# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 20:06:57 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: [4-[5-azanyl-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=O)N4CCC[C@@H]4CN5CCCC5
#
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
 BDY  BDY  '[4-[5-azanyl-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone'  ligand  66  36  .  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_BDY
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
 BDY  N1    N   NH2   0  -0.834   4.9469   3.0529   1.6569
 BDY  N3    N   N     0  -0.406   2.7631   3.3650   2.3693
 BDY  C4    C   CR16  0  -0.161   1.4702   3.0178   2.3038
 BDY  C5    C   CR6   0   0.196   1.0211   2.0443   1.4398
 BDY  C7    C   CR6   0   0.421   3.1732   1.6641   0.7617
 BDY  C10   C   CR6   0   0.224   4.8114  -0.7605  -1.4902
 BDY  C13   C   CR16  0  -0.181   6.5676  -2.4447  -1.6575
 BDY  C15   C   CR16  0  -0.185   6.3812  -0.7575  -3.3580
 BDY  C20   C   CR16  0  -0.256  -2.7467   2.1175   1.6714
 BDY  C21   C   CR6   0  -0.077  -3.0879   0.8677   1.1612
 BDY  C22   C   CR16  0  -0.240  -2.0731   0.0306   0.7063
 BDY  C24   C   C     0   0.529  -4.5341   0.5173   1.0212
 BDY  C28   C   CH2   0  -0.446  -5.2892  -2.0040   3.2668
 BDY  C2    C   CR6   0   0.369   3.6196   2.7340   1.6069
 BDY  N6    N   N     0  -0.452   1.9056   1.3632   0.6850
 BDY  C9    C   CH2   0  -0.314   3.6392  -0.1535  -0.7757
 BDY  C11   C   CR6   0  -0.129   5.4876  -1.8774  -0.9987
 BDY  CL12  CL  CL    0  -0.115   4.9967  -2.5988   0.5005
 BDY  C14   C   CR16  0  -0.287   7.0070  -1.8811  -2.8429
 BDY  C16   C   CR6   0  -0.114   5.3054  -0.2137  -2.6760
 BDY  CL17  CL  CL    0  -0.111   4.5584   1.2024  -3.3365
 BDY  C18   C   CR6   0   0.064  -0.3957   1.6581   1.3305
 BDY  C19   C   CR16  0  -0.321  -1.4213   2.5012   1.7672
 BDY  C23   C   CR16  0  -0.287  -0.7475   0.4241   0.7797
 BDY  O25   O   O     0  -0.489  -5.3166   1.3621   0.6021
 BDY  N26   N   NT    0  -0.458  -4.9018  -0.7320   1.3618
 BDY  C27   C   CH2   0  -0.304  -4.1930  -1.6089   2.2873
 BDY  C29   C   CH2   0  -0.481  -6.5129  -2.1634   2.3663
 BDY  C30   C   CH1   0  -0.088  -6.2747  -1.2035   1.1824
 BDY  C31   C   CH2   0  -0.254  -6.4395  -1.9432  -0.1426
 BDY  N32   N   NT    0  -0.413  -6.2292  -1.1312  -1.3093
 BDY  C33   C   CH2   0  -0.272  -6.0892  -1.8989  -2.5333
 BDY  C34   C   CH2   0  -0.468  -6.1663  -0.8451  -3.6418
 BDY  C35   C   CH2   0  -0.462  -6.9170   0.3362  -2.9899
 BDY  C36   C   CH2   0  -0.275  -7.2812  -0.1760  -1.5977
 BDY  HN1   H   HNH2  0   0.390   5.1570   3.9001   2.1626
 BDY  HN1A  H   HNH2  0   0.390   5.4613   2.9870   0.7913
 BDY  H4    H   HCR6  0   0.258   0.8016   3.5459   2.9717
 BDY  H13   H   HCR6  0   0.287   7.0608  -3.3144  -1.2466
 BDY  H15   H   HCR6  0   0.288   6.7262  -0.3079  -4.2786
