# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 06:12:12 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: ethenyl(methyl)carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C=C)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
 EMM  EMM  'ethenyl(methyl)carbamic acid'  ligand  13  7  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EMM
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
 EMM  C1    C  C1     0   0.032  -0.6230  -0.0159  -1.3462
 EMM  C2    C  CH3    0  -0.526   1.6577   0.0040  -0.5881
 EMM  C     C  C      0   0.537  -0.2309  -0.0215   1.0625
 EMM  O     O  O      0  -0.625  -1.4657  -0.0332   1.2073
 EMM  N     N  NT     0  -0.508   0.2495  -0.0103  -0.2920
 EMM  C3    C  C2     0  -0.672  -0.3066  -0.0076  -2.6505
 EMM  OXT   O  OC    -1  -0.621   0.6372  -0.0184   1.9507
 EMM  H1    H  H      0   0.253  -1.6629  -0.0287  -1.0505
 EMM  H2C1  H  HCH3   0   0.253   2.2249   0.0048   0.3351
 EMM  H2C2  H  HCH3   0   0.216   1.9496  -0.8720  -1.1758
 EMM  H2C3  H  HCH3   0   0.216   1.9337   0.8907  -1.1673
 EMM  H3C1  H  H      0   0.222  -1.0996  -0.0135  -3.3841
 EMM  H3C2  H  H      0   0.225   0.7082   0.0056  -3.0249

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
 EMM  C1  N     single  1.368  0.020  1.368
 EMM  C1  C3    double  1.342  0.020  1.342
 EMM  C1  H1    single  0.930  0.020  1.080
 EMM  C2  N     single  1.439  0.020  1.439
 EMM  C2  H2C1  single  0.970  0.020  1.090
 EMM  C2  H2C2  single  0.970  0.020  1.090
 EMM  C2  H2C3  single  0.970  0.020  1.090
 EMM  C   O     deloc   1.243  0.020  1.243
 EMM  C   N     single  1.437  0.020  1.437
 EMM  C   OXT   deloc   1.242  0.020  1.242
 EMM  C3  H3C1  single  0.930  0.020  1.080
 EMM  C3  H3C2  single  0.930  0.020  1.080

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
 EMM  H1    C1  C3    119.51  3.000
 EMM  H1    C1  N     113.74  3.000
 EMM  C3    C1  N     126.75  3.000
 EMM  H2C3  C2  H2C2  107.28  3.000
 EMM  H2C3  C2  H2C1  108.56  3.000
 EMM  H2C2  C2  H2C1  108.57  3.000
 EMM  H2C3  C2  N     111.32  3.000
 EMM  H2C2  C2  N     111.31  3.000
 EMM  H2C1  C2  N     109.69  3.000
 EMM  OXT   C   N     116.12  3.000
 EMM  OXT   C   O     127.66  3.000
 EMM  N     C   O     116.22  3.000
 EMM  C     N   C2    121.40  3.000
 EMM  C     N   C1    120.85  3.000
 EMM  C2    N   C1    117.74  3.000
 EMM  H3C2  C3  H3C1  116.98  3.000
 EMM  H3C2  C3  C1    123.89  3.000
 EMM  H3C1  C3  C1    119.13  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
 EMM  Var_01  O     C   N   C1    -0.16  30.0  3
 EMM  Var_02  C3    C1  N   C2    -0.10  30.0  3
 EMM  Var_03  H3C1  C3  C1  N   -180.00   0.0  2
 EMM  Var_04  H2C1  C2  N   C1  -179.88  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
 EMM  plan-1  C     0.020
 EMM  plan-1  O     0.020
 EMM  plan-1  N     0.020
 EMM  plan-1  OXT   0.020
 EMM  plan-2  C1    0.020
 EMM  plan-2  N     0.020
 EMM  plan-2  C3    0.020
 EMM  plan-2  H1    0.020
 EMM  plan-2  H3C1  0.020
 EMM  plan-2  H3C2  0.020

