# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 07:36:24 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: N-carbamoyl-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)NCCC(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
 URP  URP  'N-carbamoyl-beta-alanine '  ligand  17  9  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_URP
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
 URP  O2    O  O     0  -0.541   2.5729   1.2871   0.3477
 URP  C2    C  C     0   0.664   2.4635   0.0931   0.0922
 URP  N3    N  NH2   0  -0.843   3.5423  -0.7183  -0.1004
 URP  N1    N  NH1   0  -0.665   1.2566  -0.5207  -0.0413
 URP  C6    C  CH2   0  -0.231   0.0313   0.2448  -0.0870
 URP  C5    C  CH2   0  -0.615  -1.1517  -0.6960   0.0611
 URP  C4    C  C     0   0.555  -2.4701   0.0251   0.0441
 URP  O42   O  OH1   0  -0.594  -3.4926  -0.8187   0.1247
 URP  O41   O  O     0  -0.444  -2.6039   1.2211  -0.0283
 URP  HN31  H  HNH2  0   0.393   4.4315  -0.3624   0.2073
 URP  HN32  H  HNH2  0   0.393   3.4400  -1.7169  -0.0243
 URP  HN1   H  HNH1  0   0.392   1.2384  -1.4293  -0.4778
 URP  H61   H  HCH2  0   0.246   0.0336   0.9675   0.7279
 URP  H62   H  HCH2  0   0.233  -0.0544   0.8110  -1.0202
 URP  H51   H  HCH2  0   0.285  -1.1586  -1.4429  -0.7390
 URP  H52   H  HCH2  0   0.291  -1.0772  -1.2585   0.9969
 URP  H42   H  HOH1  0   0.481  -4.3284  -0.3284   0.1206

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
 URP  O2   C2    double  1.226  0.020  1.226
 URP  C2   N3    single  1.364  0.020  1.364
 URP  C2   N1    single  1.361  0.020  1.361
 URP  N3   HN31  single  0.890  0.020  1.040
 URP  N3   HN32  single  0.890  0.020  1.040
 URP  N1   C6    single  1.445  0.020  1.445
 URP  N1   HN1   single  0.890  0.020  1.040
 URP  C6   C5    single  1.519  0.020  1.519
 URP  C6   H61   single  0.970  0.020  1.090
 URP  C6   H62   single  0.970  0.020  1.090
 URP  C5   C4    single  1.503  0.020  1.503
 URP  C5   H51   single  0.970  0.020  1.090
 URP  C5   H52   single  0.970  0.020  1.090
 URP  C4   O42   single  1.328  0.020  1.328
 URP  C4   O41   double  1.206  0.020  1.206
 URP  O42  H42   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
 URP  N1    C2   N3    114.81  3.000
 URP  N1    C2   O2    122.61  3.000
 URP  N3    C2   O2    122.58  3.000
 URP  HN32  N3   HN31  114.69  3.000
 URP  HN32  N3   C2    119.94  3.000
 URP  HN31  N3   C2    116.46  3.000
 URP  HN1   N1   C6    116.64  3.000
 URP  HN1   N1   C2    117.71  3.000
 URP  C6    N1   C2    121.07  3.000
 URP  H62   C6   H61   107.14  3.000
 URP  H62   C6   C5    110.02  3.000
 URP  H61   C6   C5    109.86  3.000
 URP  H62   C6   N1    111.54  3.000
 URP  H61   C6   N1    109.02  3.000
 URP  C5    C6   N1    109.22  3.000
 URP  H52   C5   H51   105.95  3.000
 URP  H52   C5   C4    108.42  3.000
 URP  H51   C5   C4    108.28  3.000
 URP  H52   C5   C6    110.41  3.000
 URP  H51   C5   C6    110.88  3.000
 URP  C4    C5   C6    112.64  3.000
 URP  O41   C4   O42   123.26  3.000
 URP  O41   C4   C5    125.04  3.000
 URP  O42   C4   C5    111.71  3.000
 URP  H42   O42  C4    110.02  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
 URP  CONST_01  C6   N1   C2  O2     0.00   0.0  0
 URP  CONST_02  C6   N1   C2  N3   180.00   0.0  0
 URP  CONST_06  H42  O42  C4  C5   180.00   0.0  0
 URP  Var_01    C5   C6   N1  C2  -167.96  30.0  3
 URP  Var_02    C4   C5   C6  N1   179.16  30.0  3
 URP  Var_03    O42  C4   C5  C6   177.66  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
 URP  plan-1  O2    0.020
 URP  plan-1  C2    0.020
 URP  plan-1  N3    0.020
 URP  plan-1  N1    0.020
 URP  plan-1  C6    0.020
 URP  plan-1  HN31  0.020
 URP  plan-1  HN32  0.020
 URP  plan-1  HN1   0.020
 URP  plan-2  C5    0.020
 URP  plan-2  C4    0.020
 URP  plan-2  O42   0.020
 URP  plan-2  O41   0.020
 URP  plan-2  H42   0.020