 BDY  H20   H   HCR6  0   0.258  -3.5225   2.7965   2.0011
 BDY  H22   H   HCR6  0   0.260  -2.3145  -0.9336   0.2762
 BDY  H28   H   HCH2  0   0.246  -5.0468  -2.9121   3.8181
 BDY  H28A  H   HCH2  0   0.237  -5.4385  -1.2003   3.9904
 BDY  HN8   H   HNH1  0   0.391   4.9965   0.8732   0.4302
 BDY  H9    H   HCH2  0   0.263   2.8994   0.1843  -1.5011
 BDY  H9A   H   HCH2  0   0.254   3.1364  -0.9025  -0.1591
 BDY  H14   H   HCR6  0   0.282   7.8460  -2.3172  -3.3675
 BDY  H19   H   HCR6  0   0.252  -1.1911   3.4797   2.1675
 BDY  H23   H   HCR6  0   0.258   0.0275  -0.2359   0.4138
 BDY  H27   H   HCH2  0   0.268  -3.3573  -1.1021   2.7631
 BDY  H27A  H   HCH2  0   0.239  -3.8033  -2.4885   1.7664
 BDY  H29   H   HCH2  0   0.237  -6.5800  -3.1924   2.0039
 BDY  H29A  H   HCH2  0   0.254  -7.4478  -1.9447   2.8805
 BDY  H30   H   HCH1  0   0.261  -6.9519  -0.3500   1.2278
 BDY  H31   H   HCH2  0   0.227  -5.7151  -2.7645  -0.1585
 BDY  H31A  H   HCH2  0   0.194  -7.4394  -2.4164  -0.1433
 BDY  H33   H   HCH2  0   0.228  -5.1527  -2.4614  -2.5352
 BDY  H33A  H   HCH2  0   0.185  -6.9069  -2.6312  -2.6517
 BDY  H34   H   HCH2  0   0.233  -5.1693  -0.5418  -3.9621
 BDY  H34A  H   HCH2  0   0.231  -6.6813  -1.2321  -4.5205
 BDY  H35   H   HCH2  0   0.230  -6.2672   1.2089  -2.9131
 BDY  H35A  H   HCH2  0   0.228  -7.7999   0.6400  -3.5522
 BDY  H36   H   HCH2  0   0.182  -8.2728  -0.6634  -1.6166
 BDY  H36A  H   HCH2  0   0.237  -7.3171   0.6171  -0.8521
 BDY  N8    N   NH1   0  -0.674   4.0857   0.9812   0.0072

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
 BDY  N1   C2    single    1.366  0.020  1.366
 BDY  N3   C4    aromatic  1.340  0.020  1.340
 BDY  N3   C2    aromatic  1.309  0.020  1.309
 BDY  C4   C5    aromatic  1.377  0.020  1.377
 BDY  C5   N6    aromatic  1.348  0.020  1.348
 BDY  C5   C18   single    1.473  0.020  1.473
 BDY  C7   C2    aromatic  1.435  0.020  1.435
 BDY  C7   N6    aromatic  1.305  0.020  1.305
 BDY  C7   N8    single    1.367  0.020  1.367
 BDY  C10  C9    single    1.501  0.020  1.501
 BDY  C10  C11   aromatic  1.395  0.020  1.395
 BDY  C10  C16   aromatic  1.396  0.020  1.396
 BDY  C13  C11   aromatic  1.386  0.020  1.386
 BDY  C13  C14   aromatic  1.384  0.020  1.384
 BDY  C15  C14   aromatic  1.385  0.020  1.385
 BDY  C15  C16   aromatic  1.385  0.020  1.385
 BDY  C20  C21   aromatic  1.392  0.020  1.392
 BDY  C20  C19   aromatic  1.383  0.020  1.383
 BDY  C21  C22   aromatic  1.392  0.020  1.392
 BDY  C21  C24   single    1.495  0.020  1.495
 BDY  C22  C23   aromatic  1.385  0.020  1.385
 BDY  C24  O25   double    1.225  0.020  1.225
 BDY  C24  N26   single    1.346  0.020  1.346
 BDY  C28  C27   single    1.522  0.020  1.522
 BDY  C28  C29   single    1.528  0.020  1.528
 BDY  N8   C9    single    1.449  0.020  1.449
