# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 10:37:25 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: {(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4F
#
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
 O5M  O5M  {(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone  ligand  49  28  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O5M
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
 O5M  C3   C  CR5   0   0.267   1.2319   0.1747  -0.4450
 O5M  C11  C  CR16  0  -0.071   6.5040   1.8027  -0.9249
 O5M  C12  C  CR16  0  -0.363   7.4794   1.0975  -0.2406
 O5M  C13  C  CR6   0   0.195   7.1018   0.0105   0.5448
 O5M  C14  C  CR16  0  -0.361   5.7497  -0.3010   0.5898
 O5M  C15  C  CH3   0  -0.726   8.1092  -0.7748   1.3251
 O5M  C16  C  CH2   0  -0.346  -0.6421  -1.8140  -1.4963
 O5M  C17  C  CH2   0  -0.188  -1.3878  -3.0264  -0.9965
 O5M  C19  C  CH2   0  -0.166  -3.1507  -1.7106  -0.3009
 O5M  C20  C  CH1   0  -0.080  -2.4811  -0.3937  -0.7103
 O5M  C21  C  CH2   0  -0.558  -2.8933   0.6800   0.3114
 O5M  C22  C  CR6   0  -0.083  -4.3846   0.8817   0.3525
 O5M  C23  C  CR16  0  -0.278  -5.0283   1.5865  -0.6644
 O5M  C24  C  CR16  0  -0.254  -6.4008   1.7844  -0.6584
 O5M  C25  C  CR16  0  -0.253  -7.1666   1.2807   0.3848
 O5M  C26  C  CR16  0  -0.401  -6.5561   0.5813   1.4153
 O5M  C27  C  CR6   0   0.509  -5.1866   0.3976   1.3753
 O5M  C4   C  CR15  0  -0.476   2.3837   0.8227  -0.8250
 O5M  C5   C  CR5   0   0.231   3.4041   0.1797  -0.1025
 O5M  C6   C  C     0   0.540  -0.1739   0.4561  -0.8073
 O5M  C9   C  CR6   0   0.192   4.8402   0.4701  -0.1305
 O5M  F28  F  F     0  -0.314  -4.6135  -0.2894   2.3813
 O5M  N1   N  N     0  -0.267   2.9037  -0.7771   0.6702
 O5M  N10  N  N     0  -0.440   5.2119   1.5057  -0.8786
 O5M  N2   N  NR15  0  -0.468   1.6086  -0.7689   0.4460
 O5M  N7   N  NT    0  -0.521  -1.0284  -0.6148  -0.7370
 O5M  O18  O  O2    0  -0.477  -2.7753  -2.8117  -1.0851
 O5M  O8   O  O     0  -0.431  -0.4997   1.5949  -1.0797
 O5M  H31  H  HCR6  0   0.260   6.7808   2.6505  -1.5420
 O5M  H32  H  HCR6  0   0.263   8.5175   1.3925  -0.3235
 O5M  H33  H  HCR6  0   0.261   5.4012  -1.1421   1.1752
 O5M  H36  H  HCH3  0   0.260   8.3605  -0.2551   2.2516
 O5M  H35  H  HCH3  0   0.251   7.7300  -1.7597   1.5926
 O5M  H34  H  HCH3  0   0.253   9.0354  -0.9015   0.7657
 O5M  H37  H  HCH2  0   0.281   0.4294  -1.9886  -1.4258
 O5M  H38  H  HCH2  0   0.258  -0.8709  -1.6585  -2.5572
 O5M  H39  H  HCH2  0   0.251  -1.1410  -3.8889  -1.6163
 O5M  H40  H  HCH2  0   0.212  -1.0925  -3.2514   0.0383
 O5M  H42  H  HCH2  0   0.208  -2.9216  -1.9018   0.7581
 O5M  H41  H  HCH2  0   0.253  -4.2309  -1.6061  -0.4010
 O5M  H43  H  HCH1  0   0.252  -2.8303  -0.1066  -1.7118
 O5M  H44  H  HCH2  0   0.264  -2.5047   0.3990   1.2919
 O5M  H45  H  HCH2  0   0.293  -2.4413   1.6336   0.0532
 O5M  H46  H  HCR6  0   0.262  -4.4337   1.9939  -1.4736
 O5M  H47  H  HCR6  0   0.261  -6.8703   2.3343  -1.4629
 O5M  H48  H  HCR6  0   0.267  -8.2375   1.4322   0.4022
 O5M  H49  H  HCR6  0   0.278  -7.1317   0.1808   2.2398
 O5M  H30  H  HCR5  0   0.275   2.4760   1.6314  -1.5294
