# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:17:15 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc(CNCCc2ccccc2)n1
#
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
 49G  49G  N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine  ligand  33  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_49G
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
 49G  C16  C  CR16  0  -0.273   5.8274  -0.0467  -0.3929
 49G  C14  C  CR16  0  -0.240   5.1804   1.1331  -0.0471
 49G  C15  C  CR16  0  -0.241   5.1506  -1.2545  -0.2854
 49G  C12  C  CR16  0  -0.306   3.8666   1.1024   0.4009
 49G  C13  C  CR16  0  -0.310   3.8359  -1.2792   0.1621
 49G  C4   C  CR15  0  -0.539  -3.6245   1.4899   0.0395
 49G  C5   C  CR15  0   0.036  -4.8549   0.9965   0.4072
 49G  C9   C  CR6   0   0.124   3.1758  -0.1031   0.5114
 49G  C3   C  CR5   0   0.271  -2.9209   0.3659  -0.4291
 49G  C11  C  CH2   0  -0.529   1.7372  -0.1277   0.9447
 49G  C7   C  CH2   0  -0.339  -1.5094   0.3086  -0.9124
 49G  C10  C  CH2   0  -0.248   0.7972   0.1100  -0.2352
 49G  N1   N  N     0  -0.309  -3.6712  -0.7220  -0.3516
 49G  N2   N  NR5   0  -0.258  -4.8322  -0.3240   0.1564
 49G  N6   N  NH1   0  -0.598  -0.5874   0.0904   0.1932
 49G  H1   H  HCR6  0   0.253   6.8525  -0.0245  -0.7398
 49G  H2   H  HCR6  0   0.252   5.7004   2.0794  -0.1264
 49G  H3   H  HCR6  0   0.253   5.6467  -2.1805  -0.5473
 49G  H4   H  HCR6  0   0.246   3.3718   2.0284   0.6705
 49G  H5   H  HCR6  0   0.246   3.3164  -2.2269   0.2478
 49G  H6   H  HCR5  0   0.260  -3.2821   2.5102   0.0976
 49G  H7   H  HCR5  0   0.288  -5.7270   1.4807   0.8162
 49G  H8   H  HCH3  0   0.257  -6.2645  -1.6347  -0.6239
 49G  H9   H  HCH3  0   0.260  -5.5697  -2.1121   0.9366
 49G  H10  H  HCH3  0   0.257  -6.7263  -0.7770   0.8533
 49G  H11  H  HCH2  0   0.243   1.4957  -1.0898   1.4018
 49G  H12  H  HCH2  0   0.242   1.5626   0.6411   1.7032
 49G  H13  H  HCH2  0   0.238  -1.3990  -0.5186  -1.6182
 49G  H14  H  HCH2  0   0.209  -1.2858   1.2296  -1.4710
 49G  H15  H  HCH2  0   0.198   1.0752   1.0522  -0.7344
 49G  H16  H  HCH2  0   0.224   0.9421  -0.6839  -0.9748
 49G  H17  H  HNH1  0   0.341  -0.7261   0.8248   0.8787
 49G  C8   C  CH3   0  -0.507  -5.9070  -1.2690   0.3373

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
 49G  C8   N2   single    1.443  0.020  1.443
 49G  N2   C5   aromatic  1.344  0.020  1.344
 49G  N2   N1   aromatic  1.328  0.020  1.328
 49G  C5   C4   aromatic  1.376  0.020  1.376
 49G  N1   C3   aromatic  1.324  0.020  1.324
 49G  C4   C3   aromatic  1.406  0.020  1.406
 49G  C3   C7   single    1.493  0.020  1.493
 49G  C7   N6   single    1.456  0.020  1.456
 49G  N6   C10  single    1.449  0.020  1.449