 BDY  C11  CL12  single    1.735  0.020  1.735
 BDY  C16  CL17  single    1.732  0.020  1.732
 BDY  C18  C19   aromatic  1.398  0.020  1.398
 BDY  C18  C23   aromatic  1.396  0.020  1.396
 BDY  N26  C27   single    1.459  0.020  1.459
 BDY  N26  C30   single    1.463  0.020  1.463
 BDY  C29  C30   single    1.543  0.020  1.543
 BDY  C30  C31   single    1.526  0.020  1.526
 BDY  C31  N32   single    1.437  0.020  1.437
 BDY  N32  C33   single    1.452  0.020  1.452
 BDY  N32  C36   single    1.450  0.020  1.450
 BDY  C33  C34   single    1.531  0.020  1.531
 BDY  C34  C35   single    1.544  0.020  1.544
 BDY  C35  C36   single    1.528  0.020  1.528
 BDY  N1   HN1   single    0.890  0.020  1.040
 BDY  N1   HN1A  single    0.890  0.020  1.040
 BDY  C4   H4    single    0.930  0.020  1.080
 BDY  C13  H13   single    0.930  0.020  1.080
 BDY  C15  H15   single    0.930  0.020  1.080
 BDY  C20  H20   single    0.930  0.020  1.080
 BDY  C22  H22   single    0.930  0.020  1.080
 BDY  C28  H28   single    0.970  0.020  1.090
 BDY  C28  H28A  single    0.970  0.020  1.090
 BDY  N8   HN8   single    0.890  0.020  1.040
 BDY  C9   H9    single    0.970  0.020  1.090
 BDY  C9   H9A   single    0.970  0.020  1.090
 BDY  C14  H14   single    0.930  0.020  1.080
 BDY  C19  H19   single    0.930  0.020  1.080
 BDY  C23  H23   single    0.930  0.020  1.080
 BDY  C27  H27   single    0.970  0.020  1.090
 BDY  C27  H27A  single    0.970  0.020  1.090
 BDY  C29  H29   single    0.970  0.020  1.090
 BDY  C29  H29A  single    0.970  0.020  1.090
 BDY  C30  H30   single    0.970  0.020  1.090
 BDY  C31  H31   single    0.970  0.020  1.090
 BDY  C31  H31A  single    0.970  0.020  1.090
 BDY  C33  H33   single    0.970  0.020  1.090
 BDY  C33  H33A  single    0.970  0.020  1.090
 BDY  C34  H34   single    0.970  0.020  1.090
 BDY  C34  H34A  single    0.970  0.020  1.090
 BDY  C35  H35   single    0.970  0.020  1.090
 BDY  C35  H35A  single    0.970  0.020  1.090
 BDY  C36  H36   single    0.970  0.020  1.090
 BDY  C36  H36A  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
 BDY  HN1A  N1   HN1  112.26  3.000
 BDY  HN1A  N1   C2   116.66  3.000
 BDY  HN1   N1   C2   114.63  3.000
 BDY  C2    N3   C4   118.55  3.000
 BDY  H4    C4   C5   122.04  3.000
 BDY  H4    C4   N3   116.06  3.000
 BDY  C5    C4   N3   121.90  3.000
 BDY  C18   C5   N6   117.22  3.000
 BDY  C18   C5   C4   123.08  3.000
 BDY  N6    C5   C4   119.65  3.000
 BDY  N8    C7   N6   120.05  3.000
 BDY  N8    C7   C2   119.34  3.000
 BDY  N6    C7   C2   120.58  3.000
 BDY  C16   C10  C11  116.19  3.000
 BDY  C16   C10  C9   121.48  3.000
 BDY  C11   C10  C9   122.31  3.000
 BDY  H13   C13  C14  120.55  3.000
 BDY  H13   C13  C11  120.26  3.000
 BDY  C14   C13  C11  119.19  3.000
 BDY  H15   C15  C16  120.26  3.000
