# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 23:59:53 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,2'-{6-[2'-(aminomethyl)[2,4'-bi-1,3-thiazol]-4-yl]pyridine-2,5-diyl}di(1,3-thiazole-4-carboxylic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)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
 A1V  A1V  '2,2'-{6-[2'-(aminomethyl)[2,4'-bi-1,3-thiazol]-4-yl]pyridine-2,5-diyl}di(1,3-thiazole-4-carboxylic acid)'  ligand  44  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A1V
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
 A1V  C10  C  CR5    0   0.294   0.3209  -0.9404   0.5337
 A1V  C13  C  CR6    0   0.203   1.1555   0.2196   0.1881
 A1V  C15  C  CR6    0   0.230   3.2992   1.0039  -0.0562
 A1V  C17  C  CR16   0  -0.151   1.4861   2.4433  -0.6097
 A1V  C21  C  CR5    0   0.162  -2.8395   2.1786  -1.0602
 A1V  C22  C  CR15   0  -0.509  -3.1580   2.1500   0.2627
 A1V  C24  C  C      0   0.373  -3.8368   2.4319  -2.1694
 A1V  N01  N  NH2    0  -0.792  -6.0071  -1.4864  -2.8002
 A1V  C03  C  CR5    0   0.063  -4.8938  -1.8102  -0.6710
 A1V  N04  N  N      0  -0.343  -3.6669  -1.4484  -0.5153
 A1V  C05  C  CR5    0   0.321  -2.9497  -2.3777   0.1832
 A1V  C06  C  CR15   0  -0.578  -3.6464  -3.4886   0.5599
 A1V  S07  S  S2     0   0.246  -5.2637  -3.3540   0.0326
 A1V  C08  C  CR5    0  -0.008  -1.5566  -2.0846   0.4869
 A1V  N09  N  N      0  -0.377  -0.9571  -1.0172   0.0760
 A1V  C11  C  CR15   0  -0.545   0.7229  -1.9951   1.3016
 A1V  S12  S  S2     0   0.268  -0.5615  -3.1066   1.4752
 A1V  N14  N  N      0  -0.435   2.4650   0.0305   0.2795
 A1V  C16  C  CR16   0  -0.327   2.8480   2.2317  -0.5367
 A1V  C18  C  CR6    0   0.007   0.6019   1.4423  -0.2237
 A1V  C19  C  CR5    0  -0.028  -0.8433   1.7188  -0.2546
 A1V  N20  N  N      0  -0.365  -1.5170   1.9514  -1.3300
 A1V  S23  S  S2     0   0.220  -1.7705   1.8234   1.2015
 A1V  O25  O  OC    -1  -0.592  -3.3811   2.4919  -3.3234
 A1V  O26  O  O      0  -0.597  -5.0251   2.5595  -1.8125
 A1V  C27  C  CR5    0  -0.024   4.7321   0.7150   0.0896
 A1V  N28  N  N      0  -0.366   5.2188  -0.4542   0.3559
 A1V  C29  C  CR5    0   0.152   6.5789  -0.4356   0.4372
 A1V  C30  C  CR15   0  -0.519   7.1414   0.7907   0.2282
 A1V  S31  S  S2     0   0.242   5.9347   1.9537  -0.0774
 A1V  C32  C  C      0   0.366   7.3787  -1.6898   0.7347
 A1V  O33  O  O      0  -0.592   8.6136  -1.5369   0.7811
 A1V  O34  O  OC    -1  -0.588   6.7297  -2.7345   0.9015
 A1V  H1   H  HCR6   0   0.281   1.1026   3.3947  -0.9537
 A1V  H2   H  HCR5   0   0.290  -4.1245   2.2998   0.7154
