# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 01:18:16 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3
#
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
 GIT  GIT  "[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate"  ligand  47  27  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GIT
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
 GIT  C15   C  CH2   0  -0.357  19.4470  -17.2257  -33.2170
 GIT  C17   C  CR16  0  -0.288  21.5434  -16.4940  -34.4202
 GIT  C22   C  CR6   0   0.043  22.8913  -13.5470  -30.5158
 GIT  C12   C  C     0   0.752  18.7596  -14.8724  -32.8530
 GIT  C18   C  CR16  0  -0.239  22.9247  -16.4125  -34.5221
 GIT  C01   C  CH3   0  -0.773  16.7396  -14.2414  -26.9633
 GIT  C02   C  C     0   0.385  18.0613  -13.9214  -27.5890
 GIT  C04   C  CH2   0  -0.436  18.7708  -15.1145  -28.2117
 GIT  C08   C  CR5   0   0.108  21.8794  -14.0904  -29.6112
 GIT  C09   C  CR5   0   0.317  20.5205  -14.2307  -29.7873
 GIT  C10   C  CH2   0  -0.278  19.6285  -13.8602  -30.9116
 GIT  C16   C  CR6   0   0.103  20.9487  -17.0962  -33.3141
 GIT  C19   C  CR16  0  -0.260  23.7319  -16.9304  -33.5168
 GIT  C20   C  CR16  0  -0.239  23.1474  -17.5285  -32.4101
 GIT  C21   C  CR16  0  -0.301  21.7637  -17.6067  -32.3101
 GIT  C23   C  CR16  0  -0.287  23.9562  -12.8040  -30.0024
 GIT  C24   C  CR16  0  -0.241  24.9254  -12.2886  -30.8481
 GIT  C25   C  CR16  0  -0.259  24.8453  -12.5054  -32.2186
 GIT  C26   C  CR16  0  -0.237  23.7954  -13.2512  -32.7352
 GIT  C27   C  CR16  0  -0.315  22.8277  -13.7755  -31.8902
 GIT  N05   N  NR5   0  -0.306  20.1068  -14.7947  -28.6340
 GIT  N06   N  N     0  -0.082  21.1148  -14.9636  -27.7988
 GIT  N07   N  N     0  -0.310  22.1848  -14.5461  -28.3748
 GIT  N14   N  NH1   0  -0.660  18.7232  -16.0189  -33.5546
 GIT  O03   O  O     0  -0.370  18.5524  -12.8217  -27.6165
 GIT  O11   O  O2    0  -0.472  19.4624  -15.0221  -31.7206
 GIT  O13   O  O     0  -0.507  18.2264  -13.8330  -33.1789
 GIT  H151  H  HCH2  0   0.277  19.1025  -17.9906  -33.9140
 GIT  H152  H  HCH2  0   0.262  19.1695  -17.5753  -32.2206
 GIT  H171  H  HCR6  0   0.247  20.9249  -16.0847  -35.2105
 GIT  H181  H  HCR6  0   0.252  23.3728  -15.9423  -35.3883
 GIT  H012  H  HCH3  0   0.272  16.2252  -13.3391  -26.6424
 GIT  H1    H  HCH3  0   0.272  16.1079  -14.7937  -27.6609
 GIT  H011  H  HCH3  0   0.278  16.8953  -14.8912  -26.0993
 GIT  H041  H  HCH2  0   0.321  18.1882  -15.4812  -29.0597
 GIT  H042  H  HCH2  0   0.328  18.8237  -15.9352  -27.4950
 GIT  H102  H  HCH2  0   0.276  20.0896  -13.0508  -31.4807
 GIT  H101  H  HCH2  0   0.277  18.6623  -13.4999  -30.5517
 GIT  H191  H  HCR6  0   0.252  24.8093  -16.8614  -33.5942
 GIT  H201  H  HCR6  0   0.252  23.7673  -17.9278  -31.6174
 GIT  H211  H  HCR6  0   0.248  21.3130  -18.0674  -31.4385
 GIT  H231  H  HCR6  0   0.252  24.0188  -12.6209  -28.9373
 GIT  H241  H  HCR6  0   0.257  25.7437  -11.7119  -30.4369
