# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 06:29:42 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
#
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
 9UO  9UO  6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine  ligand  40  27  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9UO
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
 9UO  C10  C   CR6   0   0.398   0.0296   0.9156  -0.0436
 9UO  C13  C   CR16  0  -0.145   0.3534   4.6550  -0.2686
 9UO  C15  C   CR6   0   0.143  -1.8664   3.9771   0.1561
 9UO  C21  C   CH1   0  -0.294   3.9023  -0.2758  -0.8386
 9UO  C22  C   CH3   0  -0.679   4.7665  -0.8972  -1.9270
 9UO  C01  C   CH3   0  -0.675  -3.4585  -2.7199   1.8661
 9UO  C02  C   CH1   0  -0.294  -2.9172  -1.8590   0.7327
 9UO  C03  C   CT    0   1.002  -3.6956  -2.0642  -0.5601
 9UO  C08  C   CR6   0   0.624  -0.5887  -1.2125   0.2256
 9UO  C11  C   CR6   0   0.156  -0.2901   2.3684  -0.0543
 9UO  C12  C   CR16  0  -0.289   0.7042   3.3121  -0.2721
 9UO  C14  C   CR16  0  -0.255  -0.9642   5.0130  -0.0508
 9UO  C19  C   CR6   0   0.634   1.5406  -0.7201  -0.2659
 9UO  C23  C   CT    0   1.003   4.6998   0.0101   0.4270
 9UO  F04  F   F     0  -0.311  -3.6676  -3.3410  -0.9690
 9UO  F05  F   F     0  -0.308  -4.9836  -1.7250  -0.4187
 9UO  F06  F   F     0  -0.303  -3.2006  -1.3283  -1.5617
 9UO  F24  F   F     0  -0.311   5.2698  -1.0963   0.9252
 9UO  F25  F   F     0  -0.308   5.6832   0.8906   0.1977
 9UO  F26  F   F     0  -0.302   3.9332   0.5188   1.3975
 9UO  N07  N   NH1   0  -0.667  -1.5257  -2.1365   0.4997
 9UO  N09  N   N     0  -0.471  -0.9508   0.0757   0.2225
 9UO  N17  N   N     0  -0.385  -1.5598   2.7089   0.1579
 9UO  N18  N   N     0  -0.500   1.2848   0.5912  -0.2999
 9UO  N20  N   NH1   0  -0.668   2.7929  -1.1352  -0.5227
 9UO  N27  N   N     0  -0.511   0.6402  -1.6632  -0.0072
 9UO  H1   H   HCR6  0   0.290   1.1021   5.4176  -0.4335
 9UO  H2   H   HCH1  0   0.306   3.5090   0.6799  -1.1893
 9UO  H3   H   HCH3  0   0.246   5.1363  -1.8816  -1.6396
 9UO  H4   H   HCH3  0   0.264   4.1709  -1.0095  -2.8308
 9UO  H5   H   HCH3  0   0.257   5.6216  -0.2688  -2.1689
 9UO  H6   H   HCH3  0   0.245  -3.3105  -3.7833   1.6767
 9UO  H7   H   HCH3  0   0.263  -2.9358  -2.4633   2.7854
 9UO  H8   H   HCH3  0   0.255  -4.5206  -2.5449   2.0282
 9UO  H9   H   HCH1  0   0.307  -3.0154  -0.8049   0.9965
 9UO  H10  H   HCR6  0   0.286   1.7247   3.0014  -0.4383
 9UO  H11  H   HCR6  0   0.298  -1.2799   6.0462  -0.0389
 9UO  H12  H   HNH1  0   0.404  -1.2166  -3.0970   0.5091
 9UO  H13  H   HNH1  0   0.405   2.9447  -2.1326  -0.5135
 9UO  CL1  CL  CL    0  -0.110  -3.5350   4.3699   0.4384

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
 9UO  C22  C21  single    1.522  0.020  1.522
 9UO  F26  C23  single    1.337  0.020  1.337
 9UO  F25  C23  single    1.340  0.020  1.340
 9UO  C23  C21  single    1.523  0.020  1.523
 9UO  C23  F24  single    1.341  0.020  1.341
 9UO  C21  N20  single    1.438  0.020  1.438
 9UO  N20  C19  single    1.344  0.020  1.344
 9UO  C13  C12  aromatic  1.388  0.020  1.388
 9UO  C13  C14  aromatic  1.383  0.020  1.383
 9UO  C12  C11  aromatic  1.388  0.020  1.388
 9UO  N18  C19  aromatic  1.337  0.020  1.337
 9UO  N18  C10  aromatic  1.321  0.020  1.321
