# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 16:08:19 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: ~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3
#
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
 YBA  YBA  "~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide"
  ligand  45  29  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YBA
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
 YBA  C10  C  CR5   0   0.354  208.2973  -26.8259  41.7557
 YBA  C13  C  CR5   0   0.204  207.6467  -27.9875  43.5489
 YBA  C17  C  CR5   0   0.080  208.0635  -28.9598  47.8586
 YBA  C22  C  CR15  0  -0.549  209.4491  -30.8674  48.3809
 YBA  C24  C  CH2   0  -0.280  206.0108  -27.5177  47.6297
 YBA  C28  C  CR16  0  -0.325  208.6118  -25.6623  39.6006
 YBA  C05  C  CR6   0  -0.419  209.7876  -23.5617  39.4418
 YBA  C06  C  CR6   0   0.605  209.9549  -23.6051  40.8185
 YBA  C08  C  CR16  0  -0.477  209.4867  -24.6438  41.5907
 YBA  C09  C  CR6   0   0.092  208.7986  -25.6978  40.9848
 YBA  C11  C  CR15  0  -0.366  207.9529  -28.0980  41.3290
 YBA  C12  C  CR15  0  -0.317  207.5425  -28.8241  42.4561
 YBA  C14  C  C     0   0.523  207.3408  -28.3386  44.9441
 YBA  C16  C  CH1   0  -0.151  207.5011  -27.6794  47.3071
 YBA  C19  C  CR5   0   0.308  208.3584  -30.7020  49.1720
 YBA  C29  C  CR16  0  -0.247  209.1041  -24.6159  38.8443
 YBA  F01  F  F     0  -0.298  210.0943  -22.5659  37.3397
 YBA  F03  F  F     0  -0.309  209.8384  -21.2447  39.0164
 YBA  F04  F  F     0  -0.310  211.6753  -22.3322  38.7753
 YBA  N15  N  NH1   0  -0.672  207.8351  -27.5327  45.9079
 YBA  N18  N  N     0  -0.404  207.5864  -29.6116  48.8628
 YBA  N27  N  NR15  0  -0.710  208.1139  -26.7855  43.1028
 YBA  O21  O  OH1   0  -0.662  208.0495  -30.8574  51.5038
 YBA  O26  O  O     0  -0.468  206.6945  -29.3458  45.1952
 YBA  S23  S  S2    0   0.229  209.5155  -29.6304  47.1970
 YBA  H1   H  HCH2  0   0.214  206.9444  -31.9565  50.1276
 YBA  H2   H  HCH2  0   0.211  208.6206  -32.4705  50.3079
 YBA  H3   H  HCR5  0   0.302  210.1920  -31.6483  48.4320
 YBA  H4   H  HCH2  0   0.237  205.4519  -28.3555  47.2159
 YBA  H5   H  HCH2  0   0.222  205.9109  -27.5815  48.7189
 YBA  H6   H  HCR6  0   0.267  208.0679  -26.4543  39.1047
 YBA  H7   H  HCR6  0   0.283  209.6909  -24.6236  42.6537
 YBA  H8   H  HCR5  0   0.262  208.0222  -28.4678  40.3183
 YBA  H9   H  HCR5  0   0.261  207.2290  -29.8551  42.4834
 YBA  H10  H  HCH1  0   0.298  208.0312  -26.8617  47.8070
 YBA  H11  H  HCR6  0   0.286  208.9415  -24.6256  37.7758
 YBA  H12  H  HNH1  0   0.407  208.3942  -26.7337  45.6639
 YBA  H13  H  HNH2  0   0.353  204.4951  -26.2662  47.1590
 YBA  H14  H  HNH2  0   0.342  205.8462  -25.4935  47.5874
 YBA  H16  H  HNR5  0   0.424  208.1597  -25.9405  43.6518
 YBA  H17  H  HOH1  0   0.455  207.6716  -31.3948  52.2065
 YBA  F07  F  F     0  -0.297  210.6059  -22.6075  41.4267
 YBA  C02  C  CT    0   1.062  210.3455  -22.4268  38.6434
 YBA  N25  N  NH2   0  -0.798  205.5011  -26.2857  47.0592
 YBA  C20  C  CH2   0  -0.224  207.9643  -31.5924  50.3026

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
 YBA  F01  C02  single    1.335  0.020  1.335
 YBA  C02  F04  single    1.340  0.020  1.340
