# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:47:21 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: {1-[2-(aminomethyl)phenyl]-5-methyl-1H-pyrazol-3-yl}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CO)nn1c2ccccc2CN
#
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
 U2Z  U2Z  {1-[2-(aminomethyl)phenyl]-5-methyl-1H-pyrazol-3-yl}methanol  ligand  31  16  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U2Z
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
 U2Z  C12   C  CR16  0  -0.229  -3.7925  -0.3095   0.9464
 U2Z  C11   C  CR16  0  -0.280  -3.0281  -1.4257   1.2502
 U2Z  C13   C  CR16  0  -0.324  -3.1951   0.8038   0.3693
 U2Z  C10   C  CR16  0  -0.249  -1.6670  -1.4175   0.9791
 U2Z  C3    C  CR15  0  -0.566   2.2825  -0.6667  -0.7163
 U2Z  C14   C  CR6   0   0.114  -1.8342   0.8296   0.0824
 U2Z  C9    C  CR6   0   0.274  -1.0817  -0.3017   0.3993
 U2Z  C4    C  CR5   0   0.260   2.3611   0.0642   0.4844
 U2Z  C2    C  CR5   0   0.424   0.9407  -0.8970  -0.9099
 U2Z  C1    C  CH3   0  -0.751   0.2121  -1.5771  -2.0097
 U2Z  C15   C  CH2   0  -0.358  -1.2242   2.0252  -0.5980
 U2Z  C5    C  CH2   0  -0.233   3.5821   0.5861   1.1610
 U2Z  N7    N  N     0  -0.317   1.1621   0.2609   0.9970
 U2Z  N8    N  NR5   0  -0.434   0.3134  -0.3226   0.1425
 U2Z  N16   N  NH2   0  -0.770  -0.9812   1.7314  -2.0030
 U2Z  O6    O  OH1   0  -0.671   4.4504  -0.4973   1.4192
 U2Z  H12   H  HCR6  0   0.261  -4.8539  -0.3027   1.1568
 U2Z  H11   H  HCR6  0   0.263  -3.4831  -2.2973   1.7011
 U2Z  H13   H  HCR6  0   0.257  -3.7977   1.6722   0.1313
 U2Z  H10   H  HCR6  0   0.269  -1.0550  -2.2767   1.2230
 U2Z  H3    H  HCR5  0   0.257   3.0907  -0.9757  -1.3595
 U2Z  H151  H  HCH2  0   0.219  -1.8842   2.8869  -0.4339
 U2Z  H152  H  HCH2  0   0.239  -0.2703   2.2719  -0.1294
 U2Z  H51C  H  HCH2  0   0.211   4.0631   1.3309   0.5145
 U2Z  H52C  H  HCH2  0   0.211   3.2826   1.1057   2.0793
 U2Z  H11C  H  HCH3  0   0.251  -0.4285  -2.3806  -1.6442
 U2Z  H12C  H  HCH3  0   0.262  -0.4156  -0.8610  -2.5413
 U2Z  H13C  H  HCH3  0   0.257   0.9196  -2.0076  -2.7152
 U2Z  H161  H  HNH2  0   0.342  -1.8664   1.6412  -2.4856
 U2Z  H162  H  HNH2  0   0.352  -0.5083   2.5173  -2.4313
 U2Z  H6    H  HOH1  0   0.456   5.2737  -0.1403   1.7657

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
 U2Z  C12  C11   aromatic  1.387  0.020  1.387
 U2Z  C12  C13   aromatic  1.389  0.020  1.389
 U2Z  C11  C10   aromatic  1.388  0.020  1.388
 U2Z  C13  C14   aromatic  1.391  0.020  1.391
 U2Z  C10  C9    aromatic  1.387  0.020  1.387
 U2Z  C3   C4    aromatic  1.408  0.020  1.408
 U2Z  C3   C2    aromatic  1.375  0.020  1.375
 U2Z  C14  C9    aromatic  1.395  0.020  1.395