 9UO  C19  N27  aromatic  1.329  0.020  1.329
 9UO  C14  C15  aromatic  1.389  0.020  1.389
 9UO  C11  C10  single    1.488  0.020  1.488
 9UO  C11  N17  aromatic  1.332  0.020  1.332
 9UO  C10  N09  aromatic  1.318  0.020  1.318
 9UO  N27  C08  aromatic  1.330  0.020  1.330
 9UO  C15  N17  aromatic  1.305  0.020  1.305
 9UO  C15  CL1  single    1.737  0.020  1.737
 9UO  N09  C08  aromatic  1.338  0.020  1.338
 9UO  C08  N07  single    1.344  0.020  1.344
 9UO  F04  C03  single    1.341  0.020  1.341
 9UO  N07  C02  single    1.438  0.020  1.438
 9UO  C02  C03  single    1.523  0.020  1.523
 9UO  C02  C01  single    1.523  0.020  1.523
 9UO  C03  F05  single    1.339  0.020  1.339
 9UO  C03  F06  single    1.338  0.020  1.338
 9UO  C13  H1   single    0.930  0.020  1.080
 9UO  C21  H2   single    0.970  0.020  1.090
 9UO  C22  H3   single    0.970  0.020  1.090
 9UO  C22  H4   single    0.970  0.020  1.090
 9UO  C22  H5   single    0.970  0.020  1.090
 9UO  C01  H6   single    0.970  0.020  1.090
 9UO  C01  H7   single    0.970  0.020  1.090
 9UO  C01  H8   single    0.970  0.020  1.090
 9UO  C02  H9   single    0.970  0.020  1.090
 9UO  C12  H10  single    0.930  0.020  1.080
 9UO  C14  H11  single    0.930  0.020  1.080
 9UO  N07  H12  single    0.860  0.020  1.020
 9UO  N20  H13  single    0.860  0.020  1.020

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
 9UO  N18  C10  N09  126.10  3.000
 9UO  N09  C10  C11  117.64  3.000
 9UO  N18  C10  C11  116.26  3.000
 9UO  H1   C13  C14  120.08  3.000
 9UO  H1   C13  C12  120.46  3.000
 9UO  C14  C13  C12  119.46  3.000
 9UO  CL1  C15  N17  116.44  3.000
 9UO  CL1  C15  C14  118.64  3.000
 9UO  N17  C15  C14  124.92  3.000
 9UO  H2   C21  N20  108.41  3.000
 9UO  H2   C21  C23  106.94  3.000
 9UO  N20  C21  C23  109.48  3.000
 9UO  H2   C21  C22  109.41  3.000
 9UO  N20  C21  C22  110.54  3.000
 9UO  C23  C21  C22  111.93  3.000
 9UO  H5   C22  H4   107.76  3.000
 9UO  H5   C22  H3   108.27  3.000
 9UO  H4   C22  H3   108.15  3.000
 9UO  H5   C22  C21  111.67  3.000
 9UO  H4   C22  C21  108.98  3.000
 9UO  H3   C22  C21  111.88  3.000
 9UO  H8   C01  H7   107.75  3.000
 9UO  H8   C01  H6   108.37  3.000
 9UO  H7   C01  H6   108.15  3.000
 9UO  H8   C01  C02  111.52  3.000
 9UO  H7   C01  C02  108.95  3.000
 9UO  H6   C01  C02  111.96  3.000
 9UO  H9   C02  N07  108.22  3.000
 9UO  H9   C02  C03  106.82  3.000
 9UO  N07  C02  C03  109.33  3.000
 9UO  H9   C02  C01  109.53  3.000
 9UO  C03  C02  C01  111.96  3.000
 9UO  N07  C02  C01  110.83  3.000
 9UO  F06  C03  F05  107.19  3.000
 9UO  F06  C03  F04  106.72  3.000
 9UO  F05  C03  F04  107.06  3.000
 9UO  F06  C03  C02  111.86  3.000
 9UO  F05  C03  C02  111.58  3.000
 9UO  F04  C03  C02  112.11  3.000
 9UO  N27  C08  N09  125.18  3.000
 9UO  N09  C08  N07  118.27  3.000
 9UO  N27  C08  N07  116.55  3.000
 9UO  N17  C11  C12  122.29  3.000
 9UO  N17  C11  C10  116.97  3.000
 9UO  C12  C11  C10  120.73  3.000
 9UO  H10  C12  C11  120.37  3.000
 9UO  H10  C12  C13  121.18  3.000
 9UO  C11  C12  C13  118.44  3.000
 9UO  H11  C14  C15  121.44  3.000
 9UO  H11  C14  C13  121.86  3.000
 9UO  C15  C14  C13  116.69  3.000
 9UO  N27  C19  N20  116.69  3.000
 9UO  N27  C19  N18  124.85  3.000
 9UO  N20  C19  N18  118.46  3.000
