# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:19:01 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
#
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
 0VA  0VA  N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide  ligand  49  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0VA
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
 0VA  C01  C   CR16  0  -0.267  -4.3103   1.5217  -1.5519
 0VA  C02  C   CR16  0  -0.288  -3.1999   1.4307   0.5639
 0VA  C03  C   CR16  0  -0.332  -4.2160   2.8981  -1.5476
 0VA  C04  C   CR16  0  -0.371  -3.1028   2.8144   0.5860
 0VA  C05  C   CR16  0  -0.261   3.7124   0.9518   1.1881
 0VA  C06  C   CR16  0  -0.243   3.8226  -1.2692   0.3279
 0VA  C07  C   CR6   0   0.050  -3.7941   0.7614  -0.4998
 0VA  C08  C   CR5   0  -0.059  -2.9532  -1.6287  -0.0103
 0VA  C09  C   CR6   0   0.024   3.3019  -0.3713   1.2533
 0VA  C10  C   CR6   0   0.434   5.1671   0.4838  -0.7201
 0VA  C11  C   CR6   0   0.382  -3.6072   3.5604  -0.4773
 0VA  C12  C   CR6   0  -0.108   4.6225   1.3598   0.2294
 0VA  C13  C   CR6   0  -0.108   4.7277  -0.8475  -0.6245
 0VA  C14  C   CR5   0   0.270  -3.9260  -0.7016  -0.5054
 0VA  C15  C   CR5   0  -0.179  -3.3961  -2.9203  -0.1239
 0VA  C17  C   C     0   0.643   0.0040  -1.6216   2.3189
 0VA  C18  C   CH3   0  -0.736  -2.7253  -4.1966   0.2544
 0VA  C19  C   CH3   0  -0.438  -2.9349   5.6168   0.4947
 0VA  C20  C   CH2   0  -0.303   2.2946  -0.8228   2.2723
 0VA  N21  N   N     0  -0.554  -5.0245  -1.2452  -0.9650
 0VA  N22  N   NH1   0  -0.716  -1.2251  -1.7269   1.6349
 0VA  N23  N   NH2   0  -0.842   6.0194   0.9007  -1.6986
 0VA  N24  N   N     0  -0.705   0.1516  -2.0450   3.5133
 0VA  N25  N   NH1   0  -0.657   1.0250  -1.0739   1.6263
 0VA  O26  O   O     0  -0.434  -0.8545  -0.5991  -0.3172
 0VA  O27  O   O2    0  -0.466  -3.5550   4.8995  -0.5560
 0VA  S28  S   S2    0   0.416  -4.9449  -2.8858  -0.8381
 0VA  CL1  CL  CL    0  -0.117   5.1075   3.0261   0.1911
 0VA  CL2  CL  CL    0  -0.115   5.3505  -2.0028  -1.7602
 0VA  H1   H   HCR6  0   0.258  -4.7794   1.0270  -2.3923
 0VA  H2   H   HCR6  0   0.259  -2.8231   0.8834   1.4192
 0VA  H3   H   HCR6  0   0.267  -4.6112   3.4729  -2.3757
 0VA  H4   H   HCR6  0   0.284  -2.6392   3.2864   1.4407
 0VA  H6   H   HCR6  0   0.278   3.5220  -2.3092   0.3499
 0VA  H7   H   HCH3  0   0.278  -2.8662  -4.4055   1.3158
 0VA  H8   H   HCH3  0   0.274  -3.1297  -5.0402  -0.3015
 0VA  H9   H   HCH3  0   0.273  -1.6550  -4.1512   0.0608
 0VA  H10  H   HCH3  0   0.262  -2.9848   6.6677   0.2217
 0VA  H11  H   HCH3  0   0.231  -3.4534   5.4758   1.4465
 0VA  H12  H   HCH3  0   0.231  -1.8865   5.3333   0.6170
 0VA  H13  H   HCH2  0   0.253   2.6326  -1.7407   2.7565
 0VA  H14  H   HCH2  0   0.246   2.1976  -0.0694   3.0609
 0VA  H15  H   HNH1  0   0.428  -1.9600  -2.1660   2.1698
 0VA  H16  H   HNH2  0   0.390   6.6036   0.2028  -2.1287
 0VA  H17  H   HNH2  0   0.389   6.4949   1.7756  -1.5508
 0VA  H18  H   H     0   0.335  -0.6927  -2.4666   3.8793
 0VA  H19  H   HNH1  0   0.412   0.8092  -0.5693   0.7807
 0VA  C16  C   C     0   0.455  -1.5767  -1.2591   0.4066
