# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 03:47:56 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: ~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C#CCNc2ccnc(c2)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
 U7Q  U7Q  "~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine"
  ligand  31  21  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U7Q
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
 U7Q  C10   C  CH2   0  -0.492  -53.5689   0.1193   -7.6300
 U7Q  C13   C  CR16  0  -0.411  -51.9765  -2.6280   -9.6116
 U7Q  C17   C  CR16  0  -0.391  -54.0232  -1.4680  -10.0411
 U7Q  C02   C  CR6   0   0.531  -53.6174   5.9965  -11.1605
 U7Q  C03   C  CR16  0  -0.404  -54.8020   5.3111  -10.9639
 U7Q  C04   C  CR16  0  -0.268  -54.7673   4.1073  -10.2807
 U7Q  C05   C  CR6   0  -0.130  -53.5600   3.5950   -9.7962
 U7Q  C06   C  CR16  0  -0.269  -52.3807   4.3100  -10.0231
 U7Q  C07   C  CR16  0  -0.404  -52.4038   5.5128  -10.7087
 U7Q  C08   C  CSP   0   0.202  -53.5416   2.3717   -9.0633
 U7Q  C09   C  CSP   0   0.009  -53.5393   1.3478   -8.4280
 U7Q  C12   C  CR6   0   0.501  -52.8973  -1.6374   -9.2227
 U7Q  C14   C  CR6   0  -0.014  -52.2354  -3.3590  -10.7479
 U7Q  C16   C  CR16  0  -0.080  -54.1602  -2.2647  -11.1620
 U7Q  C18   C  CT    0   1.041  -51.2585  -4.4098  -11.2088
 U7Q  F19   F  F     0  -0.315  -50.3831  -3.9087  -12.0932
 U7Q  F20   F  F     0  -0.304  -51.8712  -5.4329  -11.8048
 U7Q  F21   F  F     0  -0.305  -50.5436  -4.9093  -10.1945
 U7Q  N11   N  NH1   0  -0.682  -52.6882  -0.9186   -8.0994
 U7Q  N15   N  N     0  -0.451  -53.2949  -3.1998  -11.5326
 U7Q  H102  H  HCH2  0   0.307  -53.2822   0.3502   -6.6033
 U7Q  H101  H  HCH2  0   0.284  -54.5973  -0.2495   -7.5777
 U7Q  H131  H  HCR6  0   0.286  -51.0924  -2.8024   -9.0116
 U7Q  H171  H  HCR6  0   0.281  -54.7824  -0.7288   -9.8274
 U7Q  H031  H  HCR6  0   0.286  -55.7367   5.7100  -11.3354
 U7Q  H041  H  HCR6  0   0.271  -55.6864   3.5604  -10.1176
 U7Q  H061  H  HCR6  0   0.271  -51.4394   3.9229   -9.6572
 U7Q  H071  H  HCR6  0   0.285  -51.4914   6.0675  -10.8839
 U7Q  H161  H  HCR6  0   0.267  -55.0271  -2.1337  -11.7999
 U7Q  H111  H  HNH1  0   0.406  -51.8017  -1.0136   -7.6325
 U7Q  F01   F  F     0  -0.308  -53.6461   7.1689  -11.8078

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
 U7Q  F19  C18   single    1.341  0.020  1.341
 U7Q  F01  C02   single    1.340  0.020  1.340
 U7Q  F20  C18   single    1.333  0.020  1.333
 U7Q  C03  C02   aromatic  1.383  0.020  1.383
 U7Q  C03  C04   aromatic  1.385  0.020  1.385
 U7Q  C18  C14   single    1.507  0.020  1.507
 U7Q  C18  F21   single    1.338  0.020  1.338
 U7Q  N15  C16   aromatic  1.327  0.020  1.327
 U7Q  N15  C14   aromatic  1.328  0.020  1.328
 U7Q  C02  C07   aromatic  1.382  0.020  1.382
 U7Q  C16  C17   aromatic  1.382  0.020  1.382
 U7Q  C14  C13   aromatic  1.376  0.020  1.376
 U7Q  C04  C05   aromatic  1.398  0.020  1.398
 U7Q  C07  C06   aromatic  1.385  0.020  1.385
 U7Q  C17  C12   aromatic  1.402  0.020  1.402
 U7Q  C05  C06   aromatic  1.398  0.020  1.398
 U7Q  C05  C08   single    1.426  0.020  1.426