 O5M  H29  H  HNR5  0   0.426   1.0062  -1.3886   0.9678

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
 O5M  C12  C11  aromatic  1.384  0.020  1.384
 O5M  C12  C13  aromatic  1.393  0.020  1.393
 O5M  C11  N10  aromatic  1.327  0.020  1.327
 O5M  C15  C13  single    1.497  0.020  1.497
 O5M  C13  C14  aromatic  1.388  0.020  1.388
 O5M  N10  C9   aromatic  1.331  0.020  1.331
 O5M  C14  C9   aromatic  1.393  0.020  1.393
 O5M  C9   C5   single    1.465  0.020  1.465
 O5M  C5   C4   aromatic  1.406  0.020  1.406
 O5M  C5   N1   aromatic  1.328  0.020  1.328
 O5M  C4   C3   aromatic  1.375  0.020  1.375
 O5M  N1   N2   aromatic  1.314  0.020  1.314
 O5M  N2   C3   aromatic  1.351  0.020  1.351
 O5M  C3   C6   single    1.479  0.020  1.479
 O5M  O8   C6   double    1.215  0.020  1.215
 O5M  C6   N7   single    1.372  0.020  1.372
 O5M  C24  C25  aromatic  1.389  0.020  1.389
 O5M  C24  C23  aromatic  1.387  0.020  1.387
 O5M  C25  C26  aromatic  1.387  0.020  1.387
 O5M  C23  C22  aromatic  1.395  0.020  1.395
 O5M  N7   C16  single    1.471  0.020  1.471
 O5M  N7   C20  single    1.470  0.020  1.470
 O5M  C26  C27  aromatic  1.382  0.020  1.382
 O5M  C16  C17  single    1.509  0.020  1.509
 O5M  C20  C21  single    1.538  0.020  1.538
 O5M  C20  C19  single    1.533  0.020  1.533
 O5M  C22  C27  aromatic  1.387  0.020  1.387
 O5M  C22  C21  single    1.505  0.020  1.505
 O5M  C27  F28  single    1.346  0.020  1.346
 O5M  C19  O18  single    1.403  0.020  1.403
 O5M  C17  O18  single    1.407  0.020  1.407
 O5M  C11  H31  single    0.930  0.020  1.080
 O5M  C12  H32  single    0.930  0.020  1.080
 O5M  C14  H33  single    0.930  0.020  1.080
 O5M  C15  H36  single    0.970  0.020  1.090
 O5M  C15  H35  single    0.970  0.020  1.090
 O5M  C15  H34  single    0.970  0.020  1.090
 O5M  C16  H37  single    0.970  0.020  1.090
 O5M  C16  H38  single    0.970  0.020  1.090
 O5M  C17  H39  single    0.970  0.020  1.090
 O5M  C17  H40  single    0.970  0.020  1.090
 O5M  C19  H42  single    0.970  0.020  1.090
 O5M  C19  H41  single    0.970  0.020  1.090
 O5M  C20  H43  single    0.970  0.020  1.090
 O5M  C21  H44  single    0.970  0.020  1.090
 O5M  C21  H45  single    0.970  0.020  1.090
 O5M  C23  H46  single    0.930  0.020  1.080
 O5M  C24  H47  single    0.930  0.020  1.080
 O5M  C25  H48  single    0.930  0.020  1.080
 O5M  C26  H49  single    0.930  0.020  1.080
 O5M  C4   H30  single    0.930  0.020  1.080
 O5M  N2   H29  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
 O5M  N2   C3   C6   124.02  3.000
 O5M  C6   C3   C4   129.71  3.000
 O5M  N2   C3   C4   106.13  3.000
 O5M  H31  C11  N10  116.32  3.000
 O5M  H31  C11  C12  119.97  3.000
 O5M  N10  C11  C12  123.71  3.000
 O5M  H32  C12  C13  121.04  3.000
 O5M  H32  C12  C11  119.94  3.000
 O5M  C13  C12  C11  119.02  3.000
 O5M  C15  C13  C14  121.39  3.000
 O5M  C14  C13  C12  117.21  3.000
 O5M  C15  C13  C12  121.39  3.000
 O5M  H33  C14  C9   119.97  3.000
 O5M  H33  C14  C13  120.37  3.000
 O5M  C9   C14  C13  119.67  3.000
 O5M  H34  C15  H35  108.48  3.000
 O5M  H34  C15  H36  107.18  3.000