 GIT  H251  H  HCR6  0   0.256  25.6016  -12.1004  -32.8784
 GIT  H261  H  HCR6  0   0.256  23.7343  -13.4428  -33.7984
 GIT  H271  H  HCR6  0   0.267  22.0435  -14.3954  -32.3067
 GIT  H141  H  HNH1  0   0.408  18.2378  -15.9812  -34.4357

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
 GIT  C17  C18   aromatic  1.387  0.020  1.387
 GIT  C17  C16   aromatic  1.393  0.020  1.393
 GIT  C18  C19   aromatic  1.389  0.020  1.389
 GIT  C15  C16   single    1.510  0.020  1.510
 GIT  C15  N14   single    1.447  0.020  1.447
 GIT  C16  C21   aromatic  1.390  0.020  1.390
 GIT  N14  C12   single    1.345  0.020  1.345
 GIT  C19  C20   aromatic  1.387  0.020  1.387
 GIT  O13  C12   double    1.213  0.020  1.213
 GIT  C12  O11   single    1.341  0.020  1.341
 GIT  C21  C20   aromatic  1.390  0.020  1.390
 GIT  C26  C25   aromatic  1.388  0.020  1.388
 GIT  C26  C27   aromatic  1.388  0.020  1.388
 GIT  C25  C24   aromatic  1.390  0.020  1.390
 GIT  C27  C22   aromatic  1.395  0.020  1.395
 GIT  O11  C10   single    1.426  0.020  1.426
 GIT  C10  C09   single    1.482  0.020  1.482
 GIT  C24  C23   aromatic  1.386  0.020  1.386
 GIT  C22  C23   aromatic  1.396  0.020  1.396
 GIT  C22  C08   single    1.462  0.020  1.462
 GIT  C09  C08   aromatic  1.377  0.020  1.377
 GIT  C09  N05   aromatic  1.349  0.020  1.349
 GIT  C08  N07   aromatic  1.353  0.020  1.353
 GIT  N05  C04   single    1.437  0.020  1.437
 GIT  N05  N06   aromatic  1.320  0.020  1.320
 GIT  C04  C02   single    1.521  0.020  1.521
 GIT  N07  N06   aromatic  1.285  0.020  1.285
 GIT  O03  C02   double    1.205  0.020  1.205
 GIT  C02  C01   single    1.497  0.020  1.497
 GIT  C15  H151  single    0.970  0.020  1.090
 GIT  C15  H152  single    0.970  0.020  1.090
 GIT  C17  H171  single    0.930  0.020  1.080
 GIT  C18  H181  single    0.930  0.020  1.080
 GIT  C01  H012  single    0.970  0.020  1.090
 GIT  C01  H1    single    0.970  0.020  1.090
 GIT  C01  H011  single    0.970  0.020  1.090
 GIT  C04  H041  single    0.970  0.020  1.090
 GIT  C04  H042  single    0.970  0.020  1.090
 GIT  C10  H102  single    0.970  0.020  1.090
 GIT  C10  H101  single    0.970  0.020  1.090
 GIT  C19  H191  single    0.930  0.020  1.080
 GIT  C20  H201  single    0.930  0.020  1.080
 GIT  C21  H211  single    0.930  0.020  1.080
 GIT  C23  H231  single    0.930  0.020  1.080
 GIT  C24  H241  single    0.930  0.020  1.080
 GIT  C25  H251  single    0.930  0.020  1.080
 GIT  C26  H261  single    0.930  0.020  1.080
 GIT  C27  H271  single    0.930  0.020  1.080
 GIT  N14  H141  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
 GIT  H152  C15  H151  106.16  3.000
 GIT  H152  C15  N14   110.66  3.000
 GIT  H151  C15  N14   106.12  3.000
 GIT  H152  C15  C16   109.81  3.000
 GIT  H151  C15  C16   109.46  3.000
 GIT  N14   C15  C16   114.26  3.000
 GIT  H171  C17  C16   119.91  3.000
 GIT  H171  C17  C18   119.50  3.000
 GIT  C16   C17  C18   120.59  3.000
