# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 04:04:36 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(CCc2ccc3cc[nH]c3c2)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
 6IP  6IP  6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine  ligand  33  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6IP
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
 6IP  N1    N  NH2   0  -0.837  -0.4481  -4.1494   3.3503
 6IP  C2    C  CR6   0   0.439  -0.1790  -3.9095   2.0321
 6IP  C3    C  CR16  0  -0.394  -0.5861  -4.8127   1.0374
 6IP  C4    C  CR16  0  -0.151  -0.3184  -4.4927  -0.2766
 6IP  C5    C  CR16  0  -0.372   0.3274  -3.2992  -0.5796
 6IP  C6    C  CR6   0   0.263   0.6873  -2.4644   0.4708
 6IP  C7    C  CH2   0  -0.495   1.3407  -1.1400   0.1984
 6IP  C8    C  CH2   0  -0.512   0.3322  -0.0929  -0.3041
 6IP  C9    C  CR6   0   0.113  -0.7662   0.1759   0.6860
 6IP  C10   C  CR16  0  -0.323  -0.5449   1.0798   1.7450
 6IP  C11   C  CR16  0  -0.334  -1.5010   1.3261   2.7079
 6IP  C12   C  CR56  0   0.041  -2.7280   0.6555   2.6335
 6IP  C13   C  CR15  0  -0.419  -3.9203   0.6520   3.4241
 6IP  C14   C  CR15  0  -0.037  -4.7801  -0.2264   2.8302
 6IP  N15   N  NR15  0  -0.684  -4.1946  -0.7646   1.7186
 6IP  C16   C  CR56  0   0.366  -2.9397  -0.2483   1.5700
 6IP  C17   C  CR16  0  -0.344  -1.9733  -0.4926   0.5958
 6IP  N18   N  N     0  -0.465   0.4474  -2.7712   1.7429
 6IP  HN11  H  HNH2  0   0.385  -0.6051  -5.1045   3.6254
 6IP  HN12  H  HNH2  0   0.377   0.0870  -3.6149   4.0147
 6IP  H3    H  HCR6  0   0.259  -1.0887  -5.7340   1.3023
 6IP  H4    H  HCR6  0   0.259  -0.6096  -5.1732  -1.0671
 6IP  H5    H  HCR6  0   0.247   0.5479  -3.0246  -1.6026
 6IP  H71   H  HCH2  0   0.241   1.8184  -0.7782   1.1104
 6IP  H72   H  HCH2  0   0.245   2.1210  -1.2584  -0.5574
 6IP  H81   H  HCH2  0   0.243  -0.0912  -0.4311  -1.2531
 6IP  H82   H  HCH2  0   0.246   0.8767   0.8303  -0.5183
 6IP  H10   H  HCR6  0   0.233   0.4071   1.5967   1.7968
 6IP  H11   H  HCR6  0   0.239  -1.3055   2.0300   3.5080
 6IP  H13   H  HCR5  0   0.244  -4.1127   1.2234   4.3183
 6IP  H14   H  HCR5  0   0.278  -5.7788  -0.5151   3.1155
 6IP  HN15  H  HNR5  0   0.406  -4.6252  -1.4438   1.1143
 6IP  H17   H  HCR6  0   0.243  -2.1536  -1.1989  -0.2062

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
 6IP  N1   C2    single    1.367  0.020  1.367
 6IP  N1   HN11  single    0.890  0.020  1.040
 6IP  N1   HN12  single    0.890  0.020  1.040
 6IP  C2   N18   aromatic  1.331  0.020  1.331
 6IP  C2   C3    aromatic  1.404  0.020  1.404
 6IP  C3   C4    aromatic  1.379  0.020  1.379
 6IP  C3   H3    single    0.930  0.020  1.080
 6IP  C4   C5    aromatic  1.390  0.020  1.390
 6IP  C4   H4    single    0.930  0.020  1.080
 6IP  C5   C6    aromatic  1.389  0.020  1.389
 6IP  C5   H5    single    0.930  0.020  1.080
 6IP  C6   N18   aromatic  1.330  0.020  1.330
 6IP  C6   C7    single    1.502  0.020  1.502
 6IP  C7   C8    single    1.538  0.020  1.538
 6IP  C7   H71   single    0.970  0.020  1.090
 6IP  C7   H72   single    0.970  0.020  1.090
