# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:23:46 2020
#   Inital geometry file: a 96 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCc1nc2[nH]nc(N)c2c3CC(C)(C)SCc13
#
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
 WMR  WMR  'None                     '  ligand  42  20  .  2022-07-22  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_WMR
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
 WMR  C8    C  CR56  0  -0.200  -1.3477   1.3772   0.1184
 WMR  C7    C  CR6   0   0.233  -1.0108   0.0183   0.0200
 WMR  C6    C  CR6   0  -0.059   0.3139  -0.2692  -0.2870
 WMR  C5    C  CR6   0   0.236   1.2215   0.7955  -0.5599
 WMR  C12   C  CR56  0   0.528  -0.3514   2.3298  -0.1296
 WMR  C9    C  CR5   0   0.304  -2.5000   2.1628   0.4489
 WMR  C15   C  CH2   0  -0.470  -2.0818  -1.0086   0.2724
 WMR  C18   C  CH2   0  -0.692   0.8380  -1.6796  -0.3766
 WMR  C16   C  CT    0  -0.242  -1.7890  -2.4445  -0.1468
 WMR  C19   C  CH3   0  -0.643  -2.7966  -3.3825   0.5072
 WMR  C20   C  CH3   0  -0.625  -1.8340  -2.6026  -1.6624
 WMR  C1    C  CH3   0  -0.661   5.9512   0.1021   1.0922
 WMR  C4    C  CH2   0  -0.521   2.6486   0.5139  -0.9403
 WMR  C2    C  CH2   0  -0.424   5.0038   0.0885  -0.0986
 WMR  C3    C  CH2   0  -0.417   3.5779   0.4708   0.2760
 WMR  N13   N  N     0  -0.459   0.9033   2.0745  -0.4826
 WMR  N10   N  N     0  -0.282  -2.2137   3.4399   0.3973
 WMR  N11   N  NR15  0  -0.550  -0.9100   3.5370   0.0527
 WMR  N14   N  NH2   0  -0.851  -3.7369   1.7174   0.8674
 WMR  S17   S  S2    0   0.020  -0.1502  -2.8972   0.5142
 WMR  H151  H  HCH2  0   0.278  -2.3262  -0.9846   1.3391
 WMR  H152  H  HCH2  0   0.250  -2.9891  -0.6952  -0.2542
 WMR  H181  H  HCH2  0   0.285   0.9554  -1.9908  -1.4182
 WMR  H182  H  HCH2  0   0.296   1.8288  -1.7509   0.0735
 WMR  H41C  H  HCH2  0   0.245   2.7273  -0.4195  -1.5016
 WMR  H42C  H  HCH2  0   0.255   2.9829   1.3060  -1.6130
 WMR  H11   H  HNR5  0   0.408  -0.4792   4.4408  -0.0449
 WMR  H141  H  HNH2  0   0.383  -4.0994   0.9348   0.3460
 WMR  H142  H  HNH2  0   0.377  -4.4254   2.4550   0.9061
 WMR  H191  H  HCH3  0   0.243  -3.8071  -3.1186   0.1897
 WMR  H192  H  HCH3  0   0.246  -2.6164  -4.4192   0.2205
 WMR  H193  H  HCH3  0   0.242  -2.7605  -3.3154   1.5957
 WMR  H201  H  HCH3  0   0.241  -1.1450  -1.9325  -2.1773
 WMR  H202  H  HCH3  0   0.241  -1.5923  -3.6241  -1.9559
 WMR  H203  H  HCH3  0   0.238  -2.8387  -2.3749  -2.0265
 WMR  H11C  H  HCH3  0   0.228   6.9623  -0.1833   0.7999
 WMR  H12C  H  HCH3  0   0.218   6.0054   1.0948   1.5427
 WMR  H13C  H  HCH3  0   0.218   5.6235  -0.5924   1.8681
 WMR  H21C  H  HCH2  0   0.217   5.3716   0.7725  -0.8694
 WMR  H22C  H  HCH2  0   0.217   4.9996  -0.9065  -0.5541
 WMR  H31C  H  HCH2  0   0.228   3.5711   1.4510   0.7625
 WMR  H32C  H  HCH2  0   0.222   3.1964  -0.2367   1.0198

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
 WMR  C8   C7    aromatic  1.403  0.020  1.403
 WMR  C8   C12   aromatic  1.401  0.020  1.401
 WMR  C8   C9    aromatic  1.433  0.020  1.433
 WMR  C7   C6    aromatic  1.390  0.020  1.390
 WMR  C7   C15   single    1.505  0.020  1.505
 WMR  C6   C5    aromatic  1.425  0.020  1.425
 WMR  C6   C18   single    1.507  0.020  1.507
 WMR  C5   C4    single    1.503  0.020  1.503
 WMR  C5   N13   aromatic  1.320  0.020  1.320
 WMR  C12  N13   aromatic  1.328  0.020  1.328
 WMR  C12  N11   aromatic  1.343  0.020  1.343
 WMR  C9   N10   aromatic  1.310  0.020  1.310
