# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:18:45 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: N-carbamimidoyl-N-methylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC(O)=O)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
 CRN  CRN  N-carbamimidoyl-N-methylglycine  ligand  17  9  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CRN
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
 CRN  O9    O  OC    -1  -0.735  -0.5770   0.0711   2.6842
 CRN  C7    C  C      0   0.409  -0.0865   0.3141   1.5616
 CRN  O8    O  O      0  -0.571   0.1473   1.4322   1.0699
 CRN  C5    C  CH2    0  -0.398   0.2071  -0.9243   0.6907
 CRN  N1    N  NT     0  -0.490   0.5337  -0.6338  -0.6848
 CRN  C4    C  CH3    0  -0.530   1.9002  -0.2599  -0.9671
 CRN  C2    C  C      0   0.620  -0.4964  -0.1980  -1.4773
 CRN  N6    N  N      0  -0.794  -1.7112  -0.5000  -1.1716
 CRN  N3    N  NH2    0  -0.831  -0.1293   0.4432  -2.6353
 CRN  H51   H  HCH2   0   0.274  -0.6343  -1.6167   0.7366
 CRN  H52   H  HCH2   0   0.260   1.0602  -1.4516   1.1278
 CRN  H41   H  HCH3   0   0.271   2.5609  -0.8422  -0.3272
 CRN  H42   H  HCH3   0   0.246   2.1729  -0.5036  -1.9941
 CRN  H43   H  HCH3   0   0.183   2.1096   0.7987  -0.7894
 CRN  HN6   H  H      0   0.294  -2.3472  -0.1280  -1.8672
 CRN  HN31  H  HNH2   0   0.404  -0.8913   0.8619  -3.1404
 CRN  HN32  H  HNH2   0   0.389   0.6734   1.0467  -2.6127

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
 CRN  O9  C7    deloc   1.249  0.020  1.249
 CRN  C7  O8    deloc   1.244  0.020  1.244
 CRN  C7  C5    single  1.542  0.020  1.542
 CRN  C5  N1    single  1.443  0.020  1.443
 CRN  C5  H51   single  0.970  0.020  1.090
 CRN  C5  H52   single  0.970  0.020  1.090
 CRN  N1  C4    single  1.445  0.020  1.445
 CRN  N1  C2    single  1.371  0.020  1.371
 CRN  C4  H41   single  0.970  0.020  1.090
 CRN  C4  H42   single  0.970  0.020  1.090
 CRN  C4  H43   single  0.970  0.020  1.090
 CRN  C2  N6    double  1.288  0.020  1.288
 CRN  C2  N3    single  1.374  0.020  1.374
 CRN  N6  HN6   single  0.890  0.020  1.040
 CRN  N3  HN31  single  0.890  0.020  1.040
 CRN  N3  HN32  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
 CRN  C5    C7  O8    117.57  3.000
 CRN  C5    C7  O9    115.22  3.000
 CRN  O8    C7  O9    127.17  3.000
 CRN  H52   C5  H51   106.18  3.000
 CRN  H52   C5  N1    107.54  3.000
 CRN  H51   C5  N1    110.03  3.000
 CRN  H52   C5  C7    108.05  3.000
 CRN  H51   C5  C7    109.83  3.000
 CRN  N1    C5  C7    114.81  3.000
 CRN  C2    N1  C4    121.04  3.000
 CRN  C2    N1  C5    116.41  3.000
 CRN  C4    N1  C5    116.90  3.000
 CRN  H43   C4  H42   108.76  3.000
 CRN  H43   C4  H41   107.82  3.000
 CRN  H42   C4  H41   106.40  3.000
 CRN  H43   C4  N1    113.57  3.000
 CRN  H42   C4  N1    111.28  3.000
 CRN  H41   C4  N1    108.72  3.000
 CRN  N3    C2  N6    124.15  3.000
 CRN  N3    C2  N1    115.78  3.000
 CRN  N6    C2  N1    119.79  3.000
 CRN  HN6   N6  C2    110.05  3.000
 CRN  HN32  N3  HN31  111.52  3.000
 CRN  HN32  N3  C2    118.36  3.000
 CRN  HN31  N3  C2    114.54  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
 CRN  CONST_03  N6    C2  N1  C4  180.00   0.0  0
 CRN  CONST_04  N3    C2  N1  C4    0.00   0.0  0
 CRN  CONST_05  HN6   N6  C2  N1  180.00   0.0  0
 CRN  CONST_06  HN31  N3  C2  N1  180.00   0.0  0
 CRN  Var_01    N1    C5  C7  O9  168.92  30.0  3
 CRN  Var_02    C4    N1  C5  C7   82.38  30.0  3
 CRN  Var_03    H41   C4  N1  C5   36.88  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
 CRN  plan-1  C5    0.020
 CRN  plan-1  N1    0.020
 CRN  plan-1  C4    0.020
 CRN  plan-1  C2    0.020
 CRN  plan-1  N6    0.020
 CRN  plan-1  N3    0.020
 CRN  plan-1  HN6   0.020
 CRN  plan-1  HN31  0.020
 CRN  plan-1  HN32  0.020
 CRN  plan-2  O9    0.020
 CRN  plan-2  C7    0.020
 CRN  plan-2  O8    0.020
 CRN  plan-2  C5    0.020

