# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:21:42 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
#
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
 7FT  7FT  4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine  ligand  51  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7FT
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
 7FT  C13  C   CR6   0   0.213  -2.4370   0.0843   1.2384
 7FT  C15  C   CR16  0  -0.137  -4.4271   1.1835   1.0515
 7FT  C17  C   CR6   0   0.387  -3.9496  -0.5473  -0.4845
 7FT  C20  C   CR6   0   0.089   3.3105  -2.4588   0.2636
 7FT  C21  C   CR16  0  -0.285   2.6190  -3.4500  -0.4296
 7FT  C22  C   CR16  0  -0.243   2.6183  -4.7624   0.0206
 7FT  C24  C   CR16  0  -0.243   4.0011  -4.1227   1.8758
 7FT  C28  C   CH3   0  -0.414  -3.8309  -0.9144  -2.7941
 7FT  N01  N   N     0  -0.459   1.3278   3.1749  -1.0339
 7FT  C02  C   CR6   0   0.537   0.1601   3.2710  -0.3629
 7FT  N03  N   N     0  -0.473  -0.3711   2.3307   0.4084
 7FT  C04  C   CR56  0   0.558   0.3497   1.2253   0.4892
 7FT  C05  C   CR56  0   0.047   1.5876   0.9915  -0.1520
 7FT  C06  C   CR6   0   0.070   2.0049   2.0654  -0.9178
 7FT  N07  N   NR5   0  -0.523   0.0395   0.1243   1.2058
 7FT  C08  C   CR15  0  -0.031   1.0551  -0.8036   1.0419
 7FT  C09  C   CR5   0  -0.046   2.0236  -0.3252   0.2169
 7FT  C12  C   CH2   0  -0.413  -1.1491  -0.0439   2.0158
 7FT  N14  N   N     0  -0.418  -3.2677   1.0215   1.6713
 7FT  C16  C   CR6   0  -0.060  -4.8315   0.4405  -0.0467
 7FT  C18  C   CR6   0  -0.020  -2.7311  -0.7585   0.1604
 7FT  C19  C   CH2   0  -0.576   3.2735  -1.0322  -0.2112
 7FT  C23  C   CR16  0  -0.270   3.3104  -5.1030   1.1767
 7FT  C25  C   CR16  0  -0.302   3.9989  -2.8097   1.4204
 7FT  O27  O   O2    0  -0.483  -4.3204  -1.3363  -1.5262
 7FT  C29  C   CH3   0  -0.720  -6.1581   0.6660  -0.7026
 7FT  H1   H   HCR6  0   0.254  -5.0818   1.9552   1.4459
 7FT  H2   H   HCR6  0   0.247   2.0762  -3.1902  -1.3312
 7FT  H3   H   HCR6  0   0.254   2.0782  -5.5208  -0.5316
 7FT  H4   H   HCR6  0   0.254   4.5438  -4.3787   2.7768
 7FT  H5   H   HCH3  0   0.258  -0.9966  -1.5002  -0.8943
 7FT  H6   H   HCH3  0   0.248  -1.3574  -2.3560   0.5934
 7FT  H7   H   HCH3  0   0.265  -2.3451  -2.6255  -0.8299
 7FT  H8   H   HCH3  0   0.245  -4.2099  -1.6173  -3.5325
 7FT  H9   H   HCH3  0   0.228  -4.1850   0.0880  -3.0471
 7FT  H10  H   HCH3  0   0.229  -2.7386  -0.9189  -2.8309
 7FT  H11  H   HCR5  0   0.291   0.9959  -1.7610   1.5353
 7FT  H12  H   HNH2  0   0.396  -0.2266   5.0777  -1.2058
 7FT  H13  H   HNH2  0   0.394  -1.4551   4.4817  -0.1776
 7FT  H14  H   HCH2  0   0.287  -1.1594   0.6979   2.8148
 7FT  H15  H   HCH2  0   0.285  -1.0792  -1.0257   2.4884