 WMR  C9   N14   single    1.380  0.020  1.380
 WMR  C15  C16   single    1.524  0.020  1.524
 WMR  C18  S17   single    1.803  0.020  1.803
 WMR  C16  C19   single    1.524  0.020  1.524
 WMR  C16  C20   single    1.524  0.020  1.524
 WMR  C16  S17   single    1.824  0.020  1.824
 WMR  C1   C2    single    1.522  0.020  1.522
 WMR  C4   C3    single    1.531  0.020  1.531
 WMR  C2   C3    single    1.523  0.020  1.523
 WMR  N10  N11   aromatic  1.352  0.020  1.352
 WMR  C15  H151  single    0.970  0.020  1.090
 WMR  C15  H152  single    0.970  0.020  1.090
 WMR  C18  H181  single    0.970  0.020  1.090
 WMR  C18  H182  single    0.970  0.020  1.090
 WMR  C4   H41C  single    0.970  0.020  1.090
 WMR  C4   H42C  single    0.970  0.020  1.090
 WMR  N11  H11   single    0.860  0.020  1.020
 WMR  N14  H141  single    0.890  0.020  1.040
 WMR  N14  H142  single    0.890  0.020  1.040
 WMR  C19  H191  single    0.970  0.020  1.090
 WMR  C19  H192  single    0.970  0.020  1.090
 WMR  C19  H193  single    0.970  0.020  1.090
 WMR  C20  H201  single    0.970  0.020  1.090
 WMR  C20  H202  single    0.970  0.020  1.090
 WMR  C20  H203  single    0.970  0.020  1.090
 WMR  C1   H11C  single    0.970  0.020  1.090
 WMR  C1   H12C  single    0.970  0.020  1.090
 WMR  C1   H13C  single    0.970  0.020  1.090
 WMR  C2   H21C  single    0.970  0.020  1.090
 WMR  C2   H22C  single    0.970  0.020  1.090
 WMR  C3   H31C  single    0.970  0.020  1.090
 WMR  C3   H32C  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
 WMR  C9    C8   C12   103.88  3.000
 WMR  C9    C8   C7    137.72  3.000
 WMR  C12   C8   C7    118.39  3.000
 WMR  C15   C7   C6    125.04  3.000
 WMR  C15   C7   C8    118.56  3.000
 WMR  C6    C7   C8    116.39  3.000
 WMR  C18   C6   C5    117.78  3.000
 WMR  C18   C6   C7    122.55  3.000
 WMR  C5    C6   C7    119.65  3.000
 WMR  N13   C5   C4    115.15  3.000
 WMR  N13   C5   C6    123.98  3.000
 WMR  C4    C5   C6    120.86  3.000
 WMR  N11   C12  N13   127.01  3.000
 WMR  N11   C12  C8    106.95  3.000
 WMR  N13   C12  C8    126.03  3.000
 WMR  N14   C9   N10   121.51  3.000
 WMR  N14   C9   C8    127.86  3.000
 WMR  N10   C9   C8    110.46  3.000
 WMR  H152  C15  H151  106.10  3.000
 WMR  H152  C15  C16   107.26  3.000
 WMR  H151  C15  C16   109.36  3.000
 WMR  H152  C15  C7    108.28  3.000
 WMR  H151  C15  C7    107.90  3.000
 WMR  C16   C15  C7    117.38  3.000
 WMR  H182  C18  H181  106.08  3.000
 WMR  H182  C18  S17   104.47  3.000
 WMR  H181  C18  S17   109.70  3.000
 WMR  H182  C18  C6    110.64  3.000
 WMR  H181  C18  C6    111.12  3.000
 WMR  S17   C18  C6    114.32  3.000
 WMR  S17   C16  C20   111.16  3.000
 WMR  S17   C16  C19   106.60  3.000
 WMR  C20   C16  C19   110.08  3.000
 WMR  S17   C16  C15   107.86  3.000
 WMR  C20   C16  C15   111.43  3.000
 WMR  C19   C16  C15   109.56  3.000
 WMR  H193  C19  H192  108.37  3.000
 WMR  H193  C19  H191  107.82  3.000
 WMR  H192  C19  H191  107.83  3.000
 WMR  H193  C19  C16   111.61  3.000
 WMR  H192  C19  C16   111.29  3.000
 WMR  H191  C19  C16   109.78  3.000
 WMR  H203  C20  H202  108.02  3.000
 WMR  H203  C20  H201  107.19  3.000
 WMR  H202  C20  H201  107.98  3.000
 WMR  H203  C20  C16   109.69  3.000
 WMR  H202  C20  C16   111.00  3.000
 WMR  H201  C20  C16   112.78  3.000
 WMR  H13C  C1   H12C  107.46  3.000
 WMR  H13C  C1   H11C  107.60  3.000
 WMR  H12C  C1   H11C  107.62  3.000
 WMR  H13C  C1   C2    111.32  3.000
