# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 19:50:19 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: methyl (2E)-4-(methylamino)-4-oxobut-2-en-2-yl hydrogen (S)-phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)/C=C(C)/O[P](O)(=O)OC
#
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
 MVH  MVH  'methyl (2E)-4-(methylamino)-4-oxobut-2-en-2-yl hydrogen (S)-phosphate'  ligand  25  13  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MVH
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
 MVH  OAI  O  OH1   0  -0.733   1.7829  -0.3031   1.7019
 MVH  PAN  P  P     0   1.464   1.7937   0.3116   0.2317
 MVH  OAJ  O  O2    0  -0.571   3.1489  -0.1073  -0.4788
 MVH  CAC  C  CH3   0  -0.414   4.3475   0.6417  -0.2304
 MVH  OAF  O  O     0  -0.689   1.4674   1.7465   0.2802
 MVH  OAK  O  O2    0  -0.591   0.8315  -0.6290  -0.6545
 MVH  CAM  C  C     0   0.395  -0.4940  -0.8553  -0.3204
 MVH  CAD  C  CH3   0  -0.741  -0.7341  -2.2877  -0.0118
 MVH  CAG  C  C1    0  -0.477  -1.3503   0.1686  -0.3626
 MVH  CAL  C  C     0   0.544  -2.7998   0.1033  -0.0673
 MVH  OAE  O  O     0  -0.497  -3.4010  -0.8995   0.3040
 MVH  NAH  N  NH1   0  -0.637  -3.4286   1.2777  -0.2432
 MVH  CAA  C  CH3   0  -0.510  -4.8434   1.4369  -0.0119
 MVH  H1   H  HOH1  0   0.500   2.0796  -1.2193   1.7895
 MVH  H2   H  HCH3  0   0.246   4.2331   1.6793  -0.5410
 MVH  H3   H  HCH3  0   0.243   4.6253   0.6053   0.8230
 MVH  H4   H  HCH3  0   0.261   5.1311   0.1748  -0.8196
 MVH  H6   H  HCH3  0   0.253  -0.1476  -2.5878   0.8598
 MVH  H7   H  HCH3  0   0.274  -1.7794  -2.4902   0.1836
 MVH  H8   H  HCH3  0   0.264  -0.3998  -2.9056  -0.8476
 MVH  H9   H  H     0   0.281  -0.9650   1.1392  -0.6509
 MVH  H11  H  HNH1  0   0.408  -2.9052   2.0794  -0.5508
 MVH  H12  H  HCH3  0   0.251  -5.1097   2.4694  -0.2178
 MVH  H13  H  HCH3  0   0.238  -5.4345   0.7939  -0.6650
 MVH  H14  H  HCH3  0   0.238  -5.1111   1.2127   1.0212

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
 MVH  CAC  OAJ  single  1.435  0.020  1.435
 MVH  OAJ  PAN  single  1.586  0.020  1.586
 MVH  OAF  PAN  double  1.472  0.020  1.472
 MVH  PAN  OAK  single  1.611  0.020  1.611
 MVH  PAN  OAI  single  1.594  0.020  1.594
 MVH  OAK  CAM  single  1.386  0.020  1.386
 MVH  CAD  CAM  single  1.485  0.020  1.485
 MVH  CAM  CAG  double  1.335  0.020  1.335
 MVH  CAG  CAL  single  1.481  0.020  1.481
 MVH  CAL  OAE  double  1.227  0.020  1.227
 MVH  CAL  NAH  single  1.344  0.020  1.344
 MVH  NAH  CAA  single  1.442  0.020  1.442
 MVH  OAI  H1   single  0.850  0.020  0.980
 MVH  CAC  H2   single  0.970  0.020  1.090
 MVH  CAC  H3   single  0.970  0.020  1.090
 MVH  CAC  H4   single  0.970  0.020  1.090
 MVH  CAD  H6   single  0.970  0.020  1.090
 MVH  CAD  H7   single  0.970  0.020  1.090
 MVH  CAD  H8   single  0.970  0.020  1.090
 MVH  CAG  H9   single  0.930  0.020  1.080
 MVH  NAH  H11  single  0.860  0.020  1.020
 MVH  CAA  H12  single  0.970  0.020  1.090
 MVH  CAA  H13  single  0.970  0.020  1.090
 MVH  CAA  H14  single  0.970  0.020  1.090