 YBA  C02  F03  single    1.339  0.020  1.339
 YBA  C02  C05  single    1.496  0.020  1.496
 YBA  C29  C05  aromatic  1.391  0.020  1.391
 YBA  C29  C28  aromatic  1.382  0.020  1.382
 YBA  C05  C06  aromatic  1.388  0.020  1.388
 YBA  C28  C09  aromatic  1.397  0.020  1.397
 YBA  C06  F07  single    1.337  0.020  1.337
 YBA  C06  C08  aromatic  1.376  0.020  1.376
 YBA  C09  C08  aromatic  1.397  0.020  1.397
 YBA  C09  C10  single    1.455  0.020  1.455
 YBA  C11  C10  aromatic  1.385  0.020  1.385
 YBA  C11  C12  aromatic  1.402  0.020  1.402
 YBA  C10  N27  aromatic  1.360  0.020  1.360
 YBA  C12  C13  aromatic  1.380  0.020  1.380
 YBA  N27  C13  aromatic  1.365  0.020  1.365
 YBA  C13  C14  single    1.471  0.020  1.471
 YBA  C14  O26  double    1.223  0.020  1.223
 YBA  C14  N15  single    1.350  0.020  1.350
 YBA  N15  C16  single    1.446  0.020  1.446
 YBA  S23  C17  aromatic  1.731  0.020  1.731
 YBA  S23  C22  aromatic  1.714  0.020  1.714
 YBA  C16  C24  single    1.533  0.020  1.533
 YBA  C16  C17  single    1.503  0.020  1.503
 YBA  C24  N25  single    1.450  0.020  1.450
 YBA  C17  N18  aromatic  1.289  0.020  1.289
 YBA  C22  C19  aromatic  1.358  0.020  1.358
 YBA  N18  C19  aromatic  1.371  0.020  1.371
 YBA  C19  C20  single    1.492  0.020  1.492
 YBA  C20  O21  single    1.411  0.020  1.411
 YBA  C20  H1   single    0.970  0.020  1.090
 YBA  C20  H2   single    0.970  0.020  1.090
 YBA  C22  H3   single    0.930  0.020  1.080
 YBA  C24  H4   single    0.970  0.020  1.090
 YBA  C24  H5   single    0.970  0.020  1.090
 YBA  C28  H6   single    0.930  0.020  1.080
 YBA  C08  H7   single    0.930  0.020  1.080
 YBA  C11  H8   single    0.930  0.020  1.080
 YBA  C12  H9   single    0.930  0.020  1.080
 YBA  C16  H10  single    0.970  0.020  1.090
 YBA  C29  H11  single    0.930  0.020  1.080
 YBA  N15  H12  single    0.860  0.020  1.020
 YBA  N25  H13  single    0.890  0.020  1.040
 YBA  N25  H14  single    0.890  0.020  1.040
 YBA  N27  H16  single    0.860  0.020  1.020
 YBA  O21  H17  single    0.850  0.020  0.980

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
 YBA  N27  C10  C11  107.39  3.000
 YBA  N27  C10  C09  123.23  3.000
 YBA  C11  C10  C09  129.37  3.000
 YBA  N27  C13  C14  126.27  3.000
 YBA  C14  C13  C12  126.21  3.000
 YBA  N27  C13  C12  107.51  3.000
 YBA  S23  C17  N18  114.36  3.000
 YBA  N18  C17  C16  125.32  3.000
 YBA  S23  C17  C16  120.24  3.000
 YBA  H3   C22  S23  121.91  3.000
 YBA  H3   C22  C19  127.86  3.000
 YBA  S23  C22  C19  110.23  3.000
 YBA  H5   C24  H4   106.63  3.000
 YBA  H5   C24  N25  114.11  3.000
 YBA  H4   C24  N25  108.89  3.000
 YBA  H5   C24  C16  106.95  3.000
 YBA  H4   C24  C16  109.74  3.000
 YBA  N25  C24  C16  110.39  3.000
 YBA  H6   C28  C29  118.88  3.000
 YBA  H6   C28  C09  120.20  3.000
 YBA  C29  C28  C09  120.92  3.000
 YBA  C29  C05  C06  117.50  3.000
 YBA  C06  C05  C02  120.56  3.000
 YBA  C29  C05  C02  121.94  3.000
 YBA  F07  C06  C08  118.25  3.000
 YBA  C08  C06  C05  122.63  3.000
 YBA  F07  C06  C05  119.12  3.000
 YBA  H7   C08  C09  122.19  3.000
 YBA  H7   C08  C06  118.21  3.000
 YBA  C09  C08  C06  119.58  3.000
 YBA  C08  C09  C28  118.45  3.000