 BDY  H15   C15  C14  120.65  3.000
 BDY  C16   C15  C14  119.09  3.000
 BDY  H20   C20  C19  119.45  3.000
 BDY  H20   C20  C21  119.94  3.000
 BDY  C19   C20  C21  120.61  3.000
 BDY  C24   C21  C22  122.26  3.000
 BDY  C24   C21  C20  118.81  3.000
 BDY  C22   C21  C20  118.75  3.000
 BDY  H22   C22  C23  119.17  3.000
 BDY  H22   C22  C21  120.18  3.000
 BDY  C23   C22  C21  120.64  3.000
 BDY  N26   C24  O25  123.50  3.000
 BDY  N26   C24  C21  117.27  3.000
 BDY  O25   C24  C21  119.22  3.000
 BDY  H28A  C28  H28  107.97  3.000
 BDY  H28A  C28  C29  110.98  3.000
 BDY  H28   C28  C29  112.92  3.000
 BDY  H28A  C28  C27  109.50  3.000
 BDY  H28   C28  C27  112.44  3.000
 BDY  C29   C28  C27  102.98  3.000
 BDY  C7    C2   N3   119.94  3.000
 BDY  C7    C2   N1   119.87  3.000
 BDY  N3    C2   N1   120.13  3.000
 BDY  C7    N6   C5   119.21  3.000
 BDY  H9A   C9   H9   106.00  3.000
 BDY  H9A   C9   N8   111.94  3.000
 BDY  H9    C9   N8   109.03  3.000
 BDY  H9A   C9   C10  110.53  3.000
 BDY  H9    C9   C10  109.80  3.000
 BDY  N8    C9   C10  109.46  3.000
 BDY  CL12  C11  C13  117.45  3.000
 BDY  CL12  C11  C10  120.02  3.000
 BDY  C13   C11  C10  122.53  3.000
 BDY  H14   C14  C15  119.81  3.000
 BDY  H14   C14  C13  119.84  3.000
 BDY  C15   C14  C13  120.35  3.000
 BDY  CL17  C16  C15  117.92  3.000
 BDY  CL17  C16  C10  119.44  3.000
 BDY  C15   C16  C10  122.64  3.000
 BDY  C23   C18  C19  118.13  3.000
 BDY  C23   C18  C5   120.22  3.000
 BDY  C19   C18  C5   121.64  3.000
 BDY  H19   C19  C18  120.33  3.000
 BDY  H19   C19  C20  118.71  3.000
 BDY  C18   C19  C20  120.94  3.000
 BDY  H23   C23  C18  119.48  3.000
 BDY  H23   C23  C22  119.64  3.000
 BDY  C18   C23  C22  120.87  3.000
 BDY  C30   N26  C27  109.88  3.000
 BDY  C30   N26  C24  121.64  3.000
 BDY  C27   N26  C24  125.86  3.000
 BDY  H27A  C27  H27  108.03  3.000
 BDY  H27A  C27  N26  110.75  3.000
 BDY  H27   C27  N26  111.78  3.000
 BDY  H27A  C27  C28  110.74  3.000
 BDY  H27   C27  C28  113.14  3.000
 BDY  N26   C27  C28  102.38  3.000
 BDY  H29A  C29  H29  107.03  3.000
 BDY  H29A  C29  C30  111.71  3.000
 BDY  H29   C29  C30  109.93  3.000
 BDY  H29A  C29  C28  112.85  3.000
 BDY  H29   C29  C28  110.05  3.000
 BDY  C30   C29  C28  105.29  3.000
 BDY  H30   C30  C31  110.38  3.000
 BDY  H30   C30  C29  111.05  3.000
 BDY  C31   C30  C29  110.37  3.000
 BDY  H30   C30  N26  109.00  3.000
 BDY  C31   C30  N26  111.35  3.000
 BDY  C29   C30  N26  104.56  3.000
 BDY  H31A  C31  H31  106.08  3.000
 BDY  H31A  C31  N32  111.93  3.000
 BDY  H31   C31  N32  108.37  3.000
 BDY  H31A  C31  C30  107.79  3.000
 BDY  H31   C31  C30  107.73  3.000
 BDY  N32   C31  C30  114.53  3.000
 BDY  C36   N32  C33  104.51  3.000
 BDY  C36   N32  C31  115.32  3.000
 BDY  C33   N32  C31  113.58  3.000
