# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:11:40 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2ccccc2c3C[C@@H]4C[C@@H]([C@H](O)CN4)c13
#
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
 JJP  JJP  (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol  ligand  36  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JJP
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
 JJP  C10   C  CR16  0  -0.381  -2.6044  -1.6960  -0.2092
 JJP  C13   C  CR16  0  -0.324  -3.1993   1.0624   0.0532
 JJP  C17   C  CH1   0   0.088   2.4923   0.9717  -0.5218
 JJP  N02   N  NR5   0  -0.582  -0.7422   1.2689   0.4659
 JJP  C03   C  CR56  0   0.356   0.2932   0.3649   0.5104
 JJP  C04   C  CR16  0  -0.402   1.7295   0.6704   0.7736
 JJP  C05   C  C     0  -0.426   2.3498  -0.5815   1.4053
 JJP  C06   C  CR16  0  -0.129   2.1929  -1.7552   0.4442
 JJP  C07   C  C     0  -0.502   0.7001  -2.1107   0.2740
 JJP  C08   C  CR56  0  -0.035  -0.1724  -0.8980   0.2706
 JJP  C09   C  CR56  0   0.047  -1.5804  -0.7847   0.0665
 JJP  C11   C  CR16  0  -0.273  -3.8986  -1.2289  -0.3500
 JJP  C12   C  CR16  0  -0.286  -4.1924   0.1374  -0.2198
 JJP  C14   C  CR56  0   0.334  -1.8968   0.5880   0.1953
 JJP  N15   N  NH1   0  -0.598   2.9093  -1.4261  -0.7812
 JJP  C16   C  CH2   0  -0.333   2.4395  -0.2309  -1.4607
 JJP  O18   O  OH1   0  -0.663   1.9302   2.1153  -1.1206
 JJP  H101  H  HCR6  0   0.236  -2.3893  -2.7532  -0.3116
 JJP  H131  H  HCR6  0   0.258  -3.4333   2.1152   0.1514
 JJP  H171  H  HCH1  0   0.210   3.5425   1.1492  -0.2468
 JJP  H011  H  HCH3  0   0.243  -1.3741   3.0214   1.4122
 JJP  H012  H  HCH3  0   0.262   0.3245   2.9902   0.9452
 JJP  H013  H  HCH3  0   0.245  -0.9119   3.2202  -0.2854
 JJP  H041  H  HCR6  0   0.264   1.8392   1.5171   1.4578
 JJP  H052  H  H     0   0.240   3.4096  -0.4114   1.6078
 JJP  H051  H  H     0   0.245   1.8659  -0.8010   2.3592
 JJP  H061  H  HCR6  0   0.241   2.6939  -2.6294   0.8676
 JJP  H072  H  H     0   0.234   0.5724  -2.6965  -0.6432
 JJP  H071  H  H     0   0.233   0.4042  -2.7801   1.0900
 JJP  H111  H  HCR6  0   0.242  -4.7003  -1.9245  -0.5634
 JJP  H121  H  HCR6  0   0.245  -5.2145   0.4744  -0.3366
 JJP  H151  H  HNH1  0   0.350   2.8712  -2.2106  -1.4189
 JJP  H162  H  HCH2  0   0.206   1.4185  -0.3181  -1.8595
 JJP  H161  H  HCH2  0   0.234   3.0967  -0.0429  -2.3153
 JJP  H181  H  HOH1  0   0.451   2.4493   2.3357  -1.9009
 JJP  C01   C  CH3   0  -0.532  -0.6743   2.6979   0.6416

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
 JJP  C01  N02   single    1.441  0.020  1.441
 JJP  O18  C17   single    1.408  0.020  1.408
 JJP  N02  C14   aromatic  1.367  0.020  1.367
 JJP  N02  C03   aromatic  1.375  0.020  1.375
 JJP  C17  C04   single    1.533  0.020  1.533
 JJP  C17  C16   single    1.527  0.020  1.527
 JJP  C13  C14   aromatic  1.393  0.020  1.393
 JJP  C13  C12   aromatic  1.384  0.020  1.384
 JJP  C04  C03   single    1.492  0.020  1.492
 JJP  C04  C05   single    1.533  0.020  1.533
 JJP  C14  C09   aromatic  1.415  0.020  1.415
 JJP  C03  C08   aromatic  1.367  0.020  1.367