 49G  C10  C11  single    1.527  0.020  1.527
 49G  C11  C9   single    1.503  0.020  1.503
 49G  C12  C9   aromatic  1.394  0.020  1.394
 49G  C12  C14  aromatic  1.388  0.020  1.388
 49G  C9   C13  aromatic  1.393  0.020  1.393
 49G  C14  C16  aromatic  1.389  0.020  1.389
 49G  C13  C15  aromatic  1.389  0.020  1.389
 49G  C16  C15  aromatic  1.389  0.020  1.389
 49G  C16  H1   single    0.930  0.020  1.080
 49G  C14  H2   single    0.930  0.020  1.080
 49G  C15  H3   single    0.930  0.020  1.080
 49G  C12  H4   single    0.930  0.020  1.080
 49G  C13  H5   single    0.930  0.020  1.080
 49G  C4   H6   single    0.930  0.020  1.080
 49G  C5   H7   single    0.930  0.020  1.080
 49G  C8   H8   single    0.970  0.020  1.090
 49G  C8   H9   single    0.970  0.020  1.090
 49G  C8   H10  single    0.970  0.020  1.090
 49G  C11  H11  single    0.970  0.020  1.090
 49G  C11  H12  single    0.970  0.020  1.090
 49G  C7   H13  single    0.970  0.020  1.090
 49G  C7   H14  single    0.970  0.020  1.090
 49G  C10  H15  single    0.970  0.020  1.090
 49G  C10  H16  single    0.970  0.020  1.090
 49G  N6   H17  single    0.890  0.020  1.040

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
 49G  H1   C16  C15  120.28  3.000
 49G  H1   C16  C14  120.22  3.000
 49G  C15  C16  C14  119.50  3.000
 49G  H2   C14  C12  119.83  3.000
 49G  H2   C14  C16  120.03  3.000
 49G  C12  C14  C16  120.15  3.000
 49G  H3   C15  C13  119.77  3.000
 49G  H3   C15  C16  120.12  3.000
 49G  C13  C15  C16  120.11  3.000
 49G  H4   C12  C9   119.53  3.000
 49G  H4   C12  C14  119.56  3.000
 49G  C9   C12  C14  120.91  3.000
 49G  H5   C13  C9   119.41  3.000
 49G  H5   C13  C15  119.64  3.000
 49G  C9   C13  C15  120.95  3.000
 49G  H6   C4   C3   128.00  3.000
 49G  H6   C4   C5   127.53  3.000
 49G  C3   C4   C5   104.47  3.000
 49G  H7   C5   N2   121.71  3.000
 49G  H7   C5   C4   131.59  3.000
 49G  N2   C5   C4   106.70  3.000
 49G  C11  C9   C13  120.80  3.000
 49G  C13  C9   C12  118.39  3.000
 49G  C11  C9   C12  120.77  3.000
 49G  N1   C3   C7   121.55  3.000
 49G  C7   C3   C4   127.69  3.000
 49G  N1   C3   C4   110.72  3.000
 49G  H12  C11  H11  107.08  3.000
 49G  H12  C11  C10  109.15  3.000
 49G  H11  C11  C10  108.93  3.000
 49G  H12  C11  C9   109.95  3.000
 49G  H11  C11  C9   110.29  3.000
 49G  C10  C11  C9   111.34  3.000
 49G  H14  C7   H13  106.56  3.000
 49G  H14  C7   N6   112.48  3.000
 49G  H13  C7   N6   108.24  3.000
 49G  H14  C7   C3   108.93  3.000
 49G  H13  C7   C3   109.49  3.000
 49G  N6   C7   C3   111.02  3.000
 49G  H16  C10  H15  106.30  3.000
 49G  H16  C10  N6   108.44  3.000
 49G  H15  C10  N6   112.74  3.000
 49G  H16  C10  C11  109.12  3.000
