# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:40:08 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  16  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  -0.549   2.6481   1.2682   0.1117
 URP  C2    C  C      0   0.659   2.5111   0.0527   0.0042
 URP  N3    N  NH2    0  -0.845   3.5773  -0.7900  -0.1479
 URP  N1    N  NH1    0  -0.662   1.2980  -0.5470  -0.0036
 URP  C6    C  CH2    0  -0.222   0.0626   0.2122  -0.0406
 URP  C5    C  CH2    0  -0.634  -1.1242  -0.7324   0.0135
 URP  C4    C  C      0   0.420  -2.4989  -0.0398  -0.0301
 URP  O42   O  OC    -1  -0.626  -3.4882  -0.7991  -0.0596
 URP  O41   O  O      0  -0.607  -2.5177   1.2062  -0.0265
 URP  HN31  H  HNH2   0   0.390   4.4777  -0.4174   0.1026
 URP  HN32  H  HNH2   0   0.389   3.4676  -1.7723   0.0436
 URP  HN1   H  HNH1   0   0.388   1.2434  -1.5261  -0.2327
 URP  H61   H  HCH2   0   0.220   0.0299   0.8982   0.8067
 URP  H62   H  HCH2   0   0.214   0.0105   0.8248  -0.9458
 URP  H51   H  HCH2   0   0.230  -1.0691  -1.4460  -0.8163
 URP  H52   H  HCH2   0   0.236  -1.0717  -1.3391   0.9248

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  1.228  0.020  1.228
 URP  C2  N3    single  1.367  0.020  1.367
 URP  C2  N1    single  1.353  0.020  1.353
 URP  N3  HN31  single  0.890  0.020  1.040
 URP  N3  HN32  single  0.890  0.020  1.040
 URP  N1  C6    single  1.451  0.020  1.451
 URP  N1  HN1   single  0.860  0.020  1.020
 URP  C6  C5    single  1.518  0.020  1.518
 URP  C6  H61   single  0.970  0.020  1.090
 URP  C6  H62   single  0.970  0.020  1.090
 URP  C5  C4    single  1.540  0.020  1.540
 URP  C5  H51   single  0.970  0.020  1.090
 URP  C5  H52   single  0.970  0.020  1.090
 URP  C4  O42   deloc   1.247  0.020  1.247
 URP  C4  O41   deloc   1.246  0.020  1.246

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    115.16  3.000
 URP  N1    C2  O2    122.63  3.000
 URP  N3    C2  O2    122.19  3.000
 URP  HN32  N3  HN31  114.30  3.000
 URP  HN32  N3  C2    119.68  3.000
 URP  HN31  N3  C2    116.22  3.000
 URP  HN1   N1  C6    117.18  3.000
 URP  HN1   N1  C2    118.74  3.000
 URP  C6    N1  C2    122.12  3.000
 URP  H62   C6  H61   106.80  3.000
 URP  H62   C6  C5    109.92  3.000
 URP  H61   C6  C5    109.90  3.000
 URP  H62   C6  N1    110.77  3.000
 URP  H61   C6  N1    109.57  3.000
 URP  C5    C6  N1    109.84  3.000
 URP  H52   C5  H51   105.47  3.000
 URP  H52   C5  C4    108.38  3.000
 URP  H51   C5  C4    108.44  3.000
 URP  H52   C5  C6    109.68  3.000
 URP  H51   C5  C6    109.81  3.000
 URP  C4    C5  C6    114.65  3.000
 URP  O41   C4  O42   126.63  3.000
 URP  O41   C4  C5    117.59  3.000
 URP  O42   C4  C5    115.78  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_05  HN1  N1  C2  O2   180.00   0.0  0
 URP  Var_01    C5   C6  N1  C2  -177.82  30.0  3
 URP  Var_02    C4   C5  C6  N1  -179.56  30.0  3
 URP  Var_03    O42  C4  C5  C6   176.29  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