 U7Q  C13  C12   aromatic  1.407  0.020  1.407
 U7Q  C12  N11   single    1.350  0.020  1.350
 U7Q  C08  C09   triple    1.205  0.020  1.205
 U7Q  C09  C10   single    1.465  0.020  1.465
 U7Q  N11  C10   single    1.440  0.020  1.440
 U7Q  C10  H102  single    0.970  0.020  1.090
 U7Q  C10  H101  single    0.970  0.020  1.090
 U7Q  C13  H131  single    0.930  0.020  1.080
 U7Q  C17  H171  single    0.930  0.020  1.080
 U7Q  C03  H031  single    0.930  0.020  1.080
 U7Q  C04  H041  single    0.930  0.020  1.080
 U7Q  C06  H061  single    0.930  0.020  1.080
 U7Q  C07  H071  single    0.930  0.020  1.080
 U7Q  C16  H161  single    0.930  0.020  1.080
 U7Q  N11  H111  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
 U7Q  H101  C10  H102  105.87  3.000
 U7Q  H101  C10  N11   110.34  3.000
 U7Q  H102  C10  N11   107.39  3.000
 U7Q  H101  C10  C09   109.13  3.000
 U7Q  H102  C10  C09   109.26  3.000
 U7Q  N11   C10  C09   114.49  3.000
 U7Q  H131  C13  C14   121.73  3.000
 U7Q  H131  C13  C12   119.64  3.000
 U7Q  C14   C13  C12   118.63  3.000
 U7Q  H171  C17  C16   119.01  3.000
 U7Q  H171  C17  C12   122.09  3.000
 U7Q  C16   C17  C12   118.90  3.000
 U7Q  F01   C02  C07   118.87  3.000
 U7Q  C07   C02  C03   122.16  3.000
 U7Q  F01   C02  C03   118.97  3.000
 U7Q  H031  C03  C04   120.77  3.000
 U7Q  H031  C03  C02   120.56  3.000
 U7Q  C04   C03  C02   118.67  3.000
 U7Q  H041  C04  C05   119.75  3.000
 U7Q  H041  C04  C03   119.51  3.000
 U7Q  C05   C04  C03   120.74  3.000
 U7Q  C08   C05  C06   120.75  3.000
 U7Q  C08   C05  C04   120.23  3.000
 U7Q  C06   C05  C04   119.01  3.000
 U7Q  H061  C06  C07   119.53  3.000
 U7Q  H061  C06  C05   119.76  3.000
 U7Q  C07   C06  C05   120.71  3.000
 U7Q  H071  C07  C06   120.76  3.000
 U7Q  H071  C07  C02   120.53  3.000
 U7Q  C06   C07  C02   118.71  3.000
 U7Q  C09   C08  C05   180.00  3.000
 U7Q  C08   C09  C10   180.00  3.000
 U7Q  N11   C12  C17   123.07  3.000
 U7Q  N11   C12  C13   120.22  3.000
 U7Q  C17   C12  C13   116.69  3.000
 U7Q  N15   C14  C18   114.83  3.000
 U7Q  N15   C14  C13   125.07  3.000
 U7Q  C18   C14  C13   120.08  3.000
 U7Q  H161  C16  N15   116.24  3.000
 U7Q  H161  C16  C17   119.13  3.000
 U7Q  N15   C16  C17   124.62  3.000
 U7Q  F21   C18  F20   107.34  3.000
 U7Q  F21   C18  F19   106.90  3.000
 U7Q  F20   C18  F19   106.97  3.000
 U7Q  F21   C18  C14   112.01  3.000
 U7Q  F20   C18  C14   111.96  3.000
 U7Q  F19   C18  C14   111.36  3.000
 U7Q  H111  N11  C12   118.18  3.000
 U7Q  H111  N11  C10   117.10  3.000
 U7Q  C12   N11  C10   124.08  3.000
 U7Q  C16   N15  C14   116.09  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
 U7Q  CONST_01  C16   N15  C14  C13     0.00   0.0  0
 U7Q  CONST_02  C16   C17  C12  C13     0.00   0.0  0
 U7Q  CONST_03  C14   N15  C16  C17     0.00   0.0  0
 U7Q  CONST_04  C14   C13  C12  C17     0.00   0.0  0
 U7Q  CONST_05  C05   C04  C03  C02     0.00   0.0  0
 U7Q  CONST_06  C05   C06  C07  C02     0.00   0.0  0
 U7Q  CONST_07  C06   C07  C02  C03     0.00   0.0  0
 U7Q  CONST_08  C06   C05  C04  C03     0.00   0.0  0