 A1V  H3   H  HNH2   0   0.347  -6.5622  -2.3317  -2.8424
 A1V  H4   H  HNH2   0   0.360  -6.5106  -0.7983  -3.3450
 A1V  H6   H  HCH2   0   0.280  -5.5825   0.0166  -1.4229
 A1V  H7   H  HCH2   0   0.227  -6.8721  -1.0506  -0.8780
 A1V  H8   H  HCR5   0   0.310  -3.3024  -4.3491   1.1138
 A1V  H9   H  HCR5   0   0.312   1.6815  -2.1581   1.7676
 A1V  H10  H  HCR6   0   0.277   3.5314   3.0121  -0.8446
 A1V  H12  H  HCR5   0   0.305   8.1864   1.0545   0.2413
 A1V  C02  C  CH2    0  -0.396  -5.9203  -1.0205  -1.4222

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
 A1V  O33  C32  deloc     1.245  0.020  1.245
 A1V  O34  C32  deloc     1.241  0.020  1.241
 A1V  C32  C29  single    1.517  0.020  1.517
 A1V  C29  C30  aromatic  1.365  0.020  1.365
 A1V  C29  N28  aromatic  1.363  0.020  1.363
 A1V  C30  S31  aromatic  1.704  0.020  1.704
 A1V  N28  C27  aromatic  1.294  0.020  1.294
 A1V  S31  C27  aromatic  1.735  0.020  1.735
 A1V  C27  C15  single    1.469  0.020  1.469
 A1V  C15  C16  aromatic  1.394  0.020  1.394
 A1V  C15  N14  aromatic  1.325  0.020  1.325
 A1V  C16  C17  aromatic  1.380  0.020  1.380
 A1V  N14  C13  aromatic  1.326  0.020  1.326
 A1V  C17  C18  aromatic  1.390  0.020  1.390
 A1V  C13  C18  aromatic  1.404  0.020  1.404
 A1V  C13  C10  single    1.470  0.020  1.470
 A1V  C18  C19  single    1.472  0.020  1.472
 A1V  C11  C10  aromatic  1.365  0.020  1.365
 A1V  C11  S12  aromatic  1.707  0.020  1.707
 A1V  C10  N09  aromatic  1.360  0.020  1.360
 A1V  C19  S23  aromatic  1.729  0.020  1.729
 A1V  C19  N20  aromatic  1.290  0.020  1.290
 A1V  S23  C22  aromatic  1.707  0.020  1.707
 A1V  S12  C08  aromatic  1.735  0.020  1.735
 A1V  N20  C21  aromatic  1.369  0.020  1.369
 A1V  N09  C08  aromatic  1.291  0.020  1.291
 A1V  C08  C05  single    1.456  0.020  1.456
 A1V  C22  C21  aromatic  1.361  0.020  1.361
 A1V  C21  C24  single    1.513  0.020  1.513
 A1V  O26  C24  deloc     1.247  0.020  1.247
 A1V  C24  O25  deloc     1.242  0.020  1.242
 A1V  C05  C06  aromatic  1.364  0.020  1.364
 A1V  C05  N04  aromatic  1.366  0.020  1.366
 A1V  C06  S07  aromatic  1.706  0.020  1.706
 A1V  N04  C03  aromatic  1.289  0.020  1.289
 A1V  C03  S07  aromatic  1.736  0.020  1.736
 A1V  C03  C02  single    1.497  0.020  1.497
 A1V  N01  C02  single    1.457  0.020  1.457
 A1V  C17  H1   single    0.930  0.020  1.080
 A1V  C22  H2   single    0.930  0.020  1.080
 A1V  N01  H3   single    0.890  0.020  1.040
 A1V  N01  H4   single    0.890  0.020  1.040
 A1V  C02  H6   single    0.970  0.020  1.090
