# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:35:27 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-(aminomethyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)C(N)=N
#
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
 00S  00S  4-(aminomethyl)benzenecarboximidamide  ligand  22  11  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_00S
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
 00S  N23   N  NH2   0  -0.796   3.8956   0.7264   0.4653
 00S  C16   C  CH2   0  -0.328   3.1965  -0.2669  -0.3269
 00S  C17   C  CR6   0   0.074   1.6986  -0.1895  -0.1723
 00S  C22   C  CR16  0  -0.287   0.9095  -1.2856  -0.5211
 00S  C21   C  CR16  0  -0.262  -0.4694  -1.2351  -0.4256
 00S  C24   C  CR6   0   0.032  -1.1089  -0.0801   0.0234
 00S  C27   C  C     0   0.329  -2.5934  -0.0538   0.1246
 00S  N35   N  N     0  -0.653  -3.2208  -1.1598   0.2545
 00S  N34   N  NH2   0  -0.823  -3.1580   1.1906   0.1175
 00S  C19   C  CR16  0  -0.277  -0.3233   1.0116   0.3839
 00S  C18   C  CR16  0  -0.283   1.0610   0.9567   0.2875
 00S  HN23  H  HNH2  0   0.345   3.8426   0.4807   1.4460
 00S  H16   H  HCH2  0   0.246   3.4387  -0.0869  -1.3788
 00S  H16A  H  HCH2  0   0.217   3.5109  -1.3001  -0.1245
 00S  H22   H  HCR6  0   0.248   1.3826  -2.1948  -0.8742
 00S  H21   H  HCR6  0   0.251  -1.0617  -2.0965  -0.7043
 00S  HN35  H  H     0   0.322  -4.2260  -1.0098   0.2765
 00S  HN34  H  HNH2  0   0.394  -2.6828   1.9268  -0.3782
 00S  HN3A  H  HNH2  0   0.390  -4.1617   1.2401   0.0414
 00S  H19   H  HCR6  0   0.253  -0.7802   1.9156   0.7665
 00S  H18   H  HCR6  0   0.251   1.6506   1.8144   0.5819
 00S  H2    H  HNH2  0   0.357   4.8782   0.7095   0.2264

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
 00S  C16  N23   single    1.450  0.020  1.450
 00S  N23  HN23  single    0.890  0.020  1.040
 00S  C16  C17   single    1.508  0.020  1.508
 00S  C16  H16   single    0.970  0.020  1.090
 00S  C16  H16A  single    0.970  0.020  1.090
 00S  C17  C18   aromatic  1.390  0.020  1.390
 00S  C17  C22   aromatic  1.395  0.020  1.395
 00S  C22  C21   aromatic  1.383  0.020  1.383
 00S  C22  H22   single    0.930  0.020  1.080
 00S  C21  C24   aromatic  1.395  0.020  1.395
 00S  C21  H21   single    0.930  0.020  1.080
 00S  C19  C24   aromatic  1.392  0.020  1.392
 00S  C24  C27   single    1.488  0.020  1.488
 00S  C27  N35   double    1.278  0.020  1.278
 00S  C27  N34   single    1.367  0.020  1.367
 00S  N35  HN35  single    0.890  0.020  1.040
 00S  N34  HN34  single    0.890  0.020  1.040
 00S  N34  HN3A  single    0.890  0.020  1.040
 00S  C18  C19   aromatic  1.389  0.020  1.389
 00S  C19  H19   single    0.930  0.020  1.080
 00S  C18  H18   single    0.930  0.020  1.080
 00S  N23  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
 00S  H2    N23  HN23  106.00  3.000
 00S  H2    N23  C16   109.14  3.000
 00S  HN23  N23  C16   109.73  3.000
 00S  H16A  C16  H16   105.57  3.000
 00S  H16A  C16  C17   108.28  3.000
 00S  H16   C16  C17   108.05  3.000
 00S  H16A  C16  N23   113.93  3.000
 00S  H16   C16  N23   107.80  3.000
 00S  C17   C16  N23   112.81  3.000
 00S  C18   C17  C22   118.12  3.000
 00S  C22   C17  C16   119.73  3.000
 00S  C18   C17  C16   122.14  3.000
 00S  H22   C22  C21   119.22  3.000
 00S  H22   C22  C17   119.58  3.000
 00S  C21   C22  C17   121.20  3.000
 00S  H21   C21  C24   119.43  3.000
 00S  H21   C21  C22   119.93  3.000
 00S  C24   C21  C22   120.64  3.000
 00S  C19   C24  C27   122.10  3.000
 00S  C27   C24  C21   119.60  3.000
 00S  C19   C24  C21   118.29  3.000
 00S  N34   C27  N35   125.85  3.000
 00S  N34   C27  C24   115.33  3.000
 00S  N35   C27  C24   118.77  3.000
 00S  HN35  N35  C27   111.09  3.000
 00S  HN3A  N34  HN34  113.40  3.000
 00S  HN3A  N34  C27   117.17  3.000
 00S  HN34  N34  C27   118.26  3.000
 00S  H19   C19  C18   118.56  3.000
 00S  H19   C19  C24   120.53  3.000
 00S  C18   C19  C24   120.89  3.000
 00S  H18   C18  C19   119.55  3.000
 00S  H18   C18  C17   119.60  3.000
 00S  C19   C18  C17   120.85  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
 00S  CONST_01  C24   C19  C18  C17    0.00   0.0  0
 00S  CONST_02  C24   C21  C22  C17    0.00   0.0  0
 00S  CONST_03  C19   C18  C17  C22    0.00   0.0  0
 00S  CONST_04  C19   C24  C21  C22    0.00   0.0  0
 00S  CONST_05  C18   C17  C22  C21    0.00   0.0  0
 00S  CONST_06  C18   C19  C24  C21    0.00   0.0  0
 00S  CONST_07  C19   C18  C17  C16  180.00   0.0  0
 00S  CONST_08  C21   C22  C17  C16  180.00   0.0  0
 00S  CONST_09  C27   C24  C21  C22  180.00   0.0  0
 00S  CONST_10  C18   C19  C24  C27  180.00   0.0  0
 00S  CONST_11  H19   C19  C18  C17  180.00   0.0  0
 00S  CONST_12  H21   C21  C22  C17  180.00   0.0  0
 00S  CONST_13  H18   C18  C17  C22  180.00   0.0  0
 00S  CONST_14  H22   C22  C21  C24  180.00   0.0  0
 00S  CONST_15  HN35  N35  C27  C24  180.00   0.0  0
 00S  CONST_17  HN3A  N34  C27  C24  180.00   0.0  0
 00S  Var_01    C18   C17  C16  N23   20.58  30.0  2
 00S  Var_02    N35   C27  C24  C21   23.93  30.0  2
 00S  Var_03    HN23  N23  C16  C17   71.89  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
 00S  plan-1  C16   0.020
 00S  plan-1  C17   0.020
 00S  plan-1  C22   0.020
 00S  plan-1  C21   0.020
 00S  plan-1  C24   0.020
 00S  plan-1  C27   0.020
 00S  plan-1  C19   0.020
 00S  plan-1  C18   0.020
 00S  plan-1  H22   0.020
 00S  plan-1  H21   0.020
 00S  plan-1  H19   0.020
 00S  plan-1  H18   0.020
 00S  plan-2  C24   0.020
 00S  plan-2  C27   0.020
 00S  plan-2  N35   0.020
 00S  plan-2  N34   0.020
 00S  plan-2  HN35  0.020
 00S  plan-2  HN34  0.020
 00S  plan-2  HN3A  0.020

