# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:53:05 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 3-(2-phenylethyl)-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Cc1n[nH]c2ccccc12)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
 6NJ  6NJ  3-(2-phenylethyl)-1H-indazole  ligand  31  17  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6NJ
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
 6NJ  C1    C  CR16  0  -0.273  -5.2963  -0.4732  -0.2011
 6NJ  C2    C  CR16  0  -0.240  -4.3909  -1.5237  -0.2773
 6NJ  C3    C  CR16  0  -0.310  -3.0455  -1.3045  -0.0123
 6NJ  C4    C  CR6   0   0.133  -2.5819  -0.0366   0.3325
 6NJ  C5    C  CR16  0  -0.310  -3.4995   1.0096   0.4039
 6NJ  C6    C  CR16  0  -0.240  -4.8460   0.7957   0.1406
 6NJ  C7    C  CH2   0  -0.517  -1.1195   0.2077   0.5757
 6NJ  C8    C  CH2   0  -0.518  -0.3837   0.5863  -0.7201
 6NJ  C9    C  CR5   0   0.234   1.0694   0.8233  -0.4916
 6NJ  C10   C  CR56  0  -0.107   2.0788  -0.1463  -0.2150
 6NJ  C11   C  CR16  0  -0.339   2.1213  -1.5422  -0.1018
 6NJ  C12   C  CR16  0  -0.270   3.3302  -2.1373   0.1807
 6NJ  C13   C  CR16  0  -0.270   4.4982  -1.3651   0.3535
 6NJ  C14   C  CR16  0  -0.297   4.4861   0.0074   0.2457
 6NJ  C15   C  CR56  0   0.416   3.2539   0.6054  -0.0430
 6NJ  N16   N  NR15  0  -0.551   2.8928   1.8967  -0.2188
 6NJ  N17   N  N     0  -0.253   1.5888   2.0264  -0.4861
 6NJ  H1    H  HCR6  0   0.254  -6.3461  -0.6430  -0.4021
 6NJ  H2    H  HCR6  0   0.253  -4.7329  -2.5165  -0.5402
 6NJ  H3    H  HCR6  0   0.246  -2.3462  -2.1311  -0.0690
 6NJ  H5    H  HCR6  0   0.247  -3.1568   2.0020   0.6737
 6NJ  H6    H  HCR6  0   0.253  -5.5454   1.6191   0.2066
 6NJ  H7    H  HCH2  0   0.254  -0.9894   1.0113   1.3039
 6NJ  H7A   H  HCH2  0   0.249  -0.6604  -0.6849   1.0078
 6NJ  H8    H  HCH2  0   0.252  -0.5163  -0.2125  -1.4552
 6NJ  H8A   H  HCH2  0   0.257  -0.8346   1.4859  -1.1440
 6NJ  H11   H  HCR6  0   0.250   1.2291  -2.1418  -0.2337
 6NJ  H12   H  HCR6  0   0.255   3.3929  -3.2134   0.2726
 6NJ  H13   H  HCR6  0   0.259   5.4297  -1.8682   0.5786
 6NJ  H14   H  HCR6  0   0.269   5.3857   0.5934   0.3805
 6NJ  HN16  H  HNR5  0   0.414   3.4752   2.7158  -0.1659

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
 6NJ  C1   C2    aromatic  1.389  0.020  1.389
 6NJ  C1   C6    aromatic  1.389  0.020  1.389
 6NJ  C2   C3    aromatic  1.389  0.020  1.389
 6NJ  C3   C4    aromatic  1.393  0.020  1.393
 6NJ  C4   C5    aromatic  1.393  0.020  1.393
 6NJ  C4   C7    single    1.502  0.020  1.502
 6NJ  C5   C6    aromatic  1.389  0.020  1.389
 6NJ  C7   C8    single    1.537  0.020  1.537
 6NJ  C8   C9    single    1.490  0.020  1.490
 6NJ  C9   C10   aromatic  1.427  0.020  1.427
 6NJ  C9   N17   aromatic  1.310  0.020  1.310
 6NJ  C10  C11   aromatic  1.401  0.020  1.401
 6NJ  C10  C15   aromatic  1.405  0.020  1.405
 6NJ  C11  C12   aromatic  1.377  0.020  1.377
 6NJ  C12  C13   aromatic  1.411  0.020  1.411