 WMR  H12C  C1   C2    111.22  3.000
 WMR  H11C  C1   C2    111.42  3.000
 WMR  H42C  C4   H41C  106.34  3.000
 WMR  H42C  C4   C3    108.91  3.000
 WMR  H41C  C4   C3    109.91  3.000
 WMR  H42C  C4   C5    108.10  3.000
 WMR  H41C  C4   C5    111.01  3.000
 WMR  C3    C4   C5    112.35  3.000
 WMR  H22C  C2   H21C  106.05  3.000
 WMR  H22C  C2   C3    109.09  3.000
 WMR  H21C  C2   C3    109.33  3.000
 WMR  H22C  C2   C1    109.65  3.000
 WMR  H21C  C2   C1    109.65  3.000
 WMR  C3    C2   C1    112.84  3.000
 WMR  H32C  C3   H31C  105.94  3.000
 WMR  H32C  C3   C2    109.33  3.000
 WMR  H31C  C3   C2    109.88  3.000
 WMR  H32C  C3   C4    110.26  3.000
 WMR  H31C  C3   C4    108.91  3.000
 WMR  C2    C3   C4    112.32  3.000
 WMR  C12   N13  C5    115.44  3.000
 WMR  N11   N10  C9    106.91  3.000
 WMR  H11   N11  N10   120.15  3.000
 WMR  H11   N11  C12   128.06  3.000
 WMR  N10   N11  C12   111.79  3.000
 WMR  H142  N14  H141  109.99  3.000
 WMR  H142  N14  C9    112.78  3.000
 WMR  H141  N14  C9    114.60  3.000
 WMR  C16   S17  C18    98.38  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
 WMR  CONST_01  C5    C6   C7   C8     0.00   0.0  0
 WMR  CONST_02  C5    N13  C12  C8     0.00   0.0  0
 WMR  CONST_03  N10   N11  C12  C8     0.00   0.0  0
 WMR  CONST_04  N11   N10  C9   C8     0.00   0.0  0
 WMR  CONST_05  N13   C12  C8   C7     0.00   0.0  0
 WMR  CONST_06  N11   C12  C8   C7   180.00   0.0  0
 WMR  CONST_07  N10   C9   C8   C7   180.00   0.0  0
 WMR  CONST_08  N13   C5   C6   C7     0.00   0.0  0
 WMR  CONST_09  C12   C8   C7   C6     0.00   0.0  0
 WMR  CONST_10  C9    C8   C7   C6   180.00   0.0  0
 WMR  CONST_11  C12   N13  C5   C6     0.00   0.0  0
 WMR  CONST_12  N11   C12  N13  C5   180.00   0.0  0
 WMR  CONST_13  N10   C9   C8   C12    0.00   0.0  0
 WMR  CONST_14  C9    N10  N11  C12    0.00   0.0  0
 WMR  CONST_15  N13   C12  C8   C9   180.00   0.0  0
 WMR  CONST_16  N11   C12  C8   C9     0.00   0.0  0
 WMR  CONST_17  N10   N11  C12  N13  180.00   0.0  0
 WMR  CONST_18  N14   C9   C8   C7     0.00   0.0  0
 WMR  CONST_19  C4    C5   C6   C7   180.00   0.0  0
 WMR  CONST_20  N14   C9   C8   C12  180.00   0.0  0
 WMR  CONST_21  C4    C5   N13  C12  180.00   0.0  0
 WMR  CONST_22  C4    C5   C6   C18    0.00   0.0  0
 WMR  CONST_23  N14   C9   N10  N11  180.00   0.0  0
 WMR  CONST_24  H11   N11  C12  C8   180.00   0.0  0
 WMR  CONST_26  H142  N14  C9   C8   180.00   0.0  0
 WMR  Var_01    C16   C15  C7   C8   166.27  30.0  1
 WMR  Var_02    S17   C18  C6   C7   -21.77  30.0  1
 WMR  Var_03    S17   C16  C15  C7    49.37  30.0  1
 WMR  Var_04    C3    C4   C5   C6   -91.32  30.0  2
 WMR  Var_05    H191  C19  C16  C15   60.34  30.0  3
 WMR  Var_06    H201  C20  C16  C15   56.86  30.0  3
 WMR  Var_07    C2    C3   C4   C5   175.95  30.0  3
 WMR  Var_08    C4    C3   C2   C1   177.46  30.0  3
 WMR  Var_09    H11C  C1   C2   C3   179.49  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
 WMR  plan-1  C9    0.020
 WMR  plan-1  N14   0.020
 WMR  plan-1  H141  0.020
 WMR  plan-1  H142  0.020
 WMR  plan-2  C8    0.020
 WMR  plan-2  C7    0.020
 WMR  plan-2  C6    0.020
 WMR  plan-2  C5    0.020
 WMR  plan-2  C12   0.020
 WMR  plan-2  C9    0.020
 WMR  plan-2  C15   0.020
 WMR  plan-2  C18   0.020
 WMR  plan-2  C4    0.020
 WMR  plan-2  N13   0.020
 WMR  plan-2  N10   0.020
 WMR  plan-2  N11   0.020
 WMR  plan-2  N14   0.020
 WMR  plan-2  H11   0.020

