# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:08:42 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5C[C@@]2([C@H](O)[C@@H]45)c6ccccc16
#
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
 AJM  AJM  (5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol  ligand  44  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AJM
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
 AJM  O1    O  OH1   0  -0.674  -0.3005  -2.9589  -0.2608
 AJM  C15   C  CR15  0   0.104   0.2100  -1.7246  -0.7112
 AJM  C5    C  CR5   0  -0.186  -0.5738  -0.6024  -0.0282
 AJM  C4    C  CH2   0  -0.392   0.0640  -0.5725   1.3652
 AJM  C6    C  CR6   0   0.091  -2.0701  -0.5322   0.0522
 AJM  C7    C  CR16  0  -0.366  -3.0473  -1.4915   0.2209
 AJM  C8    C  CR16  0  -0.277  -4.3767  -1.0916   0.3772
 AJM  C9    C  CR16  0  -0.260  -4.7012   0.2572   0.3813
 AJM  C11   C  CR6   0   0.361  -2.4038   0.8327   0.0697
 AJM  C10   C  CR16  0  -0.363  -3.7223   1.2378   0.2253
 AJM  C14   C  CR15  0  -0.292   1.6659  -1.4772  -0.2180
 AJM  C13   C  CH1   0  -0.235   2.6108  -0.8015  -1.2223
 AJM  C16   C  CH2   0  -0.518   3.8043  -0.2442  -0.4368
 AJM  C3    C  CR15  0  -0.139   1.5260  -0.5091   0.9915
 AJM  N2    N  NT    0  -0.404   1.8522   0.8561   0.5678
 AJM  C17   C  CH1   0   0.193   3.2867   0.9667   0.3726
 AJM  O2    O  OH1   0  -0.672   3.8827   1.0898   1.6381
 AJM  C2    C  CH1   0  -0.157   1.1860   1.1542  -0.7112
 AJM  C12   C  CH2   0  -0.484   1.9076   0.3969  -1.8565
 AJM  C1    C  CH1   0  -0.027  -0.2877   0.7424  -0.7196
 AJM  N1    N  NT    0  -0.501  -1.2684   1.6229  -0.0899
 AJM  C18   C  CH3   0  -0.550  -1.4215   2.9442  -0.6467
 AJM  HO1   H  HOH1  0   0.450   0.2929  -3.6564  -0.5562
 AJM  H15   H  HCR5  0   0.218   0.1328  -1.6600  -1.8052
 AJM  H41   H  HCH2  0   0.245  -0.1724  -1.4900   1.9064
 AJM  H42   H  HCH2  0   0.243  -0.2555   0.2749   1.9714
 AJM  H7    H  HCR6  0   0.241  -2.7911  -2.5421   0.2202
 AJM  H8    H  HCR6  0   0.243  -5.1537  -1.8358   0.4926
 AJM  H9    H  HCR6  0   0.248  -5.7342   0.5598   0.5001
 AJM  H10   H  HCR6  0   0.254  -4.0004   2.2840   0.2254
 AJM  H14   H  HCR5  0   0.250   2.1076  -2.4262   0.1028
 AJM  H13   H  HCH1  0   0.241   2.9451  -1.5059  -1.9854
 AJM  H161  H  HCH2  0   0.239   4.2177  -1.0099   0.2282
 AJM  H162  H  HCH2  0   0.249   4.6042   0.0616  -1.1151
 AJM  H3    H  HCR5  0   0.254   2.1797  -0.7790   1.8212
 AJM  H17   H  HCH1  0   0.211   3.4575   1.8857  -0.2079
 AJM  HO2   H  HOH1  0   0.450   4.8140   0.8612   1.5598
 AJM  H2    H  HCH1  0   0.260   1.2645   2.2309  -0.8884
 AJM  H121  H  HCH2  0   0.249   1.2089   0.0925  -2.6372
 AJM  H122  H  HCH2  0   0.250   2.6400   1.0428  -2.3472
 AJM  H1    H  HCH1  0   0.236  -0.5715   0.6428  -1.7816
 AJM  H181  H  HCH3  0   0.214  -1.7333   2.9287  -1.6992
 AJM  H182  H  HCH3  0   0.251  -2.1607   3.5079  -0.0799
 AJM  H183  H  HCH3  0   0.250  -0.4848   3.4945  -0.5762

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
 AJM  O1   C15   single    1.410  0.020  1.410
 AJM  O1   HO1   single    0.850  0.020  0.980
 AJM  C15  C5    single    1.530  0.020  1.530
 AJM  C15  C14   single    1.557  0.020  1.557
 AJM  C15  H15   single    0.970  0.020  1.090
 AJM  C5   C4    single    1.533  0.020  1.533
 AJM  C5   C6    single    1.500  0.020  1.500
 AJM  C5   C1    single    1.539  0.020  1.539
 AJM  C4   C3    single    1.510  0.020  1.510
 AJM  C4   H41   single    0.970  0.020  1.090