 0VA  H5   H   HCR6  0   0.278   3.3225   1.6759   1.8920

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
 0VA  O27  C19  single    1.415  0.020  1.415
 0VA  O27  C11  single    1.343  0.020  1.343
 0VA  C03  C11  aromatic  1.398  0.020  1.398
 0VA  C03  C01  aromatic  1.380  0.020  1.380
 0VA  C11  C04  aromatic  1.393  0.020  1.393
 0VA  C01  C07  aromatic  1.397  0.020  1.397
 0VA  C04  C02  aromatic  1.387  0.020  1.387
 0VA  C07  C02  aromatic  1.390  0.020  1.390
 0VA  C07  C14  single    1.469  0.020  1.469
 0VA  CL1  C12  single    1.736  0.020  1.736
 0VA  N21  C14  aromatic  1.309  0.020  1.309
 0VA  N21  S28  aromatic  1.647  0.020  1.647
 0VA  C14  C08  aromatic  1.432  0.020  1.432
 0VA  N23  C10  single    1.363  0.020  1.363
 0VA  S28  C15  aromatic  1.706  0.020  1.706
 0VA  C12  C10  aromatic  1.402  0.020  1.402
 0VA  C12  C05  aromatic  1.383  0.020  1.383
 0VA  C08  C15  aromatic  1.370  0.020  1.370
 0VA  C08  C16  single    1.485  0.020  1.485
 0VA  C10  C13  aromatic  1.405  0.020  1.405
 0VA  C05  C09  aromatic  1.387  0.020  1.387
 0VA  O26  C16  double    1.217  0.020  1.217
 0VA  C15  C18  single    1.491  0.020  1.491
 0VA  C16  N22  single    1.361  0.020  1.361
 0VA  C13  CL2  single    1.736  0.020  1.736
 0VA  C13  C06  aromatic  1.380  0.020  1.380
 0VA  C09  C06  aromatic  1.391  0.020  1.391
 0VA  C09  C20  single    1.502  0.020  1.502
 0VA  N25  C20  single    1.447  0.020  1.447
 0VA  N25  C17  single    1.350  0.020  1.350
 0VA  N22  C17  single    1.410  0.020  1.410
 0VA  C17  N24  double    1.276  0.020  1.276
 0VA  C01  H1   single    0.930  0.020  1.080
 0VA  C02  H2   single    0.930  0.020  1.080
 0VA  C03  H3   single    0.930  0.020  1.080
 0VA  C04  H4   single    0.930  0.020  1.080
 0VA  C05  H5   single    0.930  0.020  1.080
 0VA  C06  H6   single    0.930  0.020  1.080
 0VA  C18  H7   single    0.970  0.020  1.090
 0VA  C18  H8   single    0.970  0.020  1.090
 0VA  C18  H9   single    0.970  0.020  1.090
 0VA  C19  H10  single    0.970  0.020  1.090
 0VA  C19  H11  single    0.970  0.020  1.090
 0VA  C19  H12  single    0.970  0.020  1.090
 0VA  C20  H13  single    0.970  0.020  1.090
 0VA  C20  H14  single    0.970  0.020  1.090
 0VA  N22  H15  single    0.860  0.020  1.020
 0VA  N23  H16  single    0.890  0.020  1.040
 0VA  N23  H17  single    0.890  0.020  1.040
 0VA  N24  H18  single    0.890  0.020  1.040
 0VA  N25  H19  single    0.890  0.020  1.040

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
 0VA  H1   C01  C07  119.75  3.000
 0VA  H1   C01  C03  119.22  3.000
 0VA  C07  C01  C03  121.02  3.000
 0VA  H2   C02  C07  120.65  3.000
 0VA  H2   C02  C04  117.84  3.000
 0VA  C07  C02  C04  121.48  3.000
 0VA  H3   C03  C11  119.54  3.000
 0VA  H3   C03  C01  120.15  3.000
 0VA  C11  C03  C01  120.31  3.000
 0VA  H4   C04  C11  121.66  3.000
 0VA  H4   C04  C02  118.56  3.000
 0VA  C11  C04  C02  119.77  3.000
 0VA  H5   C05  C12  119.36  3.000
 0VA  H5   C05  C09  120.06  3.000
 0VA  C12  C05  C09  120.58  3.000
 0VA  H6   C06  C13  119.32  3.000
 0VA  H6   C06  C09  120.18  3.000
 0VA  C13  C06  C09  120.50  3.000
 0VA  C14  C07  C02  121.38  3.000