 6IP  C8   C9    single    1.503  0.020  1.503
 6IP  C8   H81   single    0.970  0.020  1.090
 6IP  C8   H82   single    0.970  0.020  1.090
 6IP  C9   C17   aromatic  1.383  0.020  1.383
 6IP  C9   C10   aromatic  1.410  0.020  1.410
 6IP  C10  C11   aromatic  1.379  0.020  1.379
 6IP  C10  H10   single    0.930  0.020  1.080
 6IP  C11  C12   aromatic  1.400  0.020  1.400
 6IP  C11  H11   single    0.930  0.020  1.080
 6IP  C12  C16   aromatic  1.412  0.020  1.412
 6IP  C12  C13   aromatic  1.431  0.020  1.431
 6IP  C13  C14   aromatic  1.365  0.020  1.365
 6IP  C13  H13   single    0.930  0.020  1.080
 6IP  C14  N15   aromatic  1.367  0.020  1.367
 6IP  C14  H14   single    0.930  0.020  1.080
 6IP  N15  C16   aromatic  1.365  0.020  1.365
 6IP  N15  HN15  single    0.860  0.020  1.020
 6IP  C16  C17   aromatic  1.394  0.020  1.394
 6IP  C17  H17   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
 6IP  HN12  N1   HN11  113.98  3.000
 6IP  HN12  N1   C2    116.02  3.000
 6IP  HN11  N1   C2    117.45  3.000
 6IP  N18   C2   C3    122.19  3.000
 6IP  C3    C2   N1    120.89  3.000
 6IP  N18   C2   N1    116.90  3.000
 6IP  H3    C3   C4    121.40  3.000
 6IP  H3    C3   C2    120.59  3.000
 6IP  C4    C3   C2    118.01  3.000
 6IP  H4    C4   C5    120.34  3.000
 6IP  H4    C4   C3    119.85  3.000
 6IP  C5    C4   C3    119.81  3.000
 6IP  H5    C5   C6    120.63  3.000
 6IP  H5    C5   C4    121.24  3.000
 6IP  C6    C5   C4    118.13  3.000
 6IP  N18   C6   C7    117.08  3.000
 6IP  C7    C6   C5    120.37  3.000
 6IP  N18   C6   C5    122.52  3.000
 6IP  H72   C7   H71   107.54  3.000
 6IP  H72   C7   C8    108.42  3.000
 6IP  H71   C7   C8    109.53  3.000
 6IP  H72   C7   C6    109.92  3.000
 6IP  H71   C7   C6    109.35  3.000
 6IP  C8    C7   C6    111.98  3.000
 6IP  H82   C8   H81   106.51  3.000
 6IP  H82   C8   C9    110.01  3.000
 6IP  H81   C8   C9    110.14  3.000
 6IP  H82   C8   C7    108.20  3.000
 6IP  H81   C8   C7    109.08  3.000
 6IP  C9    C8   C7    112.69  3.000
 6IP  C17   C9   C10   119.74  3.000
 6IP  C10   C9   C8    119.65  3.000
 6IP  C17   C9   C8    120.56  3.000
 6IP  H10   C10  C11   119.35  3.000
 6IP  H10   C10  C9    118.64  3.000
 6IP  C11   C10  C9    122.02  3.000
 6IP  H11   C11  C12   120.56  3.000
 6IP  H11   C11  C10   120.43  3.000
 6IP  C12   C11  C10   119.00  3.000
 6IP  C16   C12  C13   106.85  3.000
 6IP  C13   C12  C11   134.60  3.000
 6IP  C16   C12  C11   118.56  3.000
 6IP  H13   C13  C14   126.11  3.000
 6IP  H13   C13  C12   127.27  3.000
 6IP  C14   C13  C12   106.63  3.000
 6IP  H14   C14  N15   120.44  3.000
 6IP  H14   C14  C13   129.84  3.000
 6IP  N15   C14  C13   109.72  3.000
 6IP  HN15  N15  C16   125.70  3.000
 6IP  HN15  N15  C14   124.82  3.000
 6IP  C16   N15  C14   109.48  3.000
 6IP  C17   C16  N15   130.33  3.000
 6IP  C17   C16  C12   122.33  3.000
 6IP  N15   C16  C12   107.34  3.000
 6IP  H17   C17  C16   121.07  3.000
 6IP  H17   C17  C9    120.57  3.000
 6IP  C16   C17  C9    118.35  3.000