 GIT  C27   C22  C23   118.96  3.000
 GIT  C23   C22  C08   119.87  3.000
 GIT  C27   C22  C08   121.15  3.000
 GIT  O13   C12  O11   123.57  3.000
 GIT  O11   C12  N14   111.08  3.000
 GIT  O13   C12  N14   125.35  3.000
 GIT  H181  C18  C19   120.02  3.000
 GIT  H181  C18  C17   119.76  3.000
 GIT  C19   C18  C17   120.22  3.000
 GIT  H011  C01  H1    106.69  3.000
 GIT  H011  C01  H012  109.14  3.000
 GIT  H1    C01  H012  109.57  3.000
 GIT  H011  C01  C02   109.38  3.000
 GIT  H1    C01  C02   110.61  3.000
 GIT  H012  C01  C02   111.33  3.000
 GIT  O03   C02  C04   121.10  3.000
 GIT  O03   C02  C01   124.37  3.000
 GIT  C04   C02  C01   114.53  3.000
 GIT  H042  C04  H041  106.46  3.000
 GIT  H042  C04  N05   108.39  3.000
 GIT  H041  C04  N05   110.02  3.000
 GIT  H042  C04  C02   110.10  3.000
 GIT  H041  C04  C02   109.40  3.000
 GIT  N05   C04  C02   112.29  3.000
 GIT  N07   C08  C09   107.77  3.000
 GIT  N07   C08  C22   122.31  3.000
 GIT  C09   C08  C22   129.91  3.000
 GIT  N05   C09  C10   124.65  3.000
 GIT  N05   C09  C08   103.65  3.000
 GIT  C10   C09  C08   131.70  3.000
 GIT  H101  C10  H102  107.51  3.000
 GIT  H101  C10  O11   110.65  3.000
 GIT  H102  C10  O11   110.96  3.000
 GIT  H101  C10  C09   111.40  3.000
 GIT  H102  C10  C09   109.07  3.000
 GIT  O11   C10  C09   107.27  3.000
 GIT  C21   C16  C17   118.81  3.000
 GIT  C21   C16  C15   120.33  3.000
 GIT  C17   C16  C15   120.84  3.000
 GIT  H191  C19  C20   120.26  3.000
 GIT  H191  C19  C18   120.19  3.000
 GIT  C20   C19  C18   119.55  3.000
 GIT  H201  C20  C21   119.79  3.000
 GIT  H201  C20  C19   120.13  3.000
 GIT  C21   C20  C19   120.08  3.000
 GIT  H211  C21  C20   119.72  3.000
 GIT  H211  C21  C16   119.53  3.000
 GIT  C20   C21  C16   120.74  3.000
 GIT  H231  C23  C24   119.81  3.000
 GIT  H231  C23  C22   119.73  3.000
 GIT  C24   C23  C22   120.46  3.000
 GIT  H241  C24  C25   120.09  3.000
 GIT  H241  C24  C23   119.68  3.000
 GIT  C25   C24  C23   120.23  3.000
 GIT  H251  C25  C26   120.20  3.000
 GIT  H251  C25  C24   120.16  3.000
 GIT  C26   C25  C24   119.64  3.000
 GIT  H261  C26  C27   119.48  3.000
 GIT  H261  C26  C25   120.24  3.000
 GIT  C27   C26  C25   120.26  3.000
 GIT  H271  C27  C26   119.15  3.000
 GIT  H271  C27  C22   120.38  3.000
 GIT  C26   C27  C22   120.43  3.000
 GIT  N06   N05  C09   111.12  3.000
 GIT  N06   N05  C04   119.70  3.000
 GIT  C09   N05  C04   129.01  3.000
 GIT  N07   N06  N05   108.10  3.000
 GIT  N06   N07  C08   109.34  3.000
 GIT  H141  N14  C12   115.96  3.000
 GIT  H141  N14  C15   118.47  3.000
 GIT  C12   N14  C15   125.15  3.000
 GIT  C10   O11  C12   116.70  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
 GIT  CONST_01  C20   C19  C18  C17     0.00   0.0  0
 GIT  CONST_02  C20   C21  C16  C17     0.00   0.0  0
 GIT  CONST_03  C25   C26  C27  C22     0.00   0.0  0
 GIT  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 GIT  CONST_05  N05   C09  C08  C22   180.00   0.0  0