 YBA  C08  C09  C10  121.65  3.000
 YBA  C28  C09  C10  119.89  3.000
 YBA  H8   C11  C12  126.48  3.000
 YBA  H8   C11  C10  125.99  3.000
 YBA  C12  C11  C10  107.50  3.000
 YBA  H9   C12  C11  126.92  3.000
 YBA  H9   C12  C13  125.57  3.000
 YBA  C11  C12  C13  107.49  3.000
 YBA  O26  C14  N15  122.59  3.000
 YBA  N15  C14  C13  117.30  3.000
 YBA  O26  C14  C13  120.09  3.000
 YBA  H10  C16  N15  104.72  3.000
 YBA  H10  C16  C24  107.20  3.000
 YBA  N15  C16  C24  114.67  3.000
 YBA  H10  C16  C17  106.71  3.000
 YBA  C24  C16  C17  112.10  3.000
 YBA  N15  C16  C17  110.79  3.000
 YBA  N18  C19  C22  114.69  3.000
 YBA  N18  C19  C20  119.78  3.000
 YBA  C22  C19  C20  125.53  3.000
 YBA  H11  C29  C05  120.35  3.000
 YBA  H11  C29  C28  118.73  3.000
 YBA  C05  C29  C28  120.92  3.000
 YBA  H12  N15  C16  116.36  3.000
 YBA  H12  N15  C14  120.32  3.000
 YBA  C16  N15  C14  123.07  3.000
 YBA  C19  N18  C17  111.68  3.000
 YBA  H16  N27  C13  125.14  3.000
 YBA  H16  N27  C10  123.90  3.000
 YBA  C13  N27  C10  110.11  3.000
 YBA  H17  O21  C20  107.89  3.000
 YBA  C22  S23  C17   89.03  3.000
 YBA  F04  C02  F03  106.62  3.000
 YBA  F03  C02  F01  107.02  3.000
 YBA  F04  C02  F01  106.88  3.000
 YBA  F03  C02  C05  112.33  3.000
 YBA  F04  C02  C05  111.80  3.000
 YBA  F01  C02  C05  111.84  3.000
 YBA  H14  N25  H13  105.81  3.000
 YBA  H14  N25  C24  109.85  3.000
 YBA  H13  N25  C24  109.10  3.000
 YBA  H2   C20  H1   106.94  3.000
 YBA  H2   C20  O21  112.15  3.000
 YBA  H1   C20  O21  111.40  3.000
 YBA  H2   C20  C19  108.88  3.000
 YBA  H1   C20  C19  108.83  3.000
 YBA  O21  C20  C19  108.56  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
 YBA  CONST_01  C29  C28  C09  C10   180.00   0.0  0
 YBA  CONST_02  C06  C08  C09  C10   180.00   0.0  0
 YBA  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 YBA  CONST_04  C12  C13  N27  C10     0.00   0.0  0
 YBA  CONST_05  C09  C10  N27  C13   180.00   0.0  0
 YBA  CONST_06  C11  C10  N27  C13     0.00   0.0  0
 YBA  CONST_07  C19  C22  S23  C17     0.00   0.0  0
 YBA  CONST_08  C22  C19  N18  C17     0.00   0.0  0
 YBA  CONST_09  N18  C17  S23  C22     0.00   0.0  0
 YBA  CONST_10  C06  C05  C29  C28     0.00   0.0  0
 YBA  CONST_11  C06  C08  C09  C28     0.00   0.0  0
 YBA  CONST_14  C09  C28  C29  C05     0.00   0.0  0
 YBA  CONST_15  C09  C08  C06  C05     0.00   0.0  0
 YBA  CONST_16  C29  C05  C06  C08     0.00   0.0  0
 YBA  CONST_17  C29  C28  C09  C08     0.00   0.0  0
 YBA  CONST_20  C12  C11  C10  C09   180.00   0.0  0
 YBA  CONST_21  N27  C13  C12  C11     0.00   0.0  0
 YBA  CONST_22  N27  C10  C11  C12     0.00   0.0  0
 YBA  CONST_23  S23  C17  N18  C19     0.00   0.0  0
 YBA  CONST_24  S23  C22  C19  N18     0.00   0.0  0
 YBA  CONST_25  C14  C13  N27  C10   180.00   0.0  0
 YBA  CONST_26  C20  C19  N18  C17   180.00   0.0  0
 YBA  CONST_27  S23  C22  C19  C20   180.00   0.0  0
 YBA  CONST_28  C16  C17  S23  C22   180.00   0.0  0
 YBA  CONST_29  C02  C05  C29  C28   180.00   0.0  0
 YBA  CONST_30  C08  C06  C05  C02   180.00   0.0  0
 YBA  CONST_31  F07  C06  C08  C09   180.00   0.0  0
 YBA  CONST_32  C14  C13  C12  C11   180.00   0.0  0
 YBA  CONST_33  C19  N18  C17  C16   180.00   0.0  0