 7FT  H16  H   HCH2  0   0.260   4.1481  -0.4943   0.1647
 7FT  H17  H   HCH2  0   0.257   3.3514  -1.0030  -1.3011
 7FT  H18  H   HCR6  0   0.254   3.3127  -6.1266   1.5283
 7FT  H19  H   HCR6  0   0.248   4.5429  -2.0501   1.9698
 7FT  H20  H   HCH3  0   0.251  -6.7700  -0.2363  -0.6880
 7FT  H21  H   HCH3  0   0.248  -6.7111   1.4508  -0.1884
 7FT  H22  H   HCH3  0   0.246  -6.0534   0.9674  -1.7459
 7FT  C26  C   CH3   0  -0.753  -1.8116  -1.8638  -0.2658
 7FT  N11  N   NH2   0  -0.824  -0.4936   4.4482  -0.4691
 7FT  CL   CL  CL    0  -0.103   3.5020   1.9824  -1.7869

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
 7FT  C24  C25  aromatic  1.390  0.020  1.390
 7FT  C24  C23  aromatic  1.388  0.020  1.388
 7FT  C25  C20  aromatic  1.391  0.020  1.391
 7FT  C23  C22  aromatic  1.390  0.020  1.390
 7FT  CL   C06  single    1.733  0.020  1.733
 7FT  C20  C19  single    1.504  0.020  1.504
 7FT  C20  C21  aromatic  1.393  0.020  1.393
 7FT  C19  C09  single    1.498  0.020  1.498
 7FT  C22  C21  aromatic  1.388  0.020  1.388
 7FT  C06  C05  aromatic  1.383  0.020  1.383
 7FT  C06  N01  aromatic  1.305  0.020  1.305
 7FT  C09  C05  aromatic  1.435  0.020  1.435
 7FT  C09  C08  aromatic  1.359  0.020  1.359
 7FT  C28  O27  single    1.423  0.020  1.423
 7FT  C05  C04  aromatic  1.414  0.020  1.414
 7FT  N01  C02  aromatic  1.350  0.020  1.350
 7FT  C08  N07  aromatic  1.385  0.020  1.385
 7FT  O27  C17  single    1.358  0.020  1.358
 7FT  C04  N07  aromatic  1.350  0.020  1.350
 7FT  C04  N03  aromatic  1.322  0.020  1.322
 7FT  C02  N03  aromatic  1.327  0.020  1.327
 7FT  C02  N11  single    1.351  0.020  1.351
 7FT  C29  C16  single    1.497  0.020  1.497
 7FT  N07  C12  single    1.448  0.020  1.448
 7FT  C17  C16  aromatic  1.395  0.020  1.395
 7FT  C17  C18  aromatic  1.395  0.020  1.395
 7FT  C26  C18  single    1.500  0.020  1.500
 7FT  C16  C15  aromatic  1.386  0.020  1.386
 7FT  C18  C13  aromatic  1.400  0.020  1.400
 7FT  C15  N14  aromatic  1.325  0.020  1.325
 7FT  C13  N14  aromatic  1.325  0.020  1.325
 7FT  C13  C12  single    1.510  0.020  1.510
 7FT  C15  H1   single    0.930  0.020  1.080
 7FT  C21  H2   single    0.930  0.020  1.080
 7FT  C22  H3   single    0.930  0.020  1.080
 7FT  C24  H4   single    0.930  0.020  1.080
 7FT  C26  H5   single    0.970  0.020  1.090
 7FT  C26  H6   single    0.970  0.020  1.090
 7FT  C26  H7   single    0.970  0.020  1.090
 7FT  C28  H8   single    0.970  0.020  1.090
 7FT  C28  H9   single    0.970  0.020  1.090
 7FT  C28  H10  single    0.970  0.020  1.090
 7FT  C08  H11  single    0.930  0.020  1.080
 7FT  N11  H12  single    0.890  0.020  1.040
 7FT  N11  H13  single    0.890  0.020  1.040
 7FT  C12  H14  single    0.970  0.020  1.090