 A1V  C02  H7   single    0.970  0.020  1.090
 A1V  C06  H8   single    0.930  0.020  1.080
 A1V  C11  H9   single    0.930  0.020  1.080
 A1V  C16  H10  single    0.930  0.020  1.080
 A1V  C30  H12  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
 A1V  C11  C10  N09  114.99  3.000
 A1V  N09  C10  C13  119.93  3.000
 A1V  C11  C10  C13  125.08  3.000
 A1V  C18  C13  N14  122.25  3.000
 A1V  C18  C13  C10  122.16  3.000
 A1V  N14  C13  C10  115.58  3.000
 A1V  C27  C15  C16  121.55  3.000
 A1V  C16  C15  N14  122.05  3.000
 A1V  C27  C15  N14  116.39  3.000
 A1V  H1   C17  C18  119.74  3.000
 A1V  H1   C17  C16  120.09  3.000
 A1V  C18  C17  C16  120.16  3.000
 A1V  N20  C21  C24  121.35  3.000
 A1V  C24  C21  C22  124.18  3.000
 A1V  N20  C21  C22  114.47  3.000
 A1V  H2   C22  S23  121.64  3.000
 A1V  H2   C22  C21  127.97  3.000
 A1V  S23  C22  C21  110.39  3.000
 A1V  O26  C24  O25  127.62  3.000
 A1V  O25  C24  C21  116.57  3.000
 A1V  O26  C24  C21  115.81  3.000
 A1V  H4   N01  H3   105.81  3.000
 A1V  H4   N01  C02  108.75  3.000
 A1V  H3   N01  C02  109.82  3.000
 A1V  S07  C03  N04  113.80  3.000
 A1V  S07  C03  C02  121.75  3.000
 A1V  N04  C03  C02  124.43  3.000
 A1V  C05  N04  C03  111.76  3.000
 A1V  C08  C05  C06  126.52  3.000
 A1V  C06  C05  N04  115.28  3.000
 A1V  C08  C05  N04  118.17  3.000
 A1V  H8   C06  S07  121.56  3.000
 A1V  H8   C06  C05  128.90  3.000
 A1V  S07  C06  C05  109.54  3.000
 A1V  C06  S07  C03   89.63  3.000
 A1V  S12  C08  N09  113.69  3.000
 A1V  N09  C08  C05  122.98  3.000
 A1V  S12  C08  C05  123.30  3.000
 A1V  C08  N09  C10  112.08  3.000
 A1V  H9   C11  S12  121.76  3.000
 A1V  H9   C11  C10  128.44  3.000
 A1V  S12  C11  C10  109.79  3.000
 A1V  C11  S12  C08   89.43  3.000
 A1V  C15  N14  C13  119.96  3.000
 A1V  H10  C16  C17  119.84  3.000
 A1V  H10  C16  C15  121.94  3.000
 A1V  C17  C16  C15  118.22  3.000
 A1V  C19  C18  C17  118.91  3.000
 A1V  C19  C18  C13  123.84  3.000
 A1V  C17  C18  C13  117.24  3.000
 A1V  S23  C19  N20  114.26  3.000
 A1V  N20  C19  C18  124.34  3.000
 A1V  S23  C19  C18  121.34  3.000
 A1V  C19  N20  C21  111.73  3.000
 A1V  C19  S23  C22   89.10  3.000
 A1V  S31  C27  N28  113.85  3.000
 A1V  S31  C27  C15  121.76  3.000
 A1V  N28  C27  C15  124.40  3.000
 A1V  C29  N28  C27  112.05  3.000
 A1V  C32  C29  C30  123.74  3.000
 A1V  C30  C29  N28  114.48  3.000
 A1V  C32  C29  N28  121.78  3.000
 A1V  H12  C30  S31  121.45  3.000
 A1V  H12  C30  C29  128.13  3.000
 A1V  S31  C30  C29  110.42  3.000
 A1V  C30  S31  C27   89.21  3.000