 0VA  C14  C07  C01  120.40  3.000
 0VA  C02  C07  C01  118.18  3.000
 0VA  C16  C08  C15  123.89  3.000
 0VA  C16  C08  C14  124.44  3.000
 0VA  C15  C08  C14  111.22  3.000
 0VA  C20  C09  C06  120.56  3.000
 0VA  C20  C09  C05  121.14  3.000
 0VA  C06  C09  C05  118.29  3.000
 0VA  N23  C10  C13  122.29  3.000
 0VA  C13  C10  C12  115.11  3.000
 0VA  N23  C10  C12  122.55  3.000
 0VA  O27  C11  C04  124.38  3.000
 0VA  C04  C11  C03  119.22  3.000
 0VA  O27  C11  C03  116.39  3.000
 0VA  CL1  C12  C10  118.44  3.000
 0VA  C10  C12  C05  122.73  3.000
 0VA  CL1  C12  C05  118.83  3.000
 0VA  CL2  C13  C10  118.29  3.000
 0VA  CL2  C13  C06  118.92  3.000
 0VA  C10  C13  C06  122.79  3.000
 0VA  N21  C14  C08  115.00  3.000
 0VA  C08  C14  C07  125.62  3.000
 0VA  N21  C14  C07  119.36  3.000
 0VA  S28  C15  C18  122.15  3.000
 0VA  C18  C15  C08  129.83  3.000
 0VA  S28  C15  C08  108.01  3.000
 0VA  N25  C17  N24  121.84  3.000
 0VA  N24  C17  N22  122.01  3.000
 0VA  N25  C17  N22  116.14  3.000
 0VA  H9   C18  H8   107.87  3.000
 0VA  H9   C18  H7   107.94  3.000
 0VA  H8   C18  H7   107.49  3.000
 0VA  H9   C18  C15  111.20  3.000
 0VA  H8   C18  C15  111.52  3.000
 0VA  H7   C18  C15  110.65  3.000
 0VA  H12  C19  H11  108.91  3.000
 0VA  H12  C19  H10  108.85  3.000
 0VA  H11  C19  H10  108.76  3.000
 0VA  H12  C19  O27  111.84  3.000
 0VA  H11  C19  O27  111.91  3.000
 0VA  H10  C19  O27  106.47  3.000
 0VA  H14  C20  H13  106.65  3.000
 0VA  H14  C20  N25  111.30  3.000
 0VA  H13  C20  N25  108.90  3.000
 0VA  H14  C20  C09  109.95  3.000
 0VA  H13  C20  C09  110.25  3.000
 0VA  N25  C20  C09  109.74  3.000
 0VA  S28  N21  C14  110.24  3.000
 0VA  H15  N22  C17  114.20  3.000
 0VA  H15  N22  C16  116.09  3.000
 0VA  C17  N22  C16  129.59  3.000
 0VA  H17  N23  H16  113.03  3.000
 0VA  H17  N23  C10  117.12  3.000
 0VA  H16  N23  C10  117.23  3.000
 0VA  H18  N24  C17  112.35  3.000
 0VA  H19  N25  C20  118.40  3.000
 0VA  H19  N25  C17  118.14  3.000
 0VA  C20  N25  C17  120.34  3.000
 0VA  C19  O27  C11  118.62  3.000
 0VA  N21  S28  C15   95.52  3.000
 0VA  O26  C16  N22  124.75  3.000
 0VA  N22  C16  C08  114.04  3.000
 0VA  O26  C16  C08  121.21  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
 0VA  CONST_01  C04  C11  C03  C01    0.00   0.0  0
 0VA  CONST_02  C04  C02  C07  C01    0.00   0.0  0
 0VA  CONST_05  C03  C11  C04  C02    0.00   0.0  0
 0VA  CONST_06  C03  C01  C07  C02    0.00   0.0  0
 0VA  CONST_09  C14  C07  C01  C03  180.00   0.0  0
 0VA  CONST_10  C14  C07  C02  C04  180.00   0.0  0
 0VA  CONST_11  C13  C10  C12  C05    0.00   0.0  0
 0VA  CONST_12  C13  C06  C09  C05    0.00   0.0  0
 0VA  CONST_13  C12  C10  C13  C06    0.00   0.0  0
 0VA  CONST_14  C12  C05  C09  C06    0.00   0.0  0
 0VA  CONST_15  C11  C03  C01  C07    0.00   0.0  0
 0VA  CONST_16  C11  C04  C02  C07    0.00   0.0  0
 0VA  CONST_17  S28  N21  C14  C07  180.00   0.0  0
 0VA  CONST_18  C15  C08  C14  C07  180.00   0.0  0
 0VA  CONST_19  S28  N21  C14  C08    0.00   0.0  0
 0VA  CONST_20  N21  S28  C15  C08    0.00   0.0  0
 0VA  CONST_21  C10  C12  C05  C09    0.00   0.0  0
 0VA  CONST_22  C10  C13  C06  C09    0.00   0.0  0