 7FT  C12  H15  single    0.970  0.020  1.090
 7FT  C19  H16  single    0.970  0.020  1.090
 7FT  C19  H17  single    0.970  0.020  1.090
 7FT  C23  H18  single    0.930  0.020  1.080
 7FT  C25  H19  single    0.930  0.020  1.080
 7FT  C29  H20  single    0.970  0.020  1.090
 7FT  C29  H21  single    0.970  0.020  1.090
 7FT  C29  H22  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
 7FT  C18  C13  N14  123.08  3.000
 7FT  N14  C13  C12  115.25  3.000
 7FT  C18  C13  C12  121.65  3.000
 7FT  H1   C15  C16  119.52  3.000
 7FT  H1   C15  N14  116.40  3.000
 7FT  C16  C15  N14  124.09  3.000
 7FT  O27  C17  C18  120.34  3.000
 7FT  C18  C17  C16  120.97  3.000
 7FT  O27  C17  C16  118.65  3.000
 7FT  C25  C20  C19  120.93  3.000
 7FT  C19  C20  C21  120.36  3.000
 7FT  C25  C20  C21  118.68  3.000
 7FT  H2   C21  C22  119.76  3.000
 7FT  H2   C21  C20  119.47  3.000
 7FT  C22  C21  C20  120.77  3.000
 7FT  H3   C22  C23  120.08  3.000
 7FT  H3   C22  C21  119.82  3.000
 7FT  C23  C22  C21  120.10  3.000
 7FT  H4   C24  C25  119.80  3.000
 7FT  H4   C24  C23  120.11  3.000
 7FT  C25  C24  C23  120.09  3.000
 7FT  H10  C28  H9   108.65  3.000
 7FT  H10  C28  H8   108.83  3.000
 7FT  H9   C28  H8   108.82  3.000
 7FT  H10  C28  O27  111.87  3.000
 7FT  H9   C28  O27  111.52  3.000
 7FT  H8   C28  O27  107.07  3.000
 7FT  C06  N01  C02  117.71  3.000
 7FT  N11  C02  N03  118.00  3.000
 7FT  N11  C02  N01  116.20  3.000
 7FT  N03  C02  N01  125.78  3.000
 7FT  C04  N03  C02  114.18  3.000
 7FT  N07  C04  C05  107.89  3.000
 7FT  N07  C04  N03  126.09  3.000
 7FT  C05  C04  N03  126.02  3.000
 7FT  C09  C05  C06  139.71  3.000
 7FT  C09  C05  C04  107.53  3.000
 7FT  C06  C05  C04  112.76  3.000
 7FT  C05  C06  N01  123.56  3.000
 7FT  N01  C06  CL   116.38  3.000
 7FT  C05  C06  CL   120.06  3.000
 7FT  C12  N07  C08  126.16  3.000
 7FT  C12  N07  C04  125.48  3.000
 7FT  C08  N07  C04  108.36  3.000
 7FT  H11  C08  C09  128.98  3.000
 7FT  H11  C08  N07  120.01  3.000
 7FT  C09  C08  N07  111.00  3.000
 7FT  C19  C09  C08  127.00  3.000
 7FT  C08  C09  C05  105.21  3.000
 7FT  C19  C09  C05  127.79  3.000
 7FT  H15  C12  H14  107.17  3.000
 7FT  H15  C12  N07  107.10  3.000
 7FT  H14  C12  N07  109.79  3.000
 7FT  H15  C12  C13  110.72  3.000
 7FT  H14  C12  C13  108.15  3.000
 7FT  N07  C12  C13  113.72  3.000
 7FT  C15  N14  C13  118.83  3.000
 7FT  C29  C16  C17  121.98  3.000
 7FT  C17  C16  C15  116.35  3.000
 7FT  C29  C16  C15  121.66  3.000
 7FT  C26  C18  C17  121.05  3.000
 7FT  C26  C18  C13  122.27  3.000
 7FT  C17  C18  C13  116.65  3.000
 7FT  H17  C19  H16  105.82  3.000
 7FT  H17  C19  C09  109.37  3.000
 7FT  H16  C19  C09  109.68  3.000
 7FT  H17  C19  C20  109.78  3.000