 A1V  O34  C32  O33  128.09  3.000
 A1V  O34  C32  C29  116.53  3.000
 A1V  O33  C32  C29  115.38  3.000
 A1V  H7   C02  H6   107.17  3.000
 A1V  H7   C02  C03  109.37  3.000
 A1V  H6   C02  C03  106.83  3.000
 A1V  H7   C02  N01  114.13  3.000
 A1V  H6   C02  N01  108.77  3.000
 A1V  C03  C02  N01  110.28  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
 A1V  CONST_01  C15  N14  C13  C10  180.00   0.0  0
 A1V  CONST_02  C17  C18  C13  C10  180.00   0.0  0
 A1V  CONST_03  C19  C18  C13  C10    0.00   0.0  0
 A1V  CONST_04  C08  S12  C11  C10    0.00   0.0  0
 A1V  CONST_05  S12  C08  N09  C10    0.00   0.0  0
 A1V  CONST_06  C05  C08  N09  C10  180.00   0.0  0
 A1V  CONST_07  C27  C15  N14  C13  180.00   0.0  0
 A1V  CONST_08  C16  C15  N14  C13    0.00   0.0  0
 A1V  CONST_09  C16  C17  C18  C13    0.00   0.0  0
 A1V  CONST_12  S12  C11  C10  C13  180.00   0.0  0
 A1V  CONST_13  C08  N09  C10  C13  180.00   0.0  0
 A1V  CONST_14  C29  N28  C27  C15  180.00   0.0  0
 A1V  CONST_15  C30  S31  C27  C15  180.00   0.0  0
 A1V  CONST_16  C18  C17  C16  C15    0.00   0.0  0
 A1V  CONST_17  C18  C13  N14  C15    0.00   0.0  0
 A1V  CONST_18  C27  C15  C16  C17  180.00   0.0  0
 A1V  CONST_19  N14  C15  C16  C17    0.00   0.0  0
 A1V  CONST_20  N14  C13  C18  C17    0.00   0.0  0
 A1V  CONST_23  C18  C19  N20  C21  180.00   0.0  0
 A1V  CONST_24  S23  C19  N20  C21    0.00   0.0  0
 A1V  CONST_25  C19  S23  C22  C21    0.00   0.0  0
 A1V  CONST_26  C18  C19  S23  C22  180.00   0.0  0
 A1V  CONST_27  N20  C19  S23  C22    0.00   0.0  0
 A1V  CONST_28  C19  N20  C21  C22    0.00   0.0  0
 A1V  CONST_29  C08  C05  N04  C03  180.00   0.0  0
 A1V  CONST_30  C06  C05  N04  C03    0.00   0.0  0
 A1V  CONST_31  C05  C06  S07  C03    0.00   0.0  0
 A1V  CONST_32  S12  C08  C05  N04  180.00   0.0  0
 A1V  CONST_33  N09  C08  C05  N04    0.00   0.0  0
 A1V  CONST_34  S07  C06  C05  N04    0.00   0.0  0
 A1V  CONST_35  C06  S07  C03  N04    0.00   0.0  0
 A1V  CONST_36  C11  S12  C08  C05  180.00   0.0  0
 A1V  CONST_37  S07  C03  N04  C05    0.00   0.0  0
 A1V  CONST_38  S12  C08  C05  C06    0.00   0.0  0
 A1V  CONST_39  N09  C08  C05  C06  180.00   0.0  0
 A1V  CONST_40  C08  C05  C06  S07  180.00   0.0  0
 A1V  CONST_41  C11  C10  N09  C08    0.00   0.0  0
 A1V  CONST_44  S12  C11  C10  N09    0.00   0.0  0
 A1V  CONST_45  C11  S12  C08  N09    0.00   0.0  0
 A1V  CONST_48  N28  C27  C15  N14    0.00   0.0  0
 A1V  CONST_49  S31  C27  C15  N14  180.00   0.0  0
 A1V  CONST_50  C19  C18  C13  N14  180.00   0.0  0
 A1V  CONST_51  N28  C27  C15  C16  180.00   0.0  0