 AJM  C4   H42   single    0.970  0.020  1.090
 AJM  C6   C7    aromatic  1.380  0.020  1.380
 AJM  C6   C11   aromatic  1.405  0.020  1.405
 AJM  C7   C8    aromatic  1.397  0.020  1.397
 AJM  C7   H7    single    0.930  0.020  1.080
 AJM  C8   C9    aromatic  1.387  0.020  1.387
 AJM  C8   H8    single    0.930  0.020  1.080
 AJM  C9   C10   aromatic  1.394  0.020  1.394
 AJM  C9   H9    single    0.930  0.020  1.080
 AJM  C11  C10   aromatic  1.388  0.020  1.388
 AJM  C11  N1    single    1.393  0.020  1.393
 AJM  C10  H10   single    0.930  0.020  1.080
 AJM  C14  C13   single    1.536  0.020  1.536
 AJM  C14  C3    single    1.556  0.020  1.556
 AJM  C14  H14   single    0.970  0.020  1.090
 AJM  C13  C16   single    1.534  0.020  1.534
 AJM  C13  C12   single    1.527  0.020  1.527
 AJM  C13  H13   single    0.970  0.020  1.090
 AJM  C16  C17   single    1.546  0.020  1.546
 AJM  C16  H161  single    0.970  0.020  1.090
 AJM  C16  H162  single    0.970  0.020  1.090
 AJM  C3   N2    single    1.466  0.020  1.466
 AJM  C3   H3    single    0.970  0.020  1.090
 AJM  N2   C17   single    1.452  0.020  1.452
 AJM  N2   C2    single    1.473  0.020  1.473
 AJM  C17  O2    single    1.404  0.020  1.404
 AJM  C17  H17   single    0.970  0.020  1.090
 AJM  O2   HO2   single    0.850  0.020  0.980
 AJM  C2   C12   single    1.551  0.020  1.551
 AJM  C2   C1    single    1.530  0.020  1.530
 AJM  C2   H2    single    0.970  0.020  1.090
 AJM  C12  H121  single    0.970  0.020  1.090
 AJM  C12  H122  single    0.970  0.020  1.090
 AJM  C1   N1    single    1.461  0.020  1.461
 AJM  C1   H1    single    0.970  0.020  1.090
 AJM  N1   C18   single    1.442  0.020  1.442
 AJM  C18  H181  single    0.970  0.020  1.090
 AJM  C18  H182  single    0.970  0.020  1.090
 AJM  C18  H183  single    0.970  0.020  1.090

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
 AJM  HO1   O1   C15   108.25  3.000
 AJM  H15   C15  C14   111.83  3.000
 AJM  H15   C15  C5    111.43  3.000
 AJM  C14   C15  C5    102.78  3.000
 AJM  H15   C15  O1    110.14  3.000
 AJM  C14   C15  O1    112.12  3.000
 AJM  C5    C15  O1    108.30  3.000
 AJM  C1    C5   C6     99.71  3.000
 AJM  C1    C5   C4    108.30  3.000
 AJM  C6    C5   C4    111.44  3.000
 AJM  C1    C5   C15   110.20  3.000
 AJM  C6    C5   C15   124.70  3.000
 AJM  C4    C5   C15   101.95  3.000
 AJM  H42   C4   H41   108.32  3.000
 AJM  H42   C4   C3    112.88  3.000
 AJM  H41   C4   C3    111.58  3.000
 AJM  H42   C4   C5    113.51  3.000
 AJM  H41   C4   C5    110.14  3.000
 AJM  C3    C4   C5    100.30  3.000
 AJM  C11   C6   C7    120.37  3.000
 AJM  C11   C6   C5    106.44  3.000
 AJM  C7    C6   C5    132.88  3.000
 AJM  H7    C7   C8    120.24  3.000
 AJM  H7    C7   C6    120.50  3.000
 AJM  C8    C7   C6    119.25  3.000
 AJM  H8    C8   C9    120.02  3.000
 AJM  H8    C8   C7    119.90  3.000
 AJM  C9    C8   C7    120.08  3.000
 AJM  H9    C9   C10   119.04  3.000
 AJM  H9    C9   C8    119.68  3.000
 AJM  C10   C9   C8    121.28  3.000
 AJM  N1    C11  C10   128.44  3.000
 AJM  N1    C11  C6    110.87  3.000
 AJM  C10   C11  C6    120.69  3.000
 AJM  H10   C10  C11   121.74  3.000
 AJM  H10   C10  C9    119.95  3.000
 AJM  C11   C10  C9    118.30  3.000
 AJM  H14   C14  C3    110.36  3.000
 AJM  H14   C14  C13   108.96  3.000
 AJM  C3    C14  C13   106.85  3.000
 AJM  H14   C14  C15   109.41  3.000
 AJM  C3    C14  C15   105.14  3.000
 AJM  C13   C14  C15   115.99  3.000