 JJP  C12  C11   aromatic  1.404  0.020  1.404
 JJP  C16  N15   single    1.453  0.020  1.453
 JJP  C05  C06   single    1.525  0.020  1.525
 JJP  C09  C08   aromatic  1.427  0.020  1.427
 JJP  C09  C10   aromatic  1.398  0.020  1.398
 JJP  C08  C07   single    1.494  0.020  1.494
 JJP  N15  C06   single    1.457  0.020  1.457
 JJP  C11  C10   aromatic  1.383  0.020  1.383
 JJP  C06  C07   single    1.544  0.020  1.544
 JJP  C10  H101  single    0.930  0.020  1.080
 JJP  C13  H131  single    0.930  0.020  1.080
 JJP  C17  H171  single    0.970  0.020  1.090
 JJP  C01  H011  single    0.970  0.020  1.090
 JJP  C01  H012  single    0.970  0.020  1.090
 JJP  C01  H013  single    0.970  0.020  1.090
 JJP  C04  H041  single    0.970  0.020  1.090
 JJP  C05  H052  single    0.970  0.020  1.090
 JJP  C05  H051  single    0.970  0.020  1.090
 JJP  C06  H061  single    0.970  0.020  1.090
 JJP  C07  H072  single    0.970  0.020  1.090
 JJP  C07  H071  single    0.970  0.020  1.090
 JJP  C11  H111  single    0.930  0.020  1.080
 JJP  C12  H121  single    0.930  0.020  1.080
 JJP  N15  H151  single    0.890  0.020  1.040
 JJP  C16  H162  single    0.970  0.020  1.090
 JJP  C16  H161  single    0.970  0.020  1.090
 JJP  O18  H181  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
 JJP  H101  C10  C11   120.37  3.000
 JJP  H101  C10  C09   120.60  3.000
 JJP  C11   C10  C09   119.03  3.000
 JJP  H131  C13  C14   121.58  3.000
 JJP  H131  C13  C12   120.83  3.000
 JJP  C14   C13  C12   117.59  3.000
 JJP  H171  C17  O18   110.88  3.000
 JJP  H171  C17  C16   108.30  3.000
 JJP  O18   C17  C16   111.38  3.000
 JJP  H171  C17  C04   107.18  3.000
 JJP  C16   C17  C04   110.34  3.000
 JJP  O18   C17  C04   108.68  3.000
 JJP  C14   N02  C03   108.35  3.000
 JJP  C03   N02  C01   127.75  3.000
 JJP  C14   N02  C01   123.89  3.000
 JJP  C08   C03  C04   123.23  3.000
 JJP  C08   C03  N02   110.19  3.000
 JJP  C04   C03  N02   126.58  3.000
 JJP  H041  C04  C05   109.49  3.000
 JJP  H041  C04  C03   111.43  3.000
 JJP  C05   C04  C03   107.16  3.000
 JJP  H041  C04  C17   109.05  3.000
 JJP  C05   C04  C17   107.89  3.000
 JJP  C03   C04  C17   111.73  3.000
 JJP  H051  C05  H052  107.42  3.000
 JJP  H051  C05  C06   110.51  3.000
 JJP  H052  C05  C06   109.66  3.000
 JJP  H051  C05  C04   110.17  3.000
 JJP  H052  C05  C04   109.99  3.000
 JJP  C06   C05  C04   109.09  3.000
 JJP  H061  C06  N15   106.32  3.000
 JJP  H061  C06  C07   107.56  3.000
 JJP  N15   C06  C07   115.77  3.000
 JJP  H061  C06  C05   108.92  3.000
 JJP  C07   C06  C05   110.25  3.000
 JJP  N15   C06  C05   107.80  3.000
 JJP  H071  C07  H072  105.38  3.000
 JJP  H071  C07  C08   109.86  3.000
 JJP  H072  C07  C08   111.34  3.000
 JJP  H071  C07  C06   108.64  3.000
 JJP  H072  C07  C06   109.15  3.000
 JJP  C08   C07  C06   112.21  3.000
 JJP  C09   C08  C07   129.86  3.000
 JJP  C07   C08  C03   123.41  3.000
 JJP  C09   C08  C03   106.72  3.000
 JJP  C14   C09  C08   106.54  3.000
 JJP  C08   C09  C10   134.35  3.000
 JJP  C14   C09  C10   119.11  3.000
 JJP  H111  C11  C12   119.26  3.000