 U2Z  C14  C15   single    1.505  0.020  1.505
 U2Z  C9   N8    single    1.419  0.020  1.419
 U2Z  C4   C5    single    1.490  0.020  1.490
 U2Z  C4   N7    aromatic  1.319  0.020  1.319
 U2Z  C2   C1    single    1.484  0.020  1.484
 U2Z  C2   N8    aromatic  1.353  0.020  1.353
 U2Z  C15  N16   single    1.456  0.020  1.456
 U2Z  C5   O6    single    1.412  0.020  1.412
 U2Z  N7   N8    aromatic  1.338  0.020  1.338
 U2Z  C12  H12   single    0.930  0.020  1.080
 U2Z  C11  H11   single    0.930  0.020  1.080
 U2Z  C13  H13   single    0.930  0.020  1.080
 U2Z  C10  H10   single    0.930  0.020  1.080
 U2Z  C3   H3    single    0.930  0.020  1.080
 U2Z  C15  H151  single    0.970  0.020  1.090
 U2Z  C15  H152  single    0.970  0.020  1.090
 U2Z  C5   H51C  single    0.970  0.020  1.090
 U2Z  C5   H52C  single    0.970  0.020  1.090
 U2Z  C1   H11C  single    0.970  0.020  1.090
 U2Z  C1   H12C  single    0.970  0.020  1.090
 U2Z  C1   H13C  single    0.970  0.020  1.090
 U2Z  N16  H161  single    0.890  0.020  1.040
 U2Z  N16  H162  single    0.890  0.020  1.040
 U2Z  O6   H6    single    0.850  0.020  0.980

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
 U2Z  H12   C12  C13   119.85  3.000
 U2Z  H12   C12  C11   120.21  3.000
 U2Z  C13   C12  C11   119.95  3.000
 U2Z  H11   C11  C10   119.91  3.000
 U2Z  H11   C11  C12   120.54  3.000
 U2Z  C10   C11  C12   119.54  3.000
 U2Z  H13   C13  C14   118.94  3.000
 U2Z  H13   C13  C12   119.63  3.000
 U2Z  C14   C13  C12   121.42  3.000
 U2Z  H10   C10  C9    119.61  3.000
 U2Z  H10   C10  C11   120.37  3.000
 U2Z  C9    C10  C11   120.02  3.000
 U2Z  H3    C3   C2    126.83  3.000
 U2Z  H3    C3   C4    128.01  3.000
 U2Z  C2    C3   C4    105.16  3.000
 U2Z  C15   C14  C9    121.89  3.000
 U2Z  C15   C14  C13   120.31  3.000
 U2Z  C9    C14  C13   117.76  3.000
 U2Z  N8    C9   C14   120.08  3.000
 U2Z  N8    C9   C10   118.61  3.000
 U2Z  C14   C9   C10   121.31  3.000
 U2Z  N7    C4   C5    121.08  3.000
 U2Z  N7    C4   C3    110.99  3.000
 U2Z  C5    C4   C3    127.93  3.000
 U2Z  N8    C2   C1    122.90  3.000
 U2Z  N8    C2   C3    105.77  3.000
 U2Z  C1    C2   C3    131.30  3.000
 U2Z  H13C  C1   H12C  108.54  3.000
 U2Z  H13C  C1   H11C  107.92  3.000
 U2Z  H12C  C1   H11C  108.00  3.000
 U2Z  H13C  C1   C2    110.04  3.000
 U2Z  H12C  C1   C2    110.05  3.000
 U2Z  H11C  C1   C2    112.19  3.000
 U2Z  H152  C15  H151  106.50  3.000
 U2Z  H152  C15  N16   108.31  3.000
 U2Z  H151  C15  N16   113.76  3.000
 U2Z  H152  C15  C14   109.87  3.000
 U2Z  H151  C15  C14   108.20  3.000
 U2Z  N16   C15  C14   110.10  3.000
 U2Z  H52C  C5   H51C  106.95  3.000
 U2Z  H52C  C5   O6    112.22  3.000
 U2Z  H51C  C5   O6    111.03  3.000