 O5M  H35  C15  H36  107.59  3.000
 O5M  H34  C15  C13  111.45  3.000
 O5M  H35  C15  C13  111.61  3.000
 O5M  H36  C15  C13  110.35  3.000
 O5M  H38  C16  H37  106.92  3.000
 O5M  H38  C16  N7   109.21  3.000
 O5M  H37  C16  N7   110.86  3.000
 O5M  H38  C16  C17  109.35  3.000
 O5M  H37  C16  C17  109.66  3.000
 O5M  N7   C16  C17  110.75  3.000
 O5M  H40  C17  H39  108.20  3.000
 O5M  H40  C17  O18  110.82  3.000
 O5M  H39  C17  O18  107.94  3.000
 O5M  H40  C17  C16  110.09  3.000
 O5M  H39  C17  C16  109.60  3.000
 O5M  O18  C17  C16  110.12  3.000
 O5M  H41  C19  H42  108.14  3.000
 O5M  H41  C19  O18  106.81  3.000
 O5M  H42  C19  O18  110.24  3.000
 O5M  H41  C19  C20  109.03  3.000
 O5M  H42  C19  C20  108.38  3.000
 O5M  O18  C19  C20  114.08  3.000
 O5M  H43  C20  N7   109.69  3.000
 O5M  H43  C20  C21  109.74  3.000
 O5M  N7   C20  C21  112.45  3.000
 O5M  H43  C20  C19  109.21  3.000
 O5M  C21  C20  C19  107.76  3.000
 O5M  N7   C20  C19  107.90  3.000
 O5M  H45  C21  H44  106.94  3.000
 O5M  H45  C21  C22  107.52  3.000
 O5M  H44  C21  C22  111.26  3.000
 O5M  H45  C21  C20  110.07  3.000
 O5M  H44  C21  C20  108.76  3.000
 O5M  C22  C21  C20  112.16  3.000
 O5M  C27  C22  C23  116.57  3.000
 O5M  C27  C22  C21  123.10  3.000
 O5M  C23  C22  C21  120.33  3.000
 O5M  H46  C23  C24  119.51  3.000
 O5M  H46  C23  C22  118.77  3.000
 O5M  C24  C23  C22  121.72  3.000
 O5M  H47  C24  C25  120.25  3.000
 O5M  H47  C24  C23  119.93  3.000
 O5M  C25  C24  C23  119.82  3.000
 O5M  H48  C25  C26  119.63  3.000
 O5M  H48  C25  C24  120.48  3.000
 O5M  C26  C25  C24  119.89  3.000
 O5M  H49  C26  C27  119.98  3.000
 O5M  H49  C26  C25  121.23  3.000
 O5M  C27  C26  C25  118.79  3.000
 O5M  F28  C27  C26  117.90  3.000
 O5M  F28  C27  C22  118.88  3.000
 O5M  C26  C27  C22  123.22  3.000
 O5M  H30  C4   C5   128.15  3.000
 O5M  H30  C4   C3   127.35  3.000
 O5M  C5   C4   C3   104.50  3.000
 O5M  N1   C5   C9   121.55  3.000
 O5M  N1   C5   C4   110.80  3.000
 O5M  C9   C5   C4   127.65  3.000
 O5M  O8   C6   N7   125.16  3.000
 O5M  N7   C6   C3   115.53  3.000
 O5M  O8   C6   C3   119.22  3.000
 O5M  N10  C9   C5   116.02  3.000
 O5M  C5   C9   C14  121.35  3.000
 O5M  N10  C9   C14  122.63  3.000
 O5M  N2   N1   C5   105.52  3.000
 O5M  C9   N10  C11  117.77  3.000
 O5M  H29  N2   N1   119.73  3.000
 O5M  H29  N2   C3   127.09  3.000
 O5M  N1   N2   C3   113.05  3.000
 O5M  C6   N7   C20  119.95  3.000
 O5M  C20  N7   C16  113.05  3.000
 O5M  C6   N7   C16  116.51  3.000
 O5M  C19  O18  C17  110.39  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
 O5M  CONST_01  C9   C5   C4   C3   180.00   0.0  0
 O5M  CONST_02  N1   C5   C4   C3     0.00   0.0  0
 O5M  CONST_03  C5   N1   N2   C3     0.00   0.0  0
 O5M  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 O5M  CONST_05  C14  C9   N10  C11    0.00   0.0  0
 O5M  CONST_06  C5   C9   N10  C11  180.00   0.0  0
 O5M  CONST_07  C9   N10  C11  C12    0.00   0.0  0
 O5M  CONST_08  C9   C14  C13  C12    0.00   0.0  0
 O5M  CONST_09  N10  C11  C12  C13    0.00   0.0  0
 O5M  CONST_10  N10  C9   C14  C13    0.00   0.0  0
 O5M  CONST_11  C5   C9   C14  C13  180.00   0.0  0