 7FT  H16  C19  C20  109.78  3.000
 7FT  C09  C19  C20  112.20  3.000
 7FT  H18  C23  C24  120.22  3.000
 7FT  H18  C23  C22  120.20  3.000
 7FT  C24  C23  C22  119.58  3.000
 7FT  H19  C25  C24  119.69  3.000
 7FT  H19  C25  C20  119.54  3.000
 7FT  C24  C25  C20  120.77  3.000
 7FT  C28  O27  C17  114.66  3.000
 7FT  H22  C29  H21  107.53  3.000
 7FT  H22  C29  H20  107.18  3.000
 7FT  H21  C29  H20  107.76  3.000
 7FT  H22  C29  C16  112.06  3.000
 7FT  H21  C29  C16  110.59  3.000
 7FT  H20  C29  C16  111.52  3.000
 7FT  H7   C26  H6   107.29  3.000
 7FT  H7   C26  H5   107.51  3.000
 7FT  H6   C26  H5   107.05  3.000
 7FT  H7   C26  C18  111.27  3.000
 7FT  H6   C26  C18  111.37  3.000
 7FT  H5   C26  C18  112.09  3.000
 7FT  H13  N11  H12  116.47  3.000
 7FT  H13  N11  C02  117.98  3.000
 7FT  H12  N11  C02  118.36  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
 7FT  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 7FT  CONST_02  C16  C15  N14  C13     0.00   0.0  0
 7FT  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 7FT  CONST_04  C18  C13  N14  C15     0.00   0.0  0
 7FT  CONST_05  N14  C15  C16  C17     0.00   0.0  0
 7FT  CONST_06  N14  C13  C18  C17     0.00   0.0  0
 7FT  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 7FT  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 7FT  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 7FT  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 7FT  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 7FT  CONST_12  C25  C20  C21  C22     0.00   0.0  0
 7FT  CONST_13  C09  C05  C06  N01   180.00   0.0  0
 7FT  CONST_14  C04  C05  C06  N01     0.00   0.0  0
 7FT  CONST_15  C04  N03  C02  N01     0.00   0.0  0
 7FT  CONST_16  C05  C06  N01  C02     0.00   0.0  0
 7FT  CONST_17  C05  C04  N03  C02     0.00   0.0  0
 7FT  CONST_18  N07  C04  N03  C02   180.00   0.0  0
 7FT  CONST_19  C06  C05  C04  N03     0.00   0.0  0
 7FT  CONST_20  C09  C05  C04  N03   180.00   0.0  0
 7FT  CONST_21  C08  N07  C04  N03   180.00   0.0  0
 7FT  CONST_22  C06  N01  C02  N03     0.00   0.0  0
 7FT  CONST_23  C08  C09  C05  C04     0.00   0.0  0
 7FT  CONST_24  C09  C08  N07  C04     0.00   0.0  0
 7FT  CONST_25  N07  C08  C09  C05     0.00   0.0  0
 7FT  CONST_26  C08  N07  C04  C05     0.00   0.0  0
 7FT  CONST_27  C08  C09  C05  C06   180.00   0.0  0
 7FT  CONST_28  N07  C04  C05  C06   180.00   0.0  0
 7FT  CONST_29  C09  C05  C04  N07     0.00   0.0  0
 7FT  CONST_30  O27  C17  C18  C13   180.00   0.0  0
 7FT  CONST_31  O27  C17  C16  C15   180.00   0.0  0
 7FT  CONST_32  C12  C13  N14  C15   180.00   0.0  0
 7FT  CONST_33  C12  C13  C18  C17   180.00   0.0  0
 7FT  CONST_34  C19  C20  C21  C22   180.00   0.0  0