 9UO  F26  C23  F25  107.16  3.000
 9UO  F25  C23  F24  107.09  3.000
 9UO  F26  C23  F24  106.73  3.000
 9UO  F24  C23  C21  112.12  3.000
 9UO  F25  C23  C21  111.44  3.000
 9UO  F26  C23  C21  111.98  3.000
 9UO  H12  N07  C08  116.28  3.000
 9UO  H12  N07  C02  118.59  3.000
 9UO  C08  N07  C02  125.10  3.000
 9UO  C08  N09  C10  114.37  3.000
 9UO  C11  N17  C15  118.19  3.000
 9UO  C19  N18  C10  114.69  3.000
 9UO  H13  N20  C19  116.34  3.000
 9UO  H13  N20  C21  118.46  3.000
 9UO  C19  N20  C21  125.17  3.000
 9UO  C19  N27  C08  114.81  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
 9UO  CONST_01  N27  C19  N18  C10    0.00  0.0  0
 9UO  CONST_02  C13  C12  C11  C10  180.00  0.0  0
 9UO  CONST_03  C15  N17  C11  C10  180.00  0.0  0
 9UO  CONST_04  N27  C08  N09  C10    0.00  0.0  0
 9UO  CONST_05  N17  C11  C12  C13    0.00  0.0  0
 9UO  CONST_06  N17  C15  C14  C13    0.00  0.0  0
 9UO  CONST_07  C12  C13  C14  C15    0.00  0.0  0
 9UO  CONST_08  C12  C11  N17  C15    0.00  0.0  0
 9UO  CONST_09  N18  C19  N27  C08    0.00  0.0  0
 9UO  CONST_10  N18  C10  N09  C08    0.00  0.0  0
 9UO  CONST_11  C11  C10  N09  C08  180.00  0.0  0
 9UO  CONST_12  C14  C13  C12  C11    0.00  0.0  0
 9UO  CONST_13  C19  N18  C10  C11  180.00  0.0  0
 9UO  CONST_14  C14  C15  N17  C11    0.00  0.0  0
 9UO  CONST_15  N18  C10  C11  C12    0.00  0.0  0
 9UO  CONST_16  N09  C10  C11  C12  180.00  0.0  0
 9UO  CONST_17  N09  C10  N18  C19    0.00  0.0  0
 9UO  CONST_18  N09  C08  N27  C19    0.00  0.0  0
 9UO  CONST_19  N17  C11  C10  N09    0.00  0.0  0
 9UO  CONST_20  N18  C10  C11  N17  180.00  0.0  0
 9UO  CONST_21  N20  C19  N18  C10  180.00  0.0  0
 9UO  CONST_22  N07  C08  N09  C10  180.00  0.0  0
 9UO  CONST_23  CL1  C15  C14  C13  180.00  0.0  0
 9UO  CONST_24  N20  C19  N27  C08  180.00  0.0  0
 9UO  CONST_25  CL1  C15  N17  C11  180.00  0.0  0
 9UO  CONST_26  N07  C08  N27  C19  180.00  0.0  0
 9UO  CONST_27  H10  C12  C11  C10    0.00  0.0  0
 9UO  CONST_28  H1   C13  C14  C15  180.00  0.0  0
 9UO  CONST_29  H11  C14  C13  C12  180.00  0.0  0
 9UO  CONST_30  N18  C19  N20  C21    0.00  0.0  0
 9UO  CONST_31  N27  C19  N20  C21  180.00  0.0  0
 9UO  CONST_32  N27  C08  N07  C02  180.00  0.0  0
 9UO  CONST_33  N09  C08  N07  C02    0.00  0.0  0
 9UO  CONST_34  H12  N07  C08  N09  180.00  0.0  0
 9UO  CONST_35  H13  N20  C19  N18  180.00  0.0  0

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
 9UO  chir_01  C21  C22  C23  N20  positiv
 9UO  chir_02  C02  N07  C03  C01  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
 9UO  plan-1  C10  0.020
 9UO  plan-1  C13  0.020
 9UO  plan-1  C15  0.020
 9UO  plan-1  C11  0.020
 9UO  plan-1  C12  0.020
 9UO  plan-1  C14  0.020
 9UO  plan-1  N17  0.020
 9UO  plan-1  H1   0.020
 9UO  plan-1  H10  0.020
 9UO  plan-1  H11  0.020
 9UO  plan-1  CL1  0.020
 9UO  plan-2  C10  0.020
 9UO  plan-2  C08  0.020
 9UO  plan-2  C11  0.020
 9UO  plan-2  C19  0.020
 9UO  plan-2  N07  0.020
 9UO  plan-2  N09  0.020
 9UO  plan-2  N18  0.020
 9UO  plan-2  N20  0.020
 9UO  plan-2  N27  0.020
 9UO  plan-3  C02  0.020
 9UO  plan-3  C08  0.020
 9UO  plan-3  N07  0.020
 9UO  plan-3  H12  0.020
 9UO  plan-4  C21  0.020
 9UO  plan-4  C19  0.020
 9UO  plan-4  N20  0.020
 9UO  plan-4  H13  0.020