 GIT  CONST_06  N06   N07  C08  C22   180.00   0.0  0
 GIT  CONST_07  C21   C16  C17  C18     0.00   0.0  0
 GIT  CONST_08  C21   C20  C19  C18     0.00   0.0  0
 GIT  CONST_09  C26   C27  C22  C08   180.00   0.0  0
 GIT  CONST_10  C24   C23  C22  C08   180.00   0.0  0
 GIT  CONST_11  N06   N05  C09  C08     0.00   0.0  0
 GIT  CONST_12  N05   N06  N07  C08     0.00   0.0  0
 GIT  CONST_15  N06   N07  C08  C09     0.00   0.0  0
 GIT  CONST_16  N07   N06  N05  C09     0.00   0.0  0
 GIT  CONST_17  C19   C18  C17  C16     0.00   0.0  0
 GIT  CONST_18  C19   C20  C21  C16     0.00   0.0  0
 GIT  CONST_19  C26   C25  C24  C23     0.00   0.0  0
 GIT  CONST_20  C26   C27  C22  C23     0.00   0.0  0
 GIT  CONST_22  C27   C26  C25  C24     0.00   0.0  0
 GIT  CONST_23  C27   C22  C23  C24     0.00   0.0  0
 GIT  CONST_25  N07   C08  C09  N05     0.00   0.0  0
 GIT  CONST_26  C18   C17  C16  C15   180.00   0.0  0
 GIT  CONST_27  C20   C21  C16  C15   180.00   0.0  0
 GIT  CONST_28  C10   C09  C08  C22     0.00   0.0  0
 GIT  CONST_29  C08   C09  N05  C04   180.00   0.0  0
 GIT  CONST_30  N07   N06  N05  C04   180.00   0.0  0
 GIT  CONST_31  N07   C08  C09  C10   180.00   0.0  0
 GIT  CONST_32  N06   N05  C09  C10   180.00   0.0  0
 GIT  CONST_33  H191  C19  C18  C17   180.00   0.0  0
 GIT  CONST_34  H211  C21  C16  C17   180.00   0.0  0
 GIT  CONST_35  H261  C26  C27  C22   180.00   0.0  0
 GIT  CONST_36  H241  C24  C23  C22   180.00   0.0  0
 GIT  CONST_37  H201  C20  C19  C18   180.00   0.0  0
 GIT  CONST_38  H271  C27  C22  C08     0.00   0.0  0
 GIT  CONST_39  H231  C23  C22  C08     0.00   0.0  0
 GIT  CONST_40  H181  C18  C17  C16   180.00   0.0  0
 GIT  CONST_41  H201  C20  C21  C16   180.00   0.0  0
 GIT  CONST_42  H171  C17  C18  C19   180.00   0.0  0
 GIT  CONST_43  H211  C21  C20  C19   180.00   0.0  0
 GIT  CONST_44  H181  C18  C19  C20   180.00   0.0  0
 GIT  CONST_45  H171  C17  C16  C21   180.00   0.0  0
 GIT  CONST_46  H191  C19  C20  C21   180.00   0.0  0
 GIT  CONST_47  H251  C25  C24  C23   180.00   0.0  0
 GIT  CONST_48  H271  C27  C22  C23   180.00   0.0  0
 GIT  CONST_49  H261  C26  C25  C24   180.00   0.0  0
 GIT  CONST_50  H271  C27  C26  C25   180.00   0.0  0
 GIT  CONST_51  H231  C23  C24  C25   180.00   0.0  0
 GIT  CONST_52  H241  C24  C25  C26   180.00   0.0  0
 GIT  CONST_53  H251  C25  C26  C27   180.00   0.0  0
 GIT  CONST_54  H231  C23  C22  C27   180.00   0.0  0
 GIT  Var_01    N14   C15  C16  C17   -46.09  30.0  2
 GIT  Var_02    C09   N05  C04  C02   -84.11  30.0  2
 GIT  Var_03    N06   N05  C04  C02    90.69  30.0  2
 GIT  Var_04    O11   C10  C09  C08    95.88  30.0  3
 GIT  Var_05    N14   C15  C16  C21   135.42  30.0  2
 GIT  Var_06    O11   C10  C09  N05   -85.61  30.0  3
 GIT  Var_07    H151  C15  C16  C17    72.74  30.0  2
 GIT  Var_08    H152  C15  C16  C17  -171.10  30.0  2
 GIT  Var_09    H102  C10  C09  C08   -24.37  30.0  3