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
 MVH  H1   OAI  PAN  116.54  3.000
 MVH  OAK  PAN  OAF  117.05  3.000
 MVH  OAK  PAN  OAJ   96.30  3.000
 MVH  OAF  PAN  OAJ  117.47  3.000
 MVH  OAK  PAN  OAI  106.15  3.000
 MVH  OAF  PAN  OAI  110.12  3.000
 MVH  OAJ  PAN  OAI  108.49  3.000
 MVH  CAC  OAJ  PAN  119.88  3.000
 MVH  H4   CAC  H3   109.03  3.000
 MVH  H4   CAC  H2   109.31  3.000
 MVH  H3   CAC  H2   109.52  3.000
 MVH  H4   CAC  OAJ  106.52  3.000
 MVH  H3   CAC  OAJ  111.27  3.000
 MVH  H2   CAC  OAJ  111.11  3.000
 MVH  CAM  OAK  PAN  122.28  3.000
 MVH  CAG  CAM  CAD  129.98  3.000
 MVH  CAG  CAM  OAK  118.73  3.000
 MVH  CAD  CAM  OAK  111.24  3.000
 MVH  H8   CAD  H7   109.14  3.000
 MVH  H8   CAD  H6   106.91  3.000
 MVH  H7   CAD  H6   108.84  3.000
 MVH  H8   CAD  CAM  109.72  3.000
 MVH  H7   CAD  CAM  111.97  3.000
 MVH  H6   CAD  CAM  110.12  3.000
 MVH  H9   CAG  CAL  116.15  3.000
 MVH  H9   CAG  CAM  117.85  3.000
 MVH  CAL  CAG  CAM  125.99  3.000
 MVH  NAH  CAL  OAE  121.65  3.000
 MVH  NAH  CAL  CAG  113.17  3.000
 MVH  OAE  CAL  CAG  125.18  3.000
 MVH  H11  NAH  CAA  118.14  3.000
 MVH  H11  NAH  CAL  119.55  3.000
 MVH  CAA  NAH  CAL  122.31  3.000
 MVH  H14  CAA  H13  108.24  3.000
 MVH  H14  CAA  H12  108.35  3.000
 MVH  H13  CAA  H12  108.31  3.000
 MVH  H14  CAA  NAH  111.71  3.000
 MVH  H13  CAA  NAH  111.75  3.000
 MVH  H12  CAA  NAH  108.36  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
 MVH  CONST_01  CAA  NAH  CAL  CAG   180.00   0.0  0
 MVH  CONST_02  CAA  NAH  CAL  OAE     0.00   0.0  0
 MVH  CONST_03  H11  NAH  CAL  CAG     0.00   0.0  0
 MVH  Var_01    CAL  CAG  CAM  OAK   178.63   0.0  2
 MVH  Var_02    CAD  CAM  OAK  PAN  -116.53  30.0  3
 MVH  Var_03    OAF  PAN  OAJ  CAC    43.38  30.0  3
 MVH  Var_04    OAE  CAL  CAG  CAM     2.74  30.0  2
 MVH  Var_05    H2   CAC  OAJ  PAN   -60.93  30.0  3
 MVH  Var_06    H6   CAD  CAM  OAK    62.74  30.0  3
 MVH  Var_07    H12  CAA  NAH  CAL   179.80  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MVH  chir_01  PAN  OAF  OAK  OAI  both

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
 MVH  plan-1  CAG  0.020
 MVH  plan-1  CAL  0.020
 MVH  plan-1  OAE  0.020
 MVH  plan-1  NAH  0.020
 MVH  plan-1  CAA  0.020
 MVH  plan-1  H11  0.020
 MVH  plan-2  OAK  0.020
 MVH  plan-2  CAM  0.020
 MVH  plan-2  CAD  0.020
 MVH  plan-2  CAG  0.020
 MVH  plan-2  CAL  0.020
 MVH  plan-2  H9   0.020