 BDY  H33A  C33  H33  107.05  3.000
 BDY  H33A  C33  C34  109.97  3.000
 BDY  H33   C33  C34  113.34  3.000
 BDY  H33A  C33  N32  111.70  3.000
 BDY  H33   C33  N32  110.88  3.000
 BDY  C34   C33  N32  103.98  3.000
 BDY  H34A  C34  H34  107.11  3.000
 BDY  H34A  C34  C35  112.48  3.000
 BDY  H34   C34  C35  110.84  3.000
 BDY  H34A  C34  C33  111.29  3.000
 BDY  H34   C34  C33  110.98  3.000
 BDY  C35   C34  C33  104.20  3.000
 BDY  H35A  C35  H35  107.21  3.000
 BDY  H35A  C35  C36  111.74  3.000
 BDY  H35   C35  C36  110.25  3.000
 BDY  H35A  C35  C34  112.91  3.000
 BDY  H35   C35  C34  110.63  3.000
 BDY  C36   C35  C34  104.13  3.000
 BDY  H36A  C36  H36  107.66  3.000
 BDY  H36A  C36  C35  112.81  3.000
 BDY  H36   C36  C35  110.26  3.000
 BDY  H36A  C36  N32  111.56  3.000
 BDY  H36   C36  N32  111.33  3.000
 BDY  C35   C36  N32  103.25  3.000
 BDY  HN8   N8   C9   114.85  3.000
 BDY  HN8   N8   C7   115.10  3.000
 BDY  C9    N8   C7   118.93  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
 BDY  CONST_01  N6    C5   C4   N3       0.00   0.0  0
 BDY  CONST_02  C18   C5   C4   N3     180.00   0.0  0
 BDY  CONST_03  N6    C7   C2   N3       0.00   0.0  0
 BDY  CONST_04  C7    C2   N3   C4       0.00   0.0  0
 BDY  CONST_05  C7    N6   C5   C4       0.00   0.0  0
 BDY  CONST_08  C2    N3   C4   C5       0.00   0.0  0
 BDY  CONST_09  C2    C7   N6   C5       0.00   0.0  0
 BDY  CONST_10  C20   C19  C18  C5     180.00   0.0  0
 BDY  CONST_11  C22   C23  C18  C5     180.00   0.0  0
 BDY  CONST_12  C18   C5   N6   C7     180.00   0.0  0
 BDY  CONST_13  C14   C13  C11  C10      0.00   0.0  0
 BDY  CONST_14  C14   C15  C16  C10      0.00   0.0  0
 BDY  CONST_15  C16   C10  C11  C13      0.00   0.0  0
 BDY  CONST_16  C16   C15  C14  C13      0.00   0.0  0
 BDY  CONST_17  C11   C13  C14  C15      0.00   0.0  0
 BDY  CONST_18  C11   C10  C16  C15      0.00   0.0  0
 BDY  CONST_19  C23   C22  C21  C20      0.00   0.0  0
 BDY  CONST_20  C23   C18  C19  C20      0.00   0.0  0
 BDY  CONST_21  C18   C19  C20  C21      0.00   0.0  0
 BDY  CONST_22  C18   C23  C22  C21      0.00   0.0  0
 BDY  CONST_23  C19   C20  C21  C22      0.00   0.0  0
 BDY  CONST_24  C19   C18  C23  C22      0.00   0.0  0
 BDY  CONST_27  C4    N3   C2   N1     180.00   0.0  0
 BDY  CONST_28  N6    C7   C2   N1     180.00   0.0  0
 BDY  CONST_29  N8    C7   C2   N3     180.00   0.0  0
 BDY  CONST_30  N8    C7   N6   C5     180.00   0.0  0
 BDY  CONST_31  C9    C10  C11  C13    180.00   0.0  0
 BDY  CONST_32  C9    C10  C16  C15    180.00   0.0  0
 BDY  CONST_33  C19   C20  C21  C24    180.00   0.0  0
 BDY  CONST_34  C23   C22  C21  C24    180.00   0.0  0
 BDY  CONST_35  CL17  C16  C10  C11    180.00   0.0  0
 BDY  CONST_36  C16   C10  C11  CL12   180.00   0.0  0
 BDY  CONST_37  C14   C13  C11  CL12   180.00   0.0  0