 GIT  Var_10    H101  C10  C09  C08  -142.88  30.0  3
 GIT  Var_11    H041  C04  N05  C09    37.99  30.0  2
 GIT  Var_12    H042  C04  N05  C09   154.03  30.0  2
 GIT  Var_13    H151  C15  C16  C21  -105.75  30.0  2
 GIT  Var_14    H152  C15  C16  C21    10.41  30.0  2
 GIT  Var_15    H102  C10  C09  N05   154.14  30.0  3
 GIT  Var_16    H101  C10  C09  N05    35.62  30.0  3
 GIT  Var_17    H041  C04  N05  N06  -147.21  30.0  2
 GIT  Var_18    H042  C04  N05  N06   -31.17  30.0  2
 GIT  Var_19    C16   C15  N14  C12   -66.02  30.0  2
 GIT  Var_20    C09   C10  O11  C12  -175.38  30.0  3
 GIT  Var_21    N05   C04  C02  C01  -172.06  30.0  2
 GIT  Var_22    O03   C02  C04  N05     7.98  30.0  3
 GIT  Var_23    H141  N14  C15  C16   106.23  30.0  3
 GIT  Var_24    O13   C12  N14  C15   174.82  30.0  2
 GIT  Var_25    O11   C12  N14  C15    -5.67  30.0  2
 GIT  Var_26    N14   C12  O11  C10   177.28  30.0  2
 GIT  Var_27    O13   C12  O11  C10    -3.20  30.0  2
 GIT  Var_28    H151  C15  N14  C12   173.28  30.0  2
 GIT  Var_29    H152  C15  N14  C12    58.54  30.0  2
 GIT  Var_30    H102  C10  O11  C12   -56.34  30.0  3
 GIT  Var_31    H101  C10  O11  C12    62.91  30.0  3
 GIT  Var_32    H041  C04  C02  C01    65.48  30.0  2
 GIT  Var_33    H042  C04  C02  C01   -51.19  30.0  2
 GIT  Var_34    H012  C01  C02  C04  -173.17  30.0  3
 GIT  Var_35    H1    C01  C02  C04   -51.10  30.0  3
 GIT  Var_36    H011  C01  C02  C04    66.14  30.0  3
 GIT  Var_37    H041  C04  C02  O03  -114.47  30.0  2
 GIT  Var_38    H042  C04  C02  O03   128.86  30.0  2
 GIT  Var_39    H012  C01  C02  O03     6.78  30.0  3
 GIT  Var_40    H1    C01  C02  O03   128.86  30.0  3
 GIT  Var_41    H011  C01  C02  O03  -113.91  30.0  3
 GIT  Var_42    H141  N14  C12  O11  -178.09  30.0  1
 GIT  Var_43    H141  N14  C12  O13     2.40  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
 GIT  plan-1  C22   0.020
 GIT  plan-1  C04   0.020
 GIT  plan-1  C08   0.020
 GIT  plan-1  C09   0.020
 GIT  plan-1  C10   0.020
 GIT  plan-1  N05   0.020
 GIT  plan-1  N06   0.020
 GIT  plan-1  N07   0.020
 GIT  plan-2  C15   0.020
 GIT  plan-2  C17   0.020
 GIT  plan-2  C18   0.020
 GIT  plan-2  C16   0.020
 GIT  plan-2  C19   0.020
 GIT  plan-2  C20   0.020
 GIT  plan-2  C21   0.020
 GIT  plan-2  H171  0.020
 GIT  plan-2  H181  0.020
 GIT  plan-2  H191  0.020
 GIT  plan-2  H201  0.020
 GIT  plan-2  H211  0.020
 GIT  plan-3  C22   0.020
 GIT  plan-3  C08   0.020
 GIT  plan-3  C23   0.020
 GIT  plan-3  C24   0.020
 GIT  plan-3  C25   0.020
 GIT  plan-3  C26   0.020
 GIT  plan-3  C27   0.020
 GIT  plan-3  H231  0.020
 GIT  plan-3  H241  0.020
 GIT  plan-3  H251  0.020
 GIT  plan-3  H261  0.020
 GIT  plan-3  H271  0.020
 GIT  plan-4  C01   0.020
 GIT  plan-4  C02   0.020
 GIT  plan-4  C04   0.020
 GIT  plan-4  O03   0.020
 GIT  plan-5  C12   0.020
 GIT  plan-5  N14   0.020
 GIT  plan-5  O11   0.020
 GIT  plan-5  O13   0.020

