# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 20:53:53 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-(1H-imidazol-2-yl)propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCc1[nH]ccn1
#
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
 ZQG  ZQG  3-(1H-imidazol-2-yl)propan-1-amine  ligand  20  9  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZQG
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
 ZQG  N01  N  NH2   0  -0.797  51.7859  -53.3286   -7.9061
 ZQG  C02  C  CH2   0  -0.273  50.5451  -53.1306   -8.6398
 ZQG  C03  C  CH2   0  -0.433  49.7620  -54.4306   -8.7406
 ZQG  C04  C  CH2   0  -0.521  48.4469  -54.2507   -9.4997
 ZQG  C05  C  CR5   0   0.438  47.6713  -55.5149   -9.6330
 ZQG  N06  N  NR15  0  -0.598  47.1218  -56.1588   -8.5782
 ZQG  C07  C  CR15  0  -0.105  46.5062  -57.2869   -9.0414
 ZQG  C08  C  CR15  0  -0.226  46.7149  -57.2743  -10.3891
 ZQG  N09  N  N     0  -0.456  47.4403  -56.1701  -10.7453
 ZQG  H1   H  HNH2  0   0.345  52.3139  -52.4652   -7.8975
 ZQG  H2   H  HNH2  0   0.337  51.5717  -53.5256   -6.9360
 ZQG  H4   H  HCH2  0   0.215  50.7943  -52.7867   -9.6474
 ZQG  H5   H  HCH2  0   0.190  49.8947  -52.3574   -8.2043
 ZQG  H6   H  HCH2  0   0.223  49.5565  -54.8069   -7.7330
 ZQG  H7   H  HCH2  0   0.229  50.3755  -55.1862   -9.2382
 ZQG  H8   H  HCH2  0   0.250  48.6462  -53.8780  -10.5058
 ZQG  H9   H  HCH2  0   0.248  47.8374  -53.4919   -8.9990
 ZQG  H10  H  HNR5  0   0.414  47.1567  -55.8601   -7.6159
 ZQG  H11  H  HCR5  0   0.278  45.9899  -57.9732   -8.3922
 ZQG  H12  H  HCR5  0   0.242  46.3833  -57.9980  -11.1179

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
 ZQG  N09  C08  aromatic  1.368  0.020  1.368
 ZQG  N09  C05  aromatic  1.311  0.020  1.311
 ZQG  C08  C07  aromatic  1.364  0.020  1.364
 ZQG  C05  C04  single    1.489  0.020  1.489
 ZQG  C05  N06  aromatic  1.352  0.020  1.352
 ZQG  C04  C03  single    1.529  0.020  1.529
 ZQG  C07  N06  aromatic  1.366  0.020  1.366
 ZQG  C02  C03  single    1.521  0.020  1.521
 ZQG  C02  N01  single    1.455  0.020  1.455
 ZQG  N01  H1   single    0.890  0.020  1.040
 ZQG  N01  H2   single    0.890  0.020  1.040
 ZQG  C02  H4   single    0.970  0.020  1.090
 ZQG  C02  H5   single    0.970  0.020  1.090
 ZQG  C03  H6   single    0.970  0.020  1.090
 ZQG  C03  H7   single    0.970  0.020  1.090
 ZQG  C04  H8   single    0.970  0.020  1.090
 ZQG  C04  H9   single    0.970  0.020  1.090
 ZQG  N06  H10  single    0.860  0.020  1.020
 ZQG  C07  H11  single    0.930  0.020  1.080
 ZQG  C08  H12  single    0.930  0.020  1.080

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
 ZQG  H2   N01  H1   105.55  3.000
 ZQG  H2   N01  C02  109.21  3.000
 ZQG  H1   N01  C02  109.46  3.000
 ZQG  H5   C02  H4   106.17  3.000
 ZQG  H5   C02  C03  108.82  3.000
 ZQG  H4   C02  C03  108.97  3.000
 ZQG  H5   C02  N01  113.59  3.000
 ZQG  H4   C02  N01  108.25  3.000
 ZQG  C03  C02  N01  110.86  3.000
 ZQG  H7   C03  H6   106.66  3.000
 ZQG  H7   C03  C04  109.75  3.000
 ZQG  H6   C03  C04  109.62  3.000
 ZQG  H7   C03  C02  109.39  3.000
 ZQG  H6   C03  C02  109.23  3.000
 ZQG  C04  C03  C02  112.03  3.000
 ZQG  H9   C04  H8   106.66  3.000
 ZQG  H9   C04  C05  109.84  3.000
 ZQG  H8   C04  C05  107.61  3.000
 ZQG  H9   C04  C03  109.48  3.000
 ZQG  H8   C04  C03  109.93  3.000
 ZQG  C05  C04  C03  113.11  3.000
 ZQG  N09  C05  N06  110.61  3.000
 ZQG  N06  C05  C04  123.09  3.000
 ZQG  N09  C05  C04  126.29  3.000
 ZQG  H10  N06  C07  125.73  3.000
 ZQG  H10  N06  C05  126.11  3.000
 ZQG  C07  N06  C05  108.16  3.000
 ZQG  H11  C07  C08  132.47  3.000
 ZQG  H11  C07  N06  122.55  3.000
 ZQG  C08  C07  N06  104.98  3.000
 ZQG  H12  C08  N09  121.89  3.000
 ZQG  H12  C08  C07  127.88  3.000
 ZQG  N09  C08  C07  110.23  3.000
 ZQG  C08  N09  C05  106.01  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
 ZQG  CONST_01  C07  C08  N09  C05     0.00   0.0  0
 ZQG  CONST_02  C08  C07  N06  C05     0.00   0.0  0
 ZQG  CONST_03  C08  N09  C05  N06     0.00   0.0  0
 ZQG  CONST_04  N09  C08  C07  N06     0.00   0.0  0
 ZQG  CONST_05  N09  C05  N06  C07     0.00   0.0  0
 ZQG  CONST_06  C08  N09  C05  C04   180.00   0.0  0
 ZQG  CONST_07  C07  N06  C05  C04   180.00   0.0  0
 ZQG  CONST_08  H12  C08  N09  C05   180.00   0.0  0
 ZQG  CONST_09  H11  C07  N06  C05   180.00   0.0  0
 ZQG  CONST_10  H10  N06  C07  C08   180.00   0.0  0
 ZQG  Var_01    N09  C05  C04  C03  -112.31  30.0  3
 ZQG  Var_02    C05  C04  C03  C02   179.01  30.0  1
 ZQG  Var_03    C04  C03  C02  N01   179.62  30.0  3
 ZQG  Var_04    H1   N01  C02  C03   176.78  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
 ZQG  plan-1  C04  0.020
 ZQG  plan-1  C05  0.020
 ZQG  plan-1  N06  0.020
 ZQG  plan-1  C07  0.020
 ZQG  plan-1  C08  0.020
 ZQG  plan-1  N09  0.020
 ZQG  plan-1  H10  0.020
 ZQG  plan-1  H11  0.020
 ZQG  plan-1  H12  0.020