 6NJ  C13  C14   aromatic  1.377  0.020  1.377
 6NJ  C14  C15   aromatic  1.400  0.020  1.400
 6NJ  C15  N16   aromatic  1.352  0.020  1.352
 6NJ  N16  N17   aromatic  1.337  0.020  1.337
 6NJ  C1   H1    single    0.930  0.020  1.080
 6NJ  C2   H2    single    0.930  0.020  1.080
 6NJ  C3   H3    single    0.930  0.020  1.080
 6NJ  C5   H5    single    0.930  0.020  1.080
 6NJ  C6   H6    single    0.930  0.020  1.080
 6NJ  C7   H7    single    0.970  0.020  1.090
 6NJ  C7   H7A   single    0.970  0.020  1.090
 6NJ  C8   H8    single    0.970  0.020  1.090
 6NJ  C8   H8A   single    0.970  0.020  1.090
 6NJ  C11  H11   single    0.930  0.020  1.080
 6NJ  C12  H12   single    0.930  0.020  1.080
 6NJ  C13  H13   single    0.930  0.020  1.080
 6NJ  C14  H14   single    0.930  0.020  1.080
 6NJ  N16  HN16  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
 6NJ  H1    C1   C6   120.23  3.000
 6NJ  H1    C1   C2   120.23  3.000
 6NJ  C6    C1   C2   119.54  3.000
 6NJ  H2    C2   C3   119.82  3.000
 6NJ  H2    C2   C1   120.07  3.000
 6NJ  C3    C2   C1   120.11  3.000
 6NJ  H3    C3   C4   119.48  3.000
 6NJ  H3    C3   C2   119.64  3.000
 6NJ  C4    C3   C2   120.88  3.000
 6NJ  C7    C4   C5   120.70  3.000
 6NJ  C7    C4   C3   120.79  3.000
 6NJ  C5    C4   C3   118.47  3.000
 6NJ  H5    C5   C6   119.65  3.000
 6NJ  H5    C5   C4   119.47  3.000
 6NJ  C6    C5   C4   120.88  3.000
 6NJ  H6    C6   C5   119.86  3.000
 6NJ  H6    C6   C1   120.03  3.000
 6NJ  C5    C6   C1   120.12  3.000
 6NJ  H7A   C7   H7   106.70  3.000
 6NJ  H7A   C7   C8   109.47  3.000
 6NJ  H7    C7   C8   108.89  3.000
 6NJ  H7A   C7   C4   109.88  3.000
 6NJ  H7    C7   C4   110.09  3.000
 6NJ  C8    C7   C4   111.68  3.000
 6NJ  H8A   C8   H8   106.91  3.000
 6NJ  H8A   C8   C9   109.34  3.000
 6NJ  H8    C8   C9   109.73  3.000
 6NJ  H8A   C8   C7   109.41  3.000
 6NJ  H8    C8   C7   109.18  3.000
 6NJ  C9    C8   C7   112.13  3.000
 6NJ  N17   C9   C10  110.04  3.000
 6NJ  N17   C9   C8   122.23  3.000
 6NJ  C10   C9   C8   127.71  3.000
 6NJ  C15   C10  C11  119.84  3.000
 6NJ  C15   C10  C9   104.58  3.000
 6NJ  C11   C10  C9   135.58  3.000
 6NJ  H11   C11  C12  120.61  3.000
 6NJ  H11   C11  C10  121.11  3.000
 6NJ  C12   C11  C10  118.28  3.000
 6NJ  H12   C12  C13  119.08  3.000
 6NJ  H12   C12  C11  119.88  3.000
 6NJ  C13   C12  C11  121.03  3.000
 6NJ  H13   C13  C14  119.16  3.000
 6NJ  H13   C13  C12  118.92  3.000
 6NJ  C14   C13  C12  121.92  3.000
 6NJ  H14   C14  C15  121.75  3.000
 6NJ  H14   C14  C13  121.52  3.000
 6NJ  C15   C14  C13  116.73  3.000
 6NJ  N16   C15  C14  132.05  3.000
 6NJ  N16   C15  C10  105.76  3.000
 6NJ  C14   C15  C10  122.19  3.000
 6NJ  HN16  N16  N17  119.72  3.000
 6NJ  HN16  N16  C15  128.01  3.000
 6NJ  N17   N16  C15  112.27  3.000
 6NJ  N16   N17  C9   107.35  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