 U2Z  H52C  C5   C4    108.80  3.000
 U2Z  H51C  C5   C4    109.23  3.000
 U2Z  O6    C5   C4    108.55  3.000
 U2Z  N8    N7   C4    105.27  3.000
 U2Z  N7    N8   C2    112.81  3.000
 U2Z  N7    N8   C9    120.11  3.000
 U2Z  C2    N8   C9    127.08  3.000
 U2Z  H162  N16  H161  106.02  3.000
 U2Z  H162  N16  C15   109.25  3.000
 U2Z  H161  N16  C15   109.40  3.000
 U2Z  H6    O6   C5    107.90  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
 U2Z  CONST_01  C9    C10  C11  C12     0.00   0.0  0
 U2Z  CONST_02  C9    C14  C13  C12     0.00   0.0  0
 U2Z  CONST_03  C14   C13  C12  C11     0.00   0.0  0
 U2Z  CONST_04  C14   C9   C10  C11     0.00   0.0  0
 U2Z  CONST_05  N8    C9   C10  C11   180.00   0.0  0
 U2Z  CONST_06  C10   C11  C12  C13     0.00   0.0  0
 U2Z  CONST_07  C10   C9   C14  C13     0.00   0.0  0
 U2Z  CONST_08  N8    C9   C14  C13   180.00   0.0  0
 U2Z  CONST_11  N8    N7   C4   C3      0.00   0.0  0
 U2Z  CONST_12  C9    N8   C2   C3    180.00   0.0  0
 U2Z  CONST_13  N7    N8   C2   C3      0.00   0.0  0
 U2Z  CONST_16  C4    N7   N8   C9    180.00   0.0  0
 U2Z  CONST_17  N8    C2   C3   C4      0.00   0.0  0
 U2Z  CONST_18  C2    N8   N7   C4      0.00   0.0  0
 U2Z  CONST_19  N7    C4   C3   C2      0.00   0.0  0
 U2Z  CONST_20  C15   C14  C13  C12   180.00   0.0  0
 U2Z  CONST_21  C15   C14  C9   C10   180.00   0.0  0
 U2Z  CONST_22  C1    C2   N8   C9      0.00   0.0  0
 U2Z  CONST_23  C1    C2   C3   C4    180.00   0.0  0
 U2Z  CONST_24  C5    C4   C3   C2    180.00   0.0  0
 U2Z  CONST_25  N7    N8   C2   C1    180.00   0.0  0
 U2Z  CONST_26  N8    C9   C14  C15     0.00   0.0  0
 U2Z  CONST_27  N8    N7   C4   C5    180.00   0.0  0
 U2Z  CONST_28  H10   C10  C11  C12   180.00   0.0  0
 U2Z  CONST_29  H13   C13  C12  C11   180.00   0.0  0
 U2Z  CONST_30  H11   C11  C12  C13   180.00   0.0  0
 U2Z  CONST_31  H12   C12  C11  C10   180.00   0.0  0
 U2Z  CONST_32  H3    C3   C4   N7    180.00   0.0  0
 U2Z  Var_01    N16   C15  C14  C13  -103.20  30.0  2
 U2Z  Var_02    O6    C5   C4   C3    -57.33  30.0  2
 U2Z  Var_03    H11C  C1   C2   C3    125.11  30.0  2
 U2Z  Var_04    H161  N16  C15  C14    68.55  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
 U2Z  plan-1  C3   0.020
 U2Z  plan-1  C9   0.020
 U2Z  plan-1  C4   0.020
 U2Z  plan-1  C2   0.020
 U2Z  plan-1  C1   0.020
 U2Z  plan-1  C5   0.020
 U2Z  plan-1  N7   0.020
 U2Z  plan-1  N8   0.020
 U2Z  plan-1  H3   0.020
 U2Z  plan-2  C12  0.020
 U2Z  plan-2  C11  0.020
 U2Z  plan-2  C13  0.020
 U2Z  plan-2  C10  0.020
 U2Z  plan-2  C14  0.020
 U2Z  plan-2  C9   0.020
 U2Z  plan-2  C15  0.020
 U2Z  plan-2  N8   0.020
 U2Z  plan-2  H12  0.020
 U2Z  plan-2  H11  0.020
 U2Z  plan-2  H13  0.020
 U2Z  plan-2  H10  0.020