 AJM  H13   C13  C12   110.93  3.000
 AJM  H13   C13  C16   110.76  3.000
 AJM  C12   C13  C16   106.61  3.000
 AJM  H13   C13  C14   111.21  3.000
 AJM  C12   C13  C14   109.49  3.000
 AJM  C16   C13  C14   107.69  3.000
 AJM  H162  C16  H161  107.23  3.000
 AJM  H162  C16  C17   110.55  3.000
 AJM  H161  C16  C17   110.87  3.000
 AJM  H162  C16  C13   110.70  3.000
 AJM  H161  C16  C13   110.53  3.000
 AJM  C17   C16  C13   107.00  3.000
 AJM  H3    C3   N2    108.49  3.000
 AJM  H3    C3   C14   112.57  3.000
 AJM  N2    C3   C14   109.56  3.000
 AJM  H3    C3   C4    112.44  3.000
 AJM  N2    C3   C4    109.02  3.000
 AJM  C14   C3   C4    104.67  3.000
 AJM  C2    N2   C17   108.35  3.000
 AJM  C2    N2   C3    109.81  3.000
 AJM  C17   N2   C3    109.24  3.000
 AJM  H17   C17  O2    109.65  3.000
 AJM  H17   C17  N2    106.73  3.000
 AJM  O2    C17  N2    107.75  3.000
 AJM  H17   C17  C16   109.03  3.000
 AJM  O2    C17  C16   113.49  3.000
 AJM  N2    C17  C16   109.97  3.000
 AJM  HO2   O2   C17   108.45  3.000
 AJM  H2    C2   C1    109.45  3.000
 AJM  H2    C2   C12   109.12  3.000
 AJM  C1    C2   C12   108.22  3.000
 AJM  H2    C2   N2    107.91  3.000
 AJM  C1    C2   N2    112.71  3.000
 AJM  C12   C2   N2    109.39  3.000
 AJM  H122  C12  H121  105.83  3.000
 AJM  H122  C12  C2    110.78  3.000
 AJM  H121  C12  C2    111.51  3.000
 AJM  H122  C12  C13   109.98  3.000
 AJM  H121  C12  C13   111.90  3.000
 AJM  C2    C12  C13   106.90  3.000
 AJM  H1    C1   N1    107.25  3.000
 AJM  H1    C1   C2    106.09  3.000
 AJM  N1    C1   C2    118.82  3.000
 AJM  H1    C1   C5    107.79  3.000
 AJM  N1    C1   C5    102.02  3.000
 AJM  C2    C1   C5    114.31  3.000
 AJM  C18   N1   C1    117.21  3.000
 AJM  C18   N1   C11   118.54  3.000
 AJM  C1    N1   C11   104.76  3.000
 AJM  H183  C18  H182  106.79  3.000
 AJM  H183  C18  H181  108.28  3.000
 AJM  H182  C18  H181  108.27  3.000
 AJM  H183  C18  N1    110.29  3.000
 AJM  H182  C18  N1    110.21  3.000
 AJM  H181  C18  N1    112.79  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
 AJM  CONST_01  C9    C8   C7   C6     0.00   0.0  0
 AJM  CONST_02  C9    C10  C11  C6     0.00   0.0  0
 AJM  CONST_03  C10   C11  C6   C7     0.00   0.0  0
 AJM  CONST_04  C10   C9   C8   C7     0.00   0.0  0
 AJM  CONST_05  C11   C6   C7   C8     0.00   0.0  0
 AJM  CONST_06  C11   C10  C9   C8     0.00   0.0  0
 AJM  CONST_07  H7    C7   C6   C5     0.00   0.0  0
 AJM  CONST_08  H8    C8   C7   C6   180.00   0.0  0
 AJM  CONST_09  H10   C10  C11  C6   180.00   0.0  0
 AJM  CONST_10  H9    C9   C8   C7   180.00   0.0  0
 AJM  Var_01    C1    N1   C11  C6    21.44  30.0  1
 AJM  Var_02    H181  C18  N1   C11  -67.13  30.0  3

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
 AJM  chir_01  C15  O1   C5   C14  negativ
 AJM  chir_02  C5   C6   C4   C1   positiv
 AJM  chir_03  C14  C15  C13  C3   negativ
 AJM  chir_04  C13  C14  C16  C12  positiv
 AJM  chir_05  C3   N2   C4   C14  negativ
 AJM  chir_06  C17  O2   N2   C16  positiv
 AJM  chir_07  C2   N2   C12  C1   negativ
 AJM  chir_08  C1   N1   C2   C5   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
 AJM  plan-1  C5   0.020
 AJM  plan-1  C6   0.020
 AJM  plan-1  C7   0.020
 AJM  plan-1  C8   0.020
 AJM  plan-1  C9   0.020
 AJM  plan-1  C11  0.020
 AJM  plan-1  C10  0.020
 AJM  plan-1  N1   0.020
 AJM  plan-1  H7   0.020
 AJM  plan-1  H8   0.020
 AJM  plan-1  H9   0.020
 AJM  plan-1  H10  0.020