 U7Q  CONST_09  C07   C02  C03  C04     0.00   0.0  0
 U7Q  CONST_10  C07   C06  C05  C04     0.00   0.0  0
 U7Q  CONST_11  N15   C16  C17  C12     0.00   0.0  0
 U7Q  CONST_12  N15   C14  C13  C12     0.00   0.0  0
 U7Q  CONST_13  C08   C05  C04  C03   180.00   0.0  0
 U7Q  CONST_14  F01   C02  C03  C04   180.00   0.0  0
 U7Q  CONST_15  F01   C02  C07  C06   180.00   0.0  0
 U7Q  CONST_16  C08   C05  C06  C07   180.00   0.0  0
 U7Q  CONST_17  C18   C14  C13  C12   180.00   0.0  0
 U7Q  CONST_18  N11   C12  C13  C14   180.00   0.0  0
 U7Q  CONST_19  C18   C14  N15  C16   180.00   0.0  0
 U7Q  CONST_20  N11   C12  C17  C16   180.00   0.0  0
 U7Q  CONST_21  H171  C17  C12  C13   180.00   0.0  0
 U7Q  CONST_22  H131  C13  C12  C17   180.00   0.0  0
 U7Q  CONST_23  H041  C04  C03  C02   180.00   0.0  0
 U7Q  CONST_24  H061  C06  C07  C02   180.00   0.0  0
 U7Q  CONST_25  H071  C07  C02  C03   180.00   0.0  0
 U7Q  CONST_26  H061  C06  C05  C04   180.00   0.0  0
 U7Q  CONST_27  H031  C03  C04  C05   180.00   0.0  0
 U7Q  CONST_28  H071  C07  C06  C05   180.00   0.0  0
 U7Q  CONST_29  H041  C04  C05  C06   180.00   0.0  0
 U7Q  CONST_30  H031  C03  C02  C07   180.00   0.0  0
 U7Q  CONST_31  H161  C16  C17  C12   180.00   0.0  0
 U7Q  CONST_32  H161  C16  N15  C14   180.00   0.0  0
 U7Q  CONST_33  H171  C17  C16  N15   180.00   0.0  0
 U7Q  CONST_34  H131  C13  C14  N15   180.00   0.0  0
 U7Q  CONST_35  C17   C12  N11  C10     0.00   0.0  0
 U7Q  CONST_36  C13   C12  N11  C10   180.00   0.0  0
 U7Q  CONST_37  H111  N11  C12  C13     0.00   0.0  0
 U7Q  CONST_38  H111  N11  C12  C17   180.00   0.0  0
 U7Q  Var_01    F19   C18  C14  C13   -92.90  30.0  2
 U7Q  Var_02    F20   C18  C14  C13   147.40  30.0  2
 U7Q  Var_03    F21   C18  C14  C13    26.76  30.0  2
 U7Q  Var_04    N15   C14  C18  F19    85.47  30.0  2
 U7Q  Var_05    N15   C14  C18  F20   -34.23  30.0  2
 U7Q  Var_06    N15   C14  C18  F21  -154.87  30.0  2
 U7Q  Var_07    C05   C08  C09  C10    11.43  30.0  1
 U7Q  Var_08    C12   N11  C10  C09   -71.76  30.0  1
 U7Q  Var_09    H102  C10  N11  C12   166.74  30.0  3
 U7Q  Var_10    H101  C10  N11  C12    51.80  30.0  3
 U7Q  Var_11    N11   C10  C09  C08   176.19  30.0  3
 U7Q  Var_12    H102  C10  C09  C08   -63.35  30.0  3
 U7Q  Var_13    H101  C10  C09  C08    51.97  30.0  3
 U7Q  Var_14    H111  N11  C10  C09    98.89  30.0  1

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
 U7Q  plan-1  C02   0.020
 U7Q  plan-1  C03   0.020
 U7Q  plan-1  C04   0.020
 U7Q  plan-1  C05   0.020
 U7Q  plan-1  C06   0.020
 U7Q  plan-1  C07   0.020
 U7Q  plan-1  C08   0.020
 U7Q  plan-1  C09   0.020
 U7Q  plan-1  H031  0.020
 U7Q  plan-1  H041  0.020
 U7Q  plan-1  H061  0.020
 U7Q  plan-1  H071  0.020
 U7Q  plan-1  F01   0.020
 U7Q  plan-2  C13   0.020
 U7Q  plan-2  C17   0.020
 U7Q  plan-2  C12   0.020
 U7Q  plan-2  C14   0.020
 U7Q  plan-2  C16   0.020
 U7Q  plan-2  C18   0.020
 U7Q  plan-2  N11   0.020
 U7Q  plan-2  N15   0.020
 U7Q  plan-2  H131  0.020
 U7Q  plan-2  H171  0.020
 U7Q  plan-2  H161  0.020
 U7Q  plan-3  C10   0.020
 U7Q  plan-3  C12   0.020
 U7Q  plan-3  N11   0.020
 U7Q  plan-3  H111  0.020

