# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 22:06:45 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: N-carbamoyl-N-methylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC(O)=O)C(N)=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
 CMS  CMS  N-carbamoyl-N-methylglycine  ligand  17  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CMS
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
 CMS  C1    C  C     0   0.679  -0.4510  -0.0287   1.5310
 CMS  C2    C  CH3   0  -0.512   1.8920   0.0809   0.9622
 CMS  C3    C  CH2   0  -0.480   0.2255   0.9818  -0.6042
 CMS  C4    C  C     0   0.541  -0.0028  -0.1082  -1.6354
 CMS  N1    N  NH2   0  -0.847  -1.7444   0.2368   1.2088
 CMS  N3    N  NT    0  -0.455   0.5183   0.4656   0.7001
 CMS  O1    O  O     0  -0.428  -0.0447  -1.2833  -1.3820
 CMS  O2    O  OH1   0  -0.588  -0.1532   0.4038  -2.8474
 CMS  O3    O  O     0  -0.542  -0.1626  -0.6302   2.5603
 CMS  H21   H  HCH3  0   0.252   2.1268   0.1840   2.0179
 CMS  H22   H  HCH3  0   0.233   2.1061  -0.9460   0.6580
 CMS  H23   H  HCH3  0   0.241   2.5527   0.7453   0.4091
 CMS  H31   H  HCH2  0   0.306  -0.6361   1.6550  -0.5927
 CMS  H32   H  HCH2  0   0.315   1.0565   1.6064  -0.9380
 CMS  HN11  H  HNH2  0   0.400  -2.4447  -0.2121   1.7741
 CMS  HN12  H  HNH2  0   0.401  -2.0497   0.5033   0.2907
 CMS  HO2   H  HOH1  0   0.486  -0.3079  -0.2995  -3.4963

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
 CMS  C1  N1    single  1.359  0.020  1.359
 CMS  C1  N3    single  1.369  0.020  1.369
 CMS  C1  O3    double  1.227  0.020  1.227
 CMS  C2  N3    single  1.450  0.020  1.450
 CMS  C2  H21   single  0.970  0.020  1.090
 CMS  C2  H22   single  0.970  0.020  1.090
 CMS  C2  H23   single  0.970  0.020  1.090
 CMS  C3  C4    single  1.518  0.020  1.518
 CMS  C3  N3    single  1.433  0.020  1.433
 CMS  C3  H31   single  0.970  0.020  1.090
 CMS  C3  H32   single  0.970  0.020  1.090
 CMS  C4  O1    double  1.203  0.020  1.203
 CMS  C4  O2    single  1.324  0.020  1.324
 CMS  N1  HN11  single  0.890  0.020  1.040
 CMS  N1  HN12  single  0.890  0.020  1.040
 CMS  O2  HO2   single  0.850  0.020  0.980

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
 CMS  O3    C1  N3    121.33  3.000
 CMS  O3    C1  N1    121.23  3.000
 CMS  N3    C1  N1    117.34  3.000
 CMS  H23   C2  H22   108.27  3.000
 CMS  H23   C2  H21   107.75  3.000
 CMS  H22   C2  H21   108.51  3.000
 CMS  H23   C2  N3    108.74  3.000
 CMS  H22   C2  N3    112.63  3.000
 CMS  H21   C2  N3    110.80  3.000
 CMS  H32   C3  H31   104.52  3.000
 CMS  H32   C3  N3    109.20  3.000
 CMS  H31   C3  N3    111.91  3.000
 CMS  H32   C3  C4    108.52  3.000
 CMS  H31   C3  C4    109.32  3.000
 CMS  N3    C3  C4    112.98  3.000
 CMS  O2    C4  O1    124.51  3.000
 CMS  O2    C4  C3    111.17  3.000
 CMS  O1    C4  C3    124.31  3.000
 CMS  HN12  N1  HN11  114.89  3.000
 CMS  HN12  N1  C1    123.94  3.000
 CMS  HN11  N1  C1    116.25  3.000
 CMS  C3    N3  C2    116.97  3.000
 CMS  C3    N3  C1    122.54  3.000
 CMS  C2    N3  C1    117.71  3.000
 CMS  HO2   O2  C4    110.50  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
 CMS  CONST_01  O3    C1  N3  C2    0.00   0.0  0
 CMS  CONST_02  O3    C1  N3  C3  180.00   0.0  0
 CMS  CONST_03  N1    C1  N3  C2  180.00   0.0  0
 CMS  CONST_04  N1    C1  N3  C3    0.00   0.0  0
 CMS  CONST_05  HN11  N1  C1  O3    0.00   0.0  0
 CMS  CONST_07  HO2   O2  C4  C3  180.00   0.0  0
 CMS  Var_01    C4    C3  N3  C1  -77.84  30.0  2
 CMS  Var_02    O1    C4  C3  N3    5.69  30.0  3
 CMS  Var_03    H21   C2  N3  C1  -46.69  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
 CMS  plan-1  C1    0.020
 CMS  plan-1  C2    0.020
 CMS  plan-1  C3    0.020
 CMS  plan-1  N1    0.020
 CMS  plan-1  N3    0.020
 CMS  plan-1  O3    0.020
 CMS  plan-1  HN11  0.020
 CMS  plan-1  HN12  0.020
 CMS  plan-2  C3    0.020
 CMS  plan-2  C4    0.020
 CMS  plan-2  O1    0.020
 CMS  plan-2  O2    0.020
 CMS  plan-2  HO2   0.020

