50 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-carbamimidoylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)C(O)=O
#
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
 65K  65K  '4-carbamimidoylbenzoic acid'  ligand  19  12  .  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_65K
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
 65K  C26   C  C      0   0.398   2.8844   0.0321   0.0469
 65K  O27   O  O      0  -0.591   3.4316   1.1416   0.1916
 65K  C28   C  CR6    0  -0.102   1.3605   0.0247   0.0016
 65K  C29   C  CR16   0  -0.278   0.6339   1.2086   0.1155
 65K  C30   C  CR16   0  -0.265  -0.7500   1.2042   0.0718
 65K  C31   C  CR6    0   0.038  -1.4519   0.0091  -0.0779
 65K  C32   C  CR16   0  -0.283  -0.7294  -1.1772  -0.1956
 65K  C33   C  CR16   0  -0.276   0.6572  -1.1650  -0.1572
 65K  C34   C  C      0   0.333  -2.9399   0.0327  -0.1244
 65K  N35   N  N      0  -0.653  -3.5260   1.1076  -0.4926
 65K  N36   N  NH2    0  -0.823  -3.5539  -1.1457   0.1914
 65K  H291  H  HCR6   0   0.244   1.1612   2.1448   0.2431
 65K  H301  H  HCR6   0   0.247  -1.2993   2.1319   0.1634
 65K  H321  H  HCR6   0   0.251  -1.2408  -2.1205  -0.3420
 65K  H331  H  HCR6   0   0.246   1.2016  -2.0944  -0.2591
 65K  H351  H  H      0   0.322  -4.5367   1.0065  -0.4505
 65K  H361  H  HNH2   0   0.394  -3.0889  -1.7772   0.8226
 65K  OXT   O  OC    -1  -0.592   3.4497  -1.0723  -0.0648
 65K  H362  H  HNH2   0   0.390  -4.5551  -1.1300   0.3038

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
 65K  C26  C28   single    1.525  0.020  1.525
 65K  C26  O27   deloc     1.245  0.020  1.245
 65K  C28  C29   aromatic  1.394  0.020  1.394
 65K  C28  C33   aromatic  1.391  0.020  1.391
 65K  C29  C30   aromatic  1.385  0.020  1.385
 65K  C30  C31   aromatic  1.394  0.020  1.394
 65K  C31  C34   single    1.489  0.020  1.489
 65K  C31  C32   aromatic  1.394  0.020  1.394
 65K  C32  C33   aromatic  1.387  0.020  1.387
 65K  C34  N36   single    1.366  0.020  1.366
 65K  C34  N35   double    1.278  0.020  1.278
 65K  C29  H291  single    0.930  0.020  1.080
 65K  C30  H301  single    0.930  0.020  1.080
 65K  C32  H321  single    0.930  0.020  1.080
 65K  C33  H331  single    0.930  0.020  1.080
 65K  N35  H351  single    0.890  0.020  1.040
 65K  N36  H361  single    0.890  0.020  1.040
 65K  C26  OXT   deloc     1.246  0.020  1.246
 65K  N36  H362  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
 65K  OXT   C26  C28   116.53  3.000
 65K  OXT   C26  O27   126.93  3.000
 65K  C28   C26  O27   116.54  3.000
 65K  C33   C28  C29   118.18  3.000
 65K  C33   C28  C26   120.85  3.000
 65K  C29   C28  C26   120.97  3.000
 65K  H291  C29  C30   119.58  3.000
 65K  H291  C29  C28   119.38  3.000
 65K  C30   C29  C28   121.04  3.000
 65K  H301  C30  C31   119.24  3.000
 65K  H301  C30  C29   120.13  3.000
 65K  C31   C30  C29   120.63  3.000
 65K  C34   C31  C32   121.93  3.000
 65K  C32   C31  C30   118.53  3.000
 65K  C34   C31  C30   119.54  3.000
 65K  H321  C32  C33   118.91  3.000
 65K  H321  C32  C31   120.53  3.000
 65K  C33   C32  C31   120.55  3.000
 65K  H331  C33  C32   119.52  3.000
 65K  H331  C33  C28   119.41  3.000
 65K  C32   C33  C28   121.06  3.000
 65K  N36   C34  N35   125.87  3.000
 65K  N35   C34  C31   118.72  3.000
 65K  N36   C34  C31   115.37  3.000
 65K  H351  N35  C34   111.12  3.000
 65K  H362  N36  H361  113.50  3.000
 65K  H362  N36  C34   117.33  3.000
 65K  H361  N36  C34   118.59  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
 65K  CONST_01  C31   C30  C29  C28     0.00   0.0  0
 65K  CONST_02  C31   C32  C33  C28     0.00   0.0  0
 65K  CONST_03  C32   C33  C28  C29     0.00   0.0  0
 65K  CONST_04  C32   C31  C30  C29     0.00   0.0  0
 65K  CONST_05  C33   C28  C29  C30     0.00   0.0  0
 65K  CONST_06  C33   C32  C31  C30     0.00   0.0  0
 65K  CONST_07  C30   C29  C28  C26   180.00   0.0  0
 65K  CONST_08  C32   C33  C28  C26   180.00   0.0  0
 65K  CONST_09  C34   C31  C30  C29   180.00   0.0  0
 65K  CONST_10  C34   C31  C32  C33   180.00   0.0  0
 65K  CONST_11  H301  C30  C29  C28   180.00   0.0  0
 65K  CONST_12  H321  C32  C33  C28   180.00   0.0  0
 65K  CONST_13  H331  C33  C28  C29   180.00   0.0  0
 65K  CONST_14  H291  C29  C30  C31   180.00   0.0  0
 65K  CONST_16  H362  N36  C34  C31   180.00   0.0  0
 65K  CONST_17  H351  N35  C34  C31   180.00   0.0  0
 65K  Var_01    C29   C28  C26  O27     0.11  30.0  2
 65K  Var_02    N36   C34  C31  C30  -158.21  30.0  2

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
 65K  plan-1  C26   0.020
 65K  plan-1  C28   0.020
 65K  plan-1  C29   0.020
 65K  plan-1  C30   0.020
 65K  plan-1  C31   0.020
 65K  plan-1  C32   0.020
 65K  plan-1  C33   0.020
 65K  plan-1  C34   0.020
 65K  plan-1  H291  0.020
 65K  plan-1  H301  0.020
 65K  plan-1  H321  0.020
 65K  plan-1  H331  0.020
 65K  plan-2  C31   0.020
 65K  plan-2  C34   0.020
 65K  plan-2  N35   0.020
 65K  plan-2  N36   0.020
 65K  plan-2  H351  0.020
 65K  plan-2  H361  0.020
 65K  plan-2  H362  0.020
 65K  plan-3  C26   0.020
 65K  plan-3  O27   0.020
 65K  plan-3  C28   0.020
 65K  plan-3  OXT   0.020