 YBA  CONST_34  F07  C06  C05  C29   180.00   0.0  0
 YBA  CONST_35  H6   C28  C09  C10     0.00   0.0  0
 YBA  CONST_36  H7   C08  C09  C10     0.00   0.0  0
 YBA  CONST_37  H9   C12  C11  C10   180.00   0.0  0
 YBA  CONST_38  H8   C11  C12  C13   180.00   0.0  0
 YBA  CONST_39  H3   C22  S23  C17   180.00   0.0  0
 YBA  CONST_40  H7   C08  C09  C28   180.00   0.0  0
 YBA  CONST_41  H6   C28  C29  C05   180.00   0.0  0
 YBA  CONST_42  H7   C08  C06  C05   180.00   0.0  0
 YBA  CONST_43  H11  C29  C05  C06   180.00   0.0  0
 YBA  CONST_44  H6   C28  C09  C08   180.00   0.0  0
 YBA  CONST_45  H11  C29  C28  C09   180.00   0.0  0
 YBA  CONST_46  H8   C11  C10  C09     0.00   0.0  0
 YBA  CONST_47  H16  N27  C10  C09     0.00   0.0  0
 YBA  CONST_48  H16  N27  C10  C11   180.00   0.0  0
 YBA  CONST_49  H16  N27  C13  C12   180.00   0.0  0
 YBA  CONST_50  H3   C22  C19  N18   180.00   0.0  0
 YBA  CONST_51  H8   C11  C10  N27   180.00   0.0  0
 YBA  CONST_52  H9   C12  C13  N27   180.00   0.0  0
 YBA  CONST_53  C16  N15  C14  C13   180.00   0.0  0
 YBA  CONST_54  H12  N15  C14  C13     0.00   0.0  0
 YBA  CONST_55  O26  C14  N15  C16     0.00   0.0  0
 YBA  CONST_56  H12  N15  C14  O26   180.00   0.0  0
 YBA  Var_01    O21  C20  C19  C22   115.01  30.0  2
 YBA  Var_02    F01  C02  C05  C06   179.46  30.0  2
 YBA  Var_03    F04  C02  C05  C06    59.65  30.0  2
 YBA  Var_04    F03  C02  C05  C06   -60.17  30.0  2
 YBA  Var_05    O26  C14  C13  C12   -15.54  30.0  2
 YBA  Var_06    N15  C14  C13  C12   162.49  30.0  2
 YBA  Var_07    F01  C02  C05  C29     0.39  30.0  2
 YBA  Var_08    F04  C02  C05  C29  -119.43  30.0  2
 YBA  Var_09    F03  C02  C05  C29   120.76  30.0  2
 YBA  Var_10    N27  C13  C14  N15   -15.92  30.0  2
 YBA  Var_11    O21  C20  C19  N18   -65.11  30.0  2
 YBA  Var_12    O26  C14  C13  N27   166.06  30.0  2
 YBA  Var_13    H1   C20  C19  C22  -123.57  30.0  2
 YBA  Var_14    H2   C20  C19  C22    -7.34  30.0  2
 YBA  Var_15    H1   C20  C19  N18    56.30  30.0  2
 YBA  Var_16    H2   C20  C19  N18   172.53  30.0  2
 YBA  Var_17    H13  N25  C24  C16   171.40  30.0  3
 YBA  Var_18    H14  N25  C24  C16   -73.03  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
 YBA  chir_01  C16  N15  C24  C17  negativ

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
 YBA  plan-1  C10  0.020
 YBA  plan-1  C13  0.020
 YBA  plan-1  C09  0.020
 YBA  plan-1  C11  0.020
 YBA  plan-1  C12  0.020
 YBA  plan-1  C14  0.020
 YBA  plan-1  N27  0.020
 YBA  plan-1  H8   0.020
 YBA  plan-1  H9   0.020
 YBA  plan-1  H16  0.020
 YBA  plan-2  C17  0.020
 YBA  plan-2  C22  0.020
 YBA  plan-2  C16  0.020
 YBA  plan-2  C19  0.020
 YBA  plan-2  N18  0.020
 YBA  plan-2  S23  0.020
 YBA  plan-2  H3   0.020
 YBA  plan-2  C20  0.020
 YBA  plan-3  C10  0.020
 YBA  plan-3  C28  0.020
 YBA  plan-3  C05  0.020
 YBA  plan-3  C06  0.020
 YBA  plan-3  C08  0.020
 YBA  plan-3  C09  0.020
 YBA  plan-3  C29  0.020
 YBA  plan-3  H6   0.020
 YBA  plan-3  H7   0.020
 YBA  plan-3  H11  0.020
 YBA  plan-3  F07  0.020
 YBA  plan-3  C02  0.020
 YBA  plan-4  C13  0.020
 YBA  plan-4  C14  0.020
 YBA  plan-4  C16  0.020
 YBA  plan-4  N15  0.020
 YBA  plan-4  O26  0.020
 YBA  plan-4  H12  0.020