 0VA  CONST_23  C15  S28  N21  C14    0.00   0.0  0
 0VA  CONST_24  S28  C15  C08  C14    0.00   0.0  0
 0VA  CONST_25  N21  C14  C08  C15    0.00   0.0  0
 0VA  CONST_26  O27  C11  C03  C01  180.00   0.0  0
 0VA  CONST_27  O27  C11  C04  C02  180.00   0.0  0
 0VA  CONST_28  N23  C10  C12  C05  180.00   0.0  0
 0VA  CONST_29  N23  C10  C13  C06  180.00   0.0  0
 0VA  CONST_30  C16  C08  C14  C07    0.00   0.0  0
 0VA  CONST_31  CL1  C12  C05  C09  180.00   0.0  0
 0VA  CONST_32  CL2  C13  C06  C09  180.00   0.0  0
 0VA  CONST_33  CL2  C13  C10  C12  180.00   0.0  0
 0VA  CONST_34  C20  C09  C05  C12  180.00   0.0  0
 0VA  CONST_35  CL1  C12  C10  C13  180.00   0.0  0
 0VA  CONST_36  C20  C09  C06  C13  180.00   0.0  0
 0VA  CONST_37  C18  C15  C08  C14  180.00   0.0  0
 0VA  CONST_38  N21  C14  C08  C16  180.00   0.0  0
 0VA  CONST_39  S28  C15  C08  C16  180.00   0.0  0
 0VA  CONST_40  N21  S28  C15  C18  180.00   0.0  0
 0VA  CONST_41  H2   C02  C07  C01  180.00   0.0  0
 0VA  CONST_42  H1   C01  C07  C02  180.00   0.0  0
 0VA  CONST_43  H4   C04  C11  C03  180.00   0.0  0
 0VA  CONST_44  H3   C03  C11  C04  180.00   0.0  0
 0VA  CONST_45  H6   C06  C09  C05  180.00   0.0  0
 0VA  CONST_46  H5   C05  C09  C06  180.00   0.0  0
 0VA  CONST_49  C17  N22  C16  C08  180.00   0.0  0
 0VA  CONST_50  H15  N22  C16  C08    0.00   0.0  0
 0VA  CONST_51  O26  C16  N22  C17    0.00   0.0  0
 0VA  CONST_52  N25  C17  N22  C16    0.00   0.0  0
 0VA  CONST_53  N24  C17  N22  C16  180.00   0.0  0
 0VA  CONST_54  N22  C17  N25  C20  180.00   0.0  0
 0VA  CONST_55  N24  C17  N25  C20    0.00   0.0  0
 0VA  CONST_57  H18  N24  C17  N22    0.00   0.0  0
 0VA  Var_01    N25  C20  C09  C05  106.57  30.0  2
 0VA  Var_02    O26  C16  C08  C14  -50.72  30.0  2
 0VA  Var_03    H7   C18  C15  C08   83.26  30.0  2
 0VA  Var_04    C17  N25  C20  C09  173.15  30.0  1
 0VA  Var_05    H10  C19  O27  C11  178.87  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
 0VA  plan-1  C07  0.020
 0VA  plan-1  C08  0.020
 0VA  plan-1  C14  0.020
 0VA  plan-1  C15  0.020
 0VA  plan-1  C18  0.020
 0VA  plan-1  N21  0.020
 0VA  plan-1  S28  0.020
 0VA  plan-1  C16  0.020
 0VA  plan-2  C01  0.020
 0VA  plan-2  C02  0.020
 0VA  plan-2  C03  0.020
 0VA  plan-2  C04  0.020
 0VA  plan-2  C07  0.020
 0VA  plan-2  C11  0.020
 0VA  plan-2  C14  0.020
 0VA  plan-2  O27  0.020
 0VA  plan-2  H1   0.020
 0VA  plan-2  H2   0.020
 0VA  plan-2  H3   0.020
 0VA  plan-2  H4   0.020
 0VA  plan-3  C05  0.020
 0VA  plan-3  C06  0.020
 0VA  plan-3  C09  0.020
 0VA  plan-3  C10  0.020
 0VA  plan-3  C12  0.020
 0VA  plan-3  C13  0.020
 0VA  plan-3  C20  0.020
 0VA  plan-3  N23  0.020
 0VA  plan-3  CL1  0.020
 0VA  plan-3  CL2  0.020
 0VA  plan-3  H6   0.020
 0VA  plan-3  H5   0.020
 0VA  plan-4  C08  0.020
 0VA  plan-4  C17  0.020
 0VA  plan-4  C20  0.020
 0VA  plan-4  N22  0.020
 0VA  plan-4  N24  0.020
 0VA  plan-4  N25  0.020
 0VA  plan-4  O26  0.020
 0VA  plan-4  H15  0.020
 0VA  plan-4  H18  0.020
 0VA  plan-4  H19  0.020
 0VA  plan-4  C16  0.020
 0VA  plan-5  C10  0.020
 0VA  plan-5  N23  0.020
 0VA  plan-5  H16  0.020
 0VA  plan-5  H17  0.020