 BDY  CONST_38  CL17  C16  C15  C14    180.00   0.0  0
 BDY  CONST_40  C30   N26  C24  C21    180.00   0.0  0
 BDY  CONST_41  H19   C19  C18  C5       0.00   0.0  0
 BDY  CONST_42  H23   C23  C18  C5       0.00   0.0  0
 BDY  CONST_43  H13   C13  C11  C10    180.00   0.0  0
 BDY  CONST_44  H15   C15  C16  C10    180.00   0.0  0
 BDY  CONST_45  H22   C22  C21  C20    180.00   0.0  0
 BDY  CONST_46  H20   C20  C21  C22    180.00   0.0  0
 BDY  CONST_47  H4    C4   N3   C2     180.00   0.0  0
 BDY  CONST_48  H14   C14  C13  C11    180.00   0.0  0
 BDY  CONST_50  C30   N26  C24  O25      0.00   0.0  0
 BDY  CONST_51  C9    N8   C7   C2     180.00   0.0  0
 BDY  CONST_52  C9    N8   C7   N6       0.00   0.0  0
 BDY  CONST_53  HN1   N1   C2   N3       0.00   0.0  0
 BDY  Var_01    C30   N26  C27  C28    -34.87  30.0  1
 BDY  Var_02    C29   C28  C27  N26     38.14  30.0  1
 BDY  Var_03    C30   C29  C28  C27    -28.53  30.0  1
 BDY  Var_04    C35   C34  C33  N32    -22.86  30.0  1
 BDY  Var_05    C34   C35  C36  N32     28.60  30.0  1
 BDY  Var_06    C35   C36  N32  C33    -44.54  30.0  1
 BDY  Var_07    C36   C35  C34  C33     -3.46  30.0  1
 BDY  Var_08    C36   N32  C33  C34     42.33  30.0  1
 BDY  Var_09    N26   C24  C21  C20   -138.85  30.0  2
 BDY  Var_10    C33   N32  C31  C30    166.80  30.0  3
 BDY  Var_11    C10   C9   N8   C7    -178.66  30.0  3
 BDY  Var_12    C11   C10  C9   N8      97.87  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
 BDY  chir_01  C30  N26  C29  C31  positiv

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
 BDY  plan-1  N1    0.020
 BDY  plan-1  C2    0.020
 BDY  plan-1  HN1   0.020
 BDY  plan-1  HN1A  0.020
 BDY  plan-2  N1    0.020
 BDY  plan-2  N3    0.020
 BDY  plan-2  C4    0.020
 BDY  plan-2  C5    0.020
 BDY  plan-2  C7    0.020
 BDY  plan-2  C2    0.020
 BDY  plan-2  N6    0.020
 BDY  plan-2  C18   0.020
 BDY  plan-2  H4    0.020
 BDY  plan-2  N8    0.020
 BDY  plan-3  C10   0.020
 BDY  plan-3  C13   0.020
 BDY  plan-3  C15   0.020
 BDY  plan-3  C9    0.020
 BDY  plan-3  C11   0.020
 BDY  plan-3  CL12  0.020
 BDY  plan-3  C14   0.020
 BDY  plan-3  C16   0.020
 BDY  plan-3  CL17  0.020
 BDY  plan-3  H13   0.020
 BDY  plan-3  H15   0.020
 BDY  plan-3  H14   0.020
 BDY  plan-4  C5    0.020
 BDY  plan-4  C20   0.020
 BDY  plan-4  C21   0.020
 BDY  plan-4  C22   0.020
 BDY  plan-4  C24   0.020
 BDY  plan-4  C18   0.020
 BDY  plan-4  C19   0.020
 BDY  plan-4  C23   0.020
 BDY  plan-4  H20   0.020
 BDY  plan-4  H22   0.020
 BDY  plan-4  H19   0.020
 BDY  plan-4  H23   0.020
 BDY  plan-5  C7    0.020
 BDY  plan-5  C9    0.020
 BDY  plan-5  HN8   0.020
 BDY  plan-5  N8    0.020
 BDY  plan-6  C21   0.020
 BDY  plan-6  C24   0.020
 BDY  plan-6  O25   0.020
 BDY  plan-6  N26   0.020
 BDY  plan-6  C27   0.020
 BDY  plan-6  C30   0.020