 49G  H15  C10  C11  109.14  3.000
 49G  N6   C10  C11  110.94  3.000
 49G  N2   N1   C3   105.76  3.000
 49G  N1   N2   C8   120.19  3.000
 49G  N1   N2   C5   112.36  3.000
 49G  C8   N2   C5   127.41  3.000
 49G  H17  N6   C10  108.71  3.000
 49G  H17  N6   C7   108.55  3.000
 49G  C10  N6   C7   112.24  3.000
 49G  H10  C8   H9   108.86  3.000
 49G  H10  C8   H8   108.90  3.000
 49G  H9   C8   H8   109.14  3.000
 49G  H10  C8   N2   108.96  3.000
 49G  H9   C8   N2   110.23  3.000
 49G  H8   C8   N2   110.73  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
 49G  CONST_01  C9   C12  C14  C16     0.00   0.0  0
 49G  CONST_02  C9   C13  C15  C16     0.00   0.0  0
 49G  CONST_03  C13  C9   C12  C14     0.00   0.0  0
 49G  CONST_04  C13  C15  C16  C14     0.00   0.0  0
 49G  CONST_05  C12  C9   C13  C15     0.00   0.0  0
 49G  CONST_06  C12  C14  C16  C15     0.00   0.0  0
 49G  CONST_07  N1   N2   C5   C4      0.00   0.0  0
 49G  CONST_08  N2   N1   C3   C4      0.00   0.0  0
 49G  CONST_09  C3   N1   N2   C5      0.00   0.0  0
 49G  CONST_10  N1   C3   C4   C5      0.00   0.0  0
 49G  CONST_11  N2   C5   C4   C3      0.00   0.0  0
 49G  CONST_12  C11  C9   C12  C14   180.00   0.0  0
 49G  CONST_13  C11  C9   C13  C15   180.00   0.0  0
 49G  CONST_14  C8   N2   C5   C4    180.00   0.0  0
 49G  CONST_15  C7   C3   C4   C5    180.00   0.0  0
 49G  CONST_16  C8   N2   N1   C3    180.00   0.0  0
 49G  CONST_17  N2   N1   C3   C7    180.00   0.0  0
 49G  CONST_18  H4   C12  C14  C16   180.00   0.0  0
 49G  CONST_19  H5   C13  C15  C16   180.00   0.0  0
 49G  CONST_20  H3   C15  C16  C14   180.00   0.0  0
 49G  CONST_21  H2   C14  C16  C15   180.00   0.0  0
 49G  CONST_22  H1   C16  C14  C12   180.00   0.0  0
 49G  CONST_23  H7   C5   C4   C3    180.00   0.0  0
 49G  CONST_24  H6   C4   C3   N1    180.00   0.0  0
 49G  Var_01    C10  C11  C9   C12    84.47  30.0  1
 49G  Var_02    N6   C7   C3   C4     87.23  30.0  2
 49G  Var_03    H8   C8   N2   C5    111.65  30.0  2
 49G  Var_04    N6   C10  C11  C9   -179.75  30.0  2
 49G  Var_05    C10  N6   C7   C3   -176.55  30.0  3
 49G  Var_06    C7   N6   C10  C11  -179.74  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
 49G  plan-1  C4   0.020
 49G  plan-1  C5   0.020
 49G  plan-1  C3   0.020
 49G  plan-1  C7   0.020
 49G  plan-1  N1   0.020
 49G  plan-1  N2   0.020
 49G  plan-1  H6   0.020
 49G  plan-1  H7   0.020
 49G  plan-1  C8   0.020
 49G  plan-2  C16  0.020
 49G  plan-2  C14  0.020
 49G  plan-2  C15  0.020
 49G  plan-2  C12  0.020
 49G  plan-2  C13  0.020
 49G  plan-2  C9   0.020
 49G  plan-2  C11  0.020
 49G  plan-2  H1   0.020
 49G  plan-2  H2   0.020
 49G  plan-2  H3   0.020
 49G  plan-2  H4   0.020
 49G  plan-2  H5   0.020