 O5M  CONST_12  C4   C5   C9   C14  180.00   0.0  0
 O5M  CONST_13  N1   C5   C9   C14    0.00   0.0  0
 O5M  CONST_14  C25  C24  C23  C22    0.00   0.0  0
 O5M  CONST_15  C25  C26  C27  C22    0.00   0.0  0
 O5M  CONST_16  C26  C25  C24  C23    0.00   0.0  0
 O5M  CONST_17  C26  C27  C22  C23    0.00   0.0  0
 O5M  CONST_18  C27  C26  C25  C24    0.00   0.0  0
 O5M  CONST_19  C27  C22  C23  C24    0.00   0.0  0
 O5M  CONST_20  N10  C9   C5   C4     0.00   0.0  0
 O5M  CONST_21  N2   N1   C5   C4     0.00   0.0  0
 O5M  CONST_22  N1   N2   C3   C4     0.00   0.0  0
 O5M  CONST_23  N2   C3   C4   C5     0.00   0.0  0
 O5M  CONST_24  N2   N1   C5   C9   180.00   0.0  0
 O5M  CONST_25  N10  C9   C5   N1   180.00   0.0  0
 O5M  CONST_26  C15  C13  C12  C11  180.00   0.0  0
 O5M  CONST_27  C9   C14  C13  C15  180.00   0.0  0
 O5M  CONST_28  C24  C23  C22  C21  180.00   0.0  0
 O5M  CONST_29  C26  C27  C22  C21  180.00   0.0  0
 O5M  CONST_30  F28  C27  C22  C23  180.00   0.0  0
 O5M  CONST_31  F28  C27  C26  C25  180.00   0.0  0
 O5M  CONST_32  C6   C3   C4   C5   180.00   0.0  0
 O5M  CONST_33  N1   N2   C3   C6   180.00   0.0  0
 O5M  CONST_36  H33  C14  C13  C12  180.00   0.0  0
 O5M  CONST_37  H31  C11  C12  C13  180.00   0.0  0
 O5M  CONST_38  H32  C12  C13  C14  180.00   0.0  0
 O5M  CONST_39  H47  C24  C23  C22  180.00   0.0  0
 O5M  CONST_40  H49  C26  C27  C22  180.00   0.0  0
 O5M  CONST_41  H48  C25  C24  C23  180.00   0.0  0
 O5M  CONST_42  H46  C23  C24  C25  180.00   0.0  0
 O5M  CONST_43  H29  N2   C3   C4   180.00   0.0  0
 O5M  CONST_44  H30  C4   C5   C9     0.00   0.0  0
 O5M  CONST_46  O8   C6   N7   C20    0.00   0.0  0
 O5M  Var_01    C20  N7   C16  C17  -53.45  30.0  1
 O5M  Var_02    C20  C19  O18  C17   60.21  30.0  1
 O5M  Var_03    O18  C17  C16  N7    57.42  30.0  1
 O5M  Var_04    C23  C22  C21  C20  -75.63  30.0  3
 O5M  Var_05    N7   C6   C3   C4   154.85  30.0  2
 O5M  Var_06    H39  C17  O18  C19  179.87  30.0  1
 O5M  Var_07    H36  C15  C13  C12   80.19  30.0  2

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
 O5M  chir_01  C20  N7  C21  C19  positiv

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
 O5M  plan-1  C3   0.020
 O5M  plan-1  C4   0.020
 O5M  plan-1  C5   0.020
 O5M  plan-1  C6   0.020
 O5M  plan-1  C9   0.020
 O5M  plan-1  N1   0.020
 O5M  plan-1  N2   0.020
 O5M  plan-1  H30  0.020
 O5M  plan-1  H29  0.020
 O5M  plan-2  C11  0.020
 O5M  plan-2  C12  0.020
 O5M  plan-2  C13  0.020
 O5M  plan-2  C14  0.020
 O5M  plan-2  C15  0.020
 O5M  plan-2  C5   0.020
 O5M  plan-2  C9   0.020
 O5M  plan-2  N10  0.020
 O5M  plan-2  H31  0.020
 O5M  plan-2  H32  0.020
 O5M  plan-2  H33  0.020
 O5M  plan-3  C21  0.020
 O5M  plan-3  C22  0.020
 O5M  plan-3  C23  0.020
 O5M  plan-3  C24  0.020
 O5M  plan-3  C25  0.020
 O5M  plan-3  C26  0.020
 O5M  plan-3  C27  0.020
 O5M  plan-3  F28  0.020
 O5M  plan-3  H46  0.020
 O5M  plan-3  H47  0.020
 O5M  plan-3  H48  0.020
 O5M  plan-3  H49  0.020
 O5M  plan-4  C3   0.020
 O5M  plan-4  C16  0.020
 O5M  plan-4  C20  0.020
 O5M  plan-4  C6   0.020
 O5M  plan-4  N7   0.020
 O5M  plan-4  O8   0.020