 6IP  C6    N18  C2    119.33  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
 6IP  CONST_01  C5    C6   N18  C2     0.00   0.0  0
 6IP  CONST_02  C5    C4   C3   C2     0.00   0.0  0
 6IP  CONST_03  C6    N18  C2   C3     0.00   0.0  0
 6IP  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 6IP  CONST_05  N18   C2   C3   C4     0.00   0.0  0
 6IP  CONST_06  N18   C6   C5   C4     0.00   0.0  0
 6IP  CONST_07  C12   C16  C17  C9     0.00   0.0  0
 6IP  CONST_08  N15   C16  C17  C9   180.00   0.0  0
 6IP  CONST_09  C12   C11  C10  C9     0.00   0.0  0
 6IP  CONST_10  C16   C17  C9   C10    0.00   0.0  0
 6IP  CONST_11  C16   C12  C11  C10    0.00   0.0  0
 6IP  CONST_12  C13   C12  C11  C10  180.00   0.0  0
 6IP  CONST_13  C17   C9   C10  C11    0.00   0.0  0
 6IP  CONST_14  N15   C16  C12  C11  180.00   0.0  0
 6IP  CONST_15  C17   C16  C12  C11    0.00   0.0  0
 6IP  CONST_16  C14   C13  C12  C11  180.00   0.0  0
 6IP  CONST_17  C14   N15  C16  C12    0.00   0.0  0
 6IP  CONST_18  N15   C14  C13  C12    0.00   0.0  0
 6IP  CONST_19  N15   C16  C12  C13    0.00   0.0  0
 6IP  CONST_20  C17   C16  C12  C13  180.00   0.0  0
 6IP  CONST_21  C16   N15  C14  C13    0.00   0.0  0
 6IP  CONST_22  C16   C12  C13  C14    0.00   0.0  0
 6IP  CONST_23  C17   C16  N15  C14  180.00   0.0  0
 6IP  CONST_24  C6    N18  C2   N1   180.00   0.0  0
 6IP  CONST_25  C4    C3   C2   N1   180.00   0.0  0
 6IP  CONST_26  C7    C6   N18  C2   180.00   0.0  0
 6IP  CONST_27  C7    C6   C5   C4   180.00   0.0  0
 6IP  CONST_28  C16   C17  C9   C8   180.00   0.0  0
 6IP  CONST_29  C11   C10  C9   C8   180.00   0.0  0
 6IP  CONST_30  H4    C4   C3   C2   180.00   0.0  0
 6IP  CONST_31  H5    C5   C4   C3   180.00   0.0  0
 6IP  CONST_32  H3    C3   C4   C5   180.00   0.0  0
 6IP  CONST_33  H11   C11  C10  C9   180.00   0.0  0
 6IP  CONST_34  H17   C17  C9   C10  180.00   0.0  0
 6IP  CONST_35  H13   C13  C12  C11    0.00   0.0  0
 6IP  CONST_36  H10   C10  C11  C12  180.00   0.0  0
 6IP  CONST_37  HN15  N15  C16  C12  180.00   0.0  0
 6IP  CONST_38  H14   C14  C13  C12  180.00   0.0  0
 6IP  Var_01    C8    C7   C6   C5    75.74  30.0  2
 6IP  Var_02    C9    C8   C7   C6    60.28  30.0  3
 6IP  Var_03    C17   C9   C8   C7   -94.94  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
 6IP  plan-1  N1    0.020
 6IP  plan-1  C2    0.020
 6IP  plan-1  C3    0.020
 6IP  plan-1  C4    0.020
 6IP  plan-1  C5    0.020
 6IP  plan-1  C6    0.020
 6IP  plan-1  C7    0.020
 6IP  plan-1  N18   0.020
 6IP  plan-1  H3    0.020
 6IP  plan-1  H4    0.020
 6IP  plan-1  H5    0.020
 6IP  plan-2  C8    0.020
 6IP  plan-2  C9    0.020
 6IP  plan-2  C10   0.020
 6IP  plan-2  C11   0.020
 6IP  plan-2  C12   0.020
 6IP  plan-2  C13   0.020
 6IP  plan-2  C14   0.020
 6IP  plan-2  N15   0.020
 6IP  plan-2  C16   0.020
 6IP  plan-2  C17   0.020
 6IP  plan-2  H10   0.020
 6IP  plan-2  H11   0.020
 6IP  plan-2  H13   0.020
 6IP  plan-2  H14   0.020
 6IP  plan-2  HN15  0.020
 6IP  plan-2  H17   0.020
 6IP  plan-3  N1    0.020
 6IP  plan-3  C2    0.020
 6IP  plan-3  HN11  0.020
 6IP  plan-3  HN12  0.020