 7FT  CONST_35  C19  C20  C25  C24   180.00   0.0  0
 7FT  CONST_36  C16  C17  C18  C26   180.00   0.0  0
 7FT  CONST_37  N14  C13  C18  C26   180.00   0.0  0
 7FT  CONST_38  C09  C05  C06  CL      0.00   0.0  0
 7FT  CONST_39  C04  C05  C06  CL    180.00   0.0  0
 7FT  CONST_40  C02  N01  C06  CL    180.00   0.0  0
 7FT  CONST_41  C12  N07  C04  N03     0.00   0.0  0
 7FT  CONST_42  C19  C09  C05  C04   180.00   0.0  0
 7FT  CONST_43  N11  C02  N03  C04   180.00   0.0  0
 7FT  CONST_44  C12  N07  C04  C05   180.00   0.0  0
 7FT  CONST_45  C19  C09  C05  C06     0.00   0.0  0
 7FT  CONST_46  N11  C02  N01  C06   180.00   0.0  0
 7FT  CONST_47  C19  C09  C08  N07   180.00   0.0  0
 7FT  CONST_48  C12  N07  C08  C09   180.00   0.0  0
 7FT  CONST_49  C29  C16  C15  N14   180.00   0.0  0
 7FT  CONST_50  C29  C16  C17  C18   180.00   0.0  0
 7FT  CONST_51  H1   C15  N14  C13   180.00   0.0  0
 7FT  CONST_52  H4   C24  C25  C20   180.00   0.0  0
 7FT  CONST_53  H3   C22  C21  C20   180.00   0.0  0
 7FT  CONST_54  H19  C25  C20  C21   180.00   0.0  0
 7FT  CONST_55  H18  C23  C22  C21   180.00   0.0  0
 7FT  CONST_56  H11  C08  N07  C04   180.00   0.0  0
 7FT  CONST_57  H2   C21  C22  C23   180.00   0.0  0
 7FT  CONST_59  H13  N11  C02  N01   180.00   0.0  0
 7FT  Var_01    C08  N07  C12  C13  -121.29  30.0  3
 7FT  Var_02    C05  C09  C19  C20  -173.73  30.0  2
 7FT  Var_03    C09  C19  C20  C21    80.84  30.0  2
 7FT  Var_04    C18  C13  C12  N07    59.17  30.0  2
 7FT  Var_05    C16  C17  O27  C28    96.27  30.0  2
 7FT  Var_06    H5   C26  C18  C13   -81.58  30.0  2
 7FT  Var_07    H20  C29  C16  C15  -120.69  30.0  2
 7FT  Var_08    H8   C28  O27  C17  -179.17  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
 7FT  plan-1  C13  0.020
 7FT  plan-1  C15  0.020
 7FT  plan-1  C17  0.020
 7FT  plan-1  C12  0.020
 7FT  plan-1  N14  0.020
 7FT  plan-1  C16  0.020
 7FT  plan-1  C18  0.020
 7FT  plan-1  O27  0.020
 7FT  plan-1  C29  0.020
 7FT  plan-1  H1   0.020
 7FT  plan-1  C26  0.020
 7FT  plan-2  C20  0.020
 7FT  plan-2  C21  0.020
 7FT  plan-2  C22  0.020
 7FT  plan-2  C24  0.020
 7FT  plan-2  C19  0.020
 7FT  plan-2  C23  0.020
 7FT  plan-2  C25  0.020
 7FT  plan-2  H2   0.020
 7FT  plan-2  H3   0.020
 7FT  plan-2  H4   0.020
 7FT  plan-2  H18  0.020
 7FT  plan-2  H19  0.020
 7FT  plan-3  N01  0.020
 7FT  plan-3  C02  0.020
 7FT  plan-3  N03  0.020
 7FT  plan-3  C04  0.020
 7FT  plan-3  C05  0.020
 7FT  plan-3  C06  0.020
 7FT  plan-3  N07  0.020
 7FT  plan-3  C08  0.020
 7FT  plan-3  C09  0.020
 7FT  plan-3  C12  0.020
 7FT  plan-3  C19  0.020
 7FT  plan-3  H11  0.020
 7FT  plan-3  N11  0.020
 7FT  plan-3  CL   0.020
 7FT  plan-4  C02  0.020
 7FT  plan-4  H12  0.020
 7FT  plan-4  H13  0.020
 7FT  plan-4  N11  0.020

