# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:02:39 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: bis(carbamoylamino)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)NC(NC(N)=O)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
 1AL  1AL  bis(carbamoylamino)acetate  ligand  19  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AL
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
 1AL  C1    C  C      0   0.657   2.0394   0.8173   0.1879
 1AL  O2    O  O      0  -0.577   1.9990   1.0104   1.3987
 1AL  N3    N  NH2    0  -0.755   3.1040   1.2225  -0.5700
 1AL  N4    N  NH1    0  -0.682   1.0738   0.1686  -0.5048
 1AL  C5    C  C      0   0.377   0.0866  -2.0270   0.0318
 1AL  O6    O  OC    -1  -0.752  -0.8709  -2.6581  -0.4541
 1AL  O7    O  O      0  -0.456   1.1554  -2.4780   0.4687
 1AL  C8    C  CH1    0   0.004  -0.0536  -0.4753   0.1182
 1AL  C9    C  C      0   0.649  -1.8529   1.1448  -0.2668
 1AL  O10   O  O      0  -0.630  -1.3131   2.0241   0.3967
 1AL  N11   N  NH2    0  -0.790  -3.0486   1.3432  -0.9021
 1AL  N12   N  NH1    0  -0.610  -1.2965  -0.0718  -0.4719
 1AL  HN31  H  HNH2   0   0.406   3.7107   1.9067  -0.1497
 1AL  HN32  H  HNH2   0   0.400   2.9986   1.3185  -1.5669
 1AL  HN4   H  HNH1   0   0.361   1.2424  -0.0520  -1.4739
 1AL  H8    H  HCH1   0   0.250  -0.0241  -0.1973   1.1737
 1AL  H111  H  HNH2   0   0.392  -3.5885   0.5463  -1.1987
 1AL  H112  H  HNH2   0   0.402  -3.6030   2.1134  -0.5668
 1AL  H12   H  HNH1   0   0.355  -1.8082  -0.8120  -0.9294

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
 1AL  C1   O2    double  1.227  0.020  1.227
 1AL  C1   N3    single  1.368  0.020  1.368
 1AL  C1   N4    single  1.354  0.020  1.354
 1AL  N3   HN31  single  0.890  0.020  1.040
 1AL  N3   HN32  single  0.890  0.020  1.040
 1AL  N4   C8    single  1.440  0.020  1.440
 1AL  N4   HN4   single  0.860  0.020  1.020
 1AL  C5   O6    deloc   1.245  0.020  1.245
 1AL  C5   O7    deloc   1.240  0.020  1.240
 1AL  C5   C8    single  1.560  0.020  1.560
 1AL  C8   N12   single  1.434  0.020  1.434
 1AL  C8   H8    single  0.970  0.020  1.090
 1AL  C9   O10   double  1.227  0.020  1.227
 1AL  C9   N11   single  1.369  0.020  1.369
 1AL  C9   N12   single  1.353  0.020  1.353
 1AL  N11  H111  single  0.890  0.020  1.040
 1AL  N11  H112  single  0.890  0.020  1.040
 1AL  N12  H12   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
 1AL  N4    C1   N3    114.42  3.000
 1AL  N4    C1   O2    123.84  3.000
 1AL  N3    C1   O2    121.72  3.000
 1AL  HN32  N3   HN31  114.31  3.000
 1AL  HN32  N3   C1    119.68  3.000
 1AL  HN31  N3   C1    116.04  3.000
 1AL  HN4   N4   C8    116.68  3.000
 1AL  HN4   N4   C1    118.52  3.000
 1AL  C8    N4   C1    123.45  3.000
 1AL  C8    C5   O7    114.81  3.000
 1AL  C8    C5   O6    117.16  3.000
 1AL  O7    C5   O6    128.03  3.000
 1AL  H8    C8   N12   110.46  3.000
 1AL  H8    C8   C5    107.72  3.000
 1AL  N12   C8   C5    109.56  3.000
 1AL  H8    C8   N4    106.45  3.000
 1AL  N12   C8   N4    112.01  3.000
 1AL  C5    C8   N4    110.51  3.000
 1AL  N12   C9   N11   114.78  3.000
 1AL  N12   C9   O10   123.06  3.000
 1AL  N11   C9   O10   122.12  3.000
 1AL  H112  N11  H111  114.10  3.000
 1AL  H112  N11  C9    115.95  3.000
 1AL  H111  N11  C9    119.36  3.000
 1AL  H12   N12  C9    121.30  3.000
 1AL  H12   N12  C8    114.81  3.000
 1AL  C9    N12  C8    123.15  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
 1AL  CONST_01  C8   N4   C1   O2      0.00   0.0  0
 1AL  CONST_02  O10  C9   N12  C8      0.00   0.0  0
 1AL  CONST_03  C8   N4   C1   N3    180.00   0.0  0
 1AL  CONST_04  N11  C9   N12  C8    180.00   0.0  0
 1AL  CONST_07  HN4  N4   C1   O2    180.00   0.0  0
 1AL  CONST_10  H12  N12  C9   O10   180.00   0.0  0
 1AL  Var_01    C5   C8   N4   C1   -108.48  30.0  3
 1AL  Var_02    O6   C5   C8   N4   -126.85  30.0  2
 1AL  Var_03    C9   N12  C8   N4    -73.57  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
 1AL  plan-1  C1    0.020
 1AL  plan-1  O2    0.020
 1AL  plan-1  N3    0.020
 1AL  plan-1  N4    0.020
 1AL  plan-1  C8    0.020
 1AL  plan-1  HN31  0.020
 1AL  plan-1  HN32  0.020
 1AL  plan-1  HN4   0.020
 1AL  plan-2  C8    0.020
 1AL  plan-2  C9    0.020
 1AL  plan-2  O10   0.020
 1AL  plan-2  N11   0.020
 1AL  plan-2  N12   0.020
 1AL  plan-2  H111  0.020
 1AL  plan-2  H112  0.020
 1AL  plan-2  H12   0.020
 1AL  plan-3  C5    0.020
 1AL  plan-3  O6    0.020
 1AL  plan-3  O7    0.020
 1AL  plan-3  C8    0.020