 JJP  H111  C11  C10   119.73  3.000
 JJP  C12   C11  C10   121.01  3.000
 JJP  H121  C12  C11   119.38  3.000
 JJP  H121  C12  C13   119.38  3.000
 JJP  C11   C12  C13   121.24  3.000
 JJP  C09   C14  N02   108.20  3.000
 JJP  C09   C14  C13   122.02  3.000
 JJP  N02   C14  C13   129.78  3.000
 JJP  H151  N15  C16   109.32  3.000
 JJP  H151  N15  C06   109.66  3.000
 JJP  C16   N15  C06   114.84  3.000
 JJP  H161  C16  H162  106.74  3.000
 JJP  H161  C16  N15   108.20  3.000
 JJP  H162  C16  N15   113.87  3.000
 JJP  H161  C16  C17   108.92  3.000
 JJP  H162  C16  C17   108.52  3.000
 JJP  N15   C16  C17   110.44  3.000
 JJP  H181  O18  C17   108.38  3.000
 JJP  H013  C01  H012  108.04  3.000
 JJP  H013  C01  H011  108.60  3.000
 JJP  H012  C01  H011  108.27  3.000
 JJP  H013  C01  N02   111.17  3.000
 JJP  H012  C01  N02   110.17  3.000
 JJP  H011  C01  N02   110.50  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
 JJP  CONST_01  N02   C14  C09  C10   180.00   0.0  0
 JJP  CONST_02  C13   C14  C09  C10     0.00   0.0  0
 JJP  CONST_03  C03   C08  C09  C10   180.00   0.0  0
 JJP  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 JJP  CONST_05  C03   N02  C14  C13   180.00   0.0  0
 JJP  CONST_06  C08   C09  C14  C13   180.00   0.0  0
 JJP  CONST_07  C12   C13  C14  N02   180.00   0.0  0
 JJP  CONST_08  C08   C09  C14  N02     0.00   0.0  0
 JJP  CONST_09  C09   C08  C03  N02     0.00   0.0  0
 JJP  CONST_10  C09   C14  N02  C03     0.00   0.0  0
 JJP  CONST_11  C14   C09  C08  C03     0.00   0.0  0
 JJP  CONST_12  C14   N02  C03  C08     0.00   0.0  0
 JJP  CONST_13  C11   C10  C09  C08   180.00   0.0  0
 JJP  CONST_14  C12   C13  C14  C09     0.00   0.0  0
 JJP  CONST_15  C12   C11  C10  C09     0.00   0.0  0
 JJP  CONST_16  C14   C13  C12  C11     0.00   0.0  0
 JJP  CONST_17  C14   C09  C10  C11     0.00   0.0  0
 JJP  CONST_18  C01   N02  C14  C13     0.00   0.0  0
 JJP  CONST_19  C09   C14  N02  C01   180.00   0.0  0
 JJP  CONST_20  C04   C03  N02  C01     0.00   0.0  0
 JJP  CONST_21  C08   C03  N02  C01   180.00   0.0  0
 JJP  CONST_22  H121  C12  C11  C10   180.00   0.0  0
 JJP  CONST_23  H111  C11  C12  C13   180.00   0.0  0
 JJP  CONST_24  H131  C13  C14  N02     0.00   0.0  0
 JJP  CONST_25  H101  C10  C09  C08     0.00   0.0  0
 JJP  Var_01    C06   N15  C16  C17    56.53  30.0  3
 JJP  Var_02    C06   C07  C08  C03    -5.43  30.0  1
 JJP  Var_03    H011  C01  N02  C03  -126.56  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JJP  chir_01  C17  O18  C04  C16  negativ
 JJP  chir_02  C04  C05  C03  C17  positiv
 JJP  chir_03  C06  N15  C05  C07  negativ

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
 JJP  plan-1  C10   0.020
 JJP  plan-1  C13   0.020
 JJP  plan-1  N02   0.020
 JJP  plan-1  C03   0.020
 JJP  plan-1  C04   0.020
 JJP  plan-1  C07   0.020
 JJP  plan-1  C08   0.020
 JJP  plan-1  C09   0.020
 JJP  plan-1  C11   0.020
 JJP  plan-1  C12   0.020
 JJP  plan-1  C14   0.020
 JJP  plan-1  H101  0.020
 JJP  plan-1  H131  0.020
 JJP  plan-1  H111  0.020
 JJP  plan-1  H121  0.020
 JJP  plan-1  C01   0.020