 A1V  CONST_52  S31  C27  C15  C16    0.00   0.0  0
 A1V  CONST_53  C19  C18  C17  C16  180.00   0.0  0
 A1V  CONST_54  S23  C22  C21  N20    0.00   0.0  0
 A1V  CONST_55  C30  C29  N28  C27    0.00   0.0  0
 A1V  CONST_56  C29  C30  S31  C27    0.00   0.0  0
 A1V  CONST_57  S31  C30  C29  N28    0.00   0.0  0
 A1V  CONST_58  C30  S31  C27  N28    0.00   0.0  0
 A1V  CONST_59  S31  C27  N28  C29    0.00   0.0  0
 A1V  CONST_60  C19  N20  C21  C24  180.00   0.0  0
 A1V  CONST_61  S23  C22  C21  C24  180.00   0.0  0
 A1V  CONST_62  C05  N04  C03  C02  180.00   0.0  0
 A1V  CONST_63  C06  S07  C03  C02  180.00   0.0  0
 A1V  CONST_64  C32  C29  N28  C27  180.00   0.0  0
 A1V  CONST_65  C32  C29  C30  S31  180.00   0.0  0
 A1V  CONST_66  H1   C17  C18  C13  180.00   0.0  0
 A1V  CONST_67  H9   C11  C10  C13    0.00   0.0  0
 A1V  CONST_68  H8   C06  S07  C03  180.00   0.0  0
 A1V  CONST_69  H10  C16  C15  N14  180.00   0.0  0
 A1V  CONST_70  H2   C22  S23  C19  180.00   0.0  0
 A1V  CONST_71  H12  C30  S31  C27  180.00   0.0  0
 A1V  Var_01    O26  C24  C21  C22   -3.24  30.0  2
 A1V  Var_02    N04  C03  C02  N01   94.80  30.0  1
 A1V  Var_03    O33  C32  C29  N28  179.97  30.0  2
 A1V  Var_04    H3   N01  C02  C03   79.48  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
 A1V  plan-1  C03  0.020
 A1V  plan-1  N04  0.020
 A1V  plan-1  C05  0.020
 A1V  plan-1  C06  0.020
 A1V  plan-1  S07  0.020
 A1V  plan-1  C08  0.020
 A1V  plan-1  H8   0.020
 A1V  plan-1  C02  0.020
 A1V  plan-2  C10  0.020
 A1V  plan-2  C13  0.020
 A1V  plan-2  C05  0.020
 A1V  plan-2  C08  0.020
 A1V  plan-2  N09  0.020
 A1V  plan-2  C11  0.020
 A1V  plan-2  S12  0.020
 A1V  plan-2  H9   0.020
 A1V  plan-3  C21  0.020
 A1V  plan-3  C22  0.020
 A1V  plan-3  C24  0.020
 A1V  plan-3  C18  0.020
 A1V  plan-3  C19  0.020
 A1V  plan-3  N20  0.020
 A1V  plan-3  S23  0.020
 A1V  plan-3  H2   0.020
 A1V  plan-4  C15  0.020
 A1V  plan-4  C27  0.020
 A1V  plan-4  N28  0.020
 A1V  plan-4  C29  0.020
 A1V  plan-4  C30  0.020
 A1V  plan-4  S31  0.020
 A1V  plan-4  C32  0.020
 A1V  plan-4  H12  0.020
 A1V  plan-5  C10  0.020
 A1V  plan-5  C13  0.020
 A1V  plan-5  C15  0.020
 A1V  plan-5  C17  0.020
 A1V  plan-5  N14  0.020
 A1V  plan-5  C16  0.020
 A1V  plan-5  C18  0.020
 A1V  plan-5  C19  0.020
 A1V  plan-5  C27  0.020
 A1V  plan-5  H1   0.020
 A1V  plan-5  H10  0.020
 A1V  plan-6  C21  0.020
 A1V  plan-6  C24  0.020
 A1V  plan-6  O25  0.020
 A1V  plan-6  O26  0.020
 A1V  plan-7  C29  0.020
 A1V  plan-7  C32  0.020
 A1V  plan-7  O33  0.020
 A1V  plan-7  O34  0.020