 6NJ  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 6NJ  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 6NJ  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 6NJ  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 6NJ  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 6NJ  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 6NJ  CONST_07  C12   C11  C10  C9    180.00   0.0  0
 6NJ  CONST_08  C14   C15  C10  C9    180.00   0.0  0
 6NJ  CONST_09  N16   C15  C10  C9      0.00   0.0  0
 6NJ  CONST_10  C15   N16  N17  C9      0.00   0.0  0
 6NJ  CONST_11  N16   N17  C9   C10     0.00   0.0  0
 6NJ  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 6NJ  CONST_13  C13   C14  C15  C10     0.00   0.0  0
 6NJ  CONST_14  N17   N16  C15  C10     0.00   0.0  0
 6NJ  CONST_15  N17   C9   C10  C11   180.00   0.0  0
 6NJ  CONST_16  C14   C15  C10  C11     0.00   0.0  0
 6NJ  CONST_17  N16   C15  C10  C11   180.00   0.0  0
 6NJ  CONST_18  C14   C13  C12  C11     0.00   0.0  0
 6NJ  CONST_19  C15   C10  C11  C12     0.00   0.0  0
 6NJ  CONST_20  C15   C14  C13  C12     0.00   0.0  0
 6NJ  CONST_21  N16   C15  C14  C13   180.00   0.0  0
 6NJ  CONST_22  N17   N16  C15  C14   180.00   0.0  0
 6NJ  CONST_23  N17   C9   C10  C15     0.00   0.0  0
 6NJ  CONST_24  C7    C4   C3   C2    180.00   0.0  0
 6NJ  CONST_25  C7    C4   C5   C6    180.00   0.0  0
 6NJ  CONST_26  C11   C10  C9   C8      0.00   0.0  0
 6NJ  CONST_27  C15   C10  C9   C8    180.00   0.0  0
 6NJ  CONST_28  N16   N17  C9   C8    180.00   0.0  0
 6NJ  CONST_29  H3    C3   C2   C1    180.00   0.0  0
 6NJ  CONST_30  H5    C5   C6   C1    180.00   0.0  0
 6NJ  CONST_31  H6    C6   C1   C2    180.00   0.0  0
 6NJ  CONST_32  H1    C1   C2   C3    180.00   0.0  0
 6NJ  CONST_33  H2    C2   C3   C4    180.00   0.0  0
 6NJ  CONST_34  H11   C11  C10  C9      0.00   0.0  0
 6NJ  CONST_35  HN16  N16  N17  C9    180.00   0.0  0
 6NJ  CONST_36  H12   C12  C11  C10   180.00   0.0  0
 6NJ  CONST_37  H14   C14  C15  C10   180.00   0.0  0
 6NJ  CONST_38  H13   C13  C12  C11   180.00   0.0  0
 6NJ  Var_01    C8    C7   C4   C3     88.97  30.0  2
 6NJ  Var_02    C9    C8   C7   C4   -179.67  30.0  3
 6NJ  Var_03    C10   C9   C8   C7     72.33  30.0  2

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
 6NJ  plan-1  C1    0.020
 6NJ  plan-1  C2    0.020
 6NJ  plan-1  C3    0.020
 6NJ  plan-1  C4    0.020
 6NJ  plan-1  C5    0.020
 6NJ  plan-1  C6    0.020
 6NJ  plan-1  C7    0.020
 6NJ  plan-1  H1    0.020
 6NJ  plan-1  H2    0.020
 6NJ  plan-1  H3    0.020
 6NJ  plan-1  H5    0.020
 6NJ  plan-1  H6    0.020
 6NJ  plan-2  C8    0.020
 6NJ  plan-2  C9    0.020
 6NJ  plan-2  C10   0.020
 6NJ  plan-2  C11   0.020
 6NJ  plan-2  C12   0.020
 6NJ  plan-2  C13   0.020
 6NJ  plan-2  C14   0.020
 6NJ  plan-2  C15   0.020
 6NJ  plan-2  N16   0.020
 6NJ  plan-2  N17   0.020
 6NJ  plan-2  H11   0.020
 6NJ  plan-2  H12   0.020
 6NJ  plan-2  H13   0.020
 6NJ  plan-2  H14   0.020
 6NJ  plan-2  HN16  0.020

