K35

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O5	C12	sing	1.43Å	1.49Å
C12	C11	sing	1.53Å	1.51Å
O4	C10	sing	1.43Å	1.48Å
C11	C10	sing	1.53Å	1.51Å
C11	C6	sing	1.53Å	1.52Å
C10	C9	sing	1.53Å	1.52Å
C6	N1	sing	1.46Å	1.46Å
C6	C7	sing	1.53Å	1.55Å
C9	O3	sing	1.43Å	1.43Å
C9	C8	sing	1.53Å	1.58Å
C7	C8	sing	1.53Å	1.54Å
C8	O2	sing	1.43Å	1.37Å
C7	O1	sing	1.43Å	1.53Å
N1	H1	sing	0.97Å	1.00Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
O2	H7	sing	0.97Å	0.95Å
C11	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
O5	H11	sing	0.97Å	0.95Å
C10	H12	sing	1.09Å	1.10Å
O4	H13	sing	0.97Å	0.95Å
C9	H14	sing	1.09Å	1.10Å
O3	H15	sing	0.97Å	0.95Å
O1	H16	sing	0.97Å	0.95Å
N1	C1	sing	1.35Å	39.45Å
C1	C2	sing	1.51Å	0.00Å
C2	C3	sing	1.53Å	0.00Å
C3	C4	sing	1.53Å	0.00Å
C4	C5	sing	1.53Å	0.00Å
C1	O6	doub	1.21Å	0.00Å
C2	H2	sing	1.09Å	0.00Å
C2	H3	sing	1.09Å	0.00Å
C3	H17	sing	1.09Å	0.00Å
C3	H18	sing	1.09Å	0.00Å
C4	H19	sing	1.09Å	0.00Å
C4	H20	sing	1.09Å	0.00Å
C5	H21	sing	1.09Å	0.00Å
C5	H22	sing	1.09Å	0.00Å
C5	H23	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	C12	C11	104.0°	109.5°
O5	C12	H9	110.8°	109.4°
O5	C12	H10	110.8°	109.5°
C12	O5	H11	109.5°	114.0°
C12	C11	C10	116.9°	109.5°
C12	C11	C6	112.9°	109.5°
C12	C11	H8	105.1°	109.5°
C11	C12	H9	110.8°	109.5°
C11	C12	H10	110.9°	109.5°
O4	C10	C11	102.5°	109.4°
O4	C10	C9	104.9°	109.5°
O4	C10	H12	112.2°	109.5°
C10	O4	H13	109.5°	114.0°
C10	C11	C6	110.5°	109.5°
C11	C10	C9	113.4°	109.5°
C10	C11	H8	105.1°	109.4°
C11	C10	H12	111.7°	109.4°
C11	C6	N1	101.8°	109.4°
C11	C6	C7	116.5°	109.5°
C11	C6	H4	109.0°	109.5°
C6	C11	H8	105.0°	109.5°
C10	C9	O3	106.2°	109.5°
C10	C9	C8	108.7°	109.5°
C9	C10	H12	111.6°	109.5°
C10	C9	H14	107.0°	109.5°
N1	C6	C7	110.8°	109.5°
C6	N1	H1	155.3°	120.0°
N1	C6	H4	109.9°	109.5°
C6	N1	C1	49.4°	120.0°
C6	C7	C8	101.3°	109.5°
C6	C7	O1	116.9°	109.5°
C7	C6	H4	108.6°	109.4°
C6	C7	H5	107.1°	109.4°
O3	C9	C8	120.1°	109.5°
O3	C9	H14	108.1°	109.4°
C9	O3	H15	109.5°	114.0°
C9	C8	C7	108.7°	109.4°
C9	C8	O2	110.9°	109.5°
C9	C8	H6	108.0°	109.4°
C8	C9	H14	106.3°	109.5°
C7	C8	O2	110.0°	109.5°
C8	C7	O1	116.1°	109.5°
C8	C7	H5	107.4°	109.4°
C7	C8	H6	108.5°	109.5°
O2	C8	H6	110.7°	109.5°
C8	O2	H7	109.5°	114.0°
O1	C7	H5	107.4°	109.5°
C7	O1	H16	109.5°	114.0°
H1	N1	C1	155.3°	120.0°
H9	C12	H10	109.4°	109.5°
N1	C1	C2	90.0°	120.0°
N1	C1	O6	90.0°	120.0°
C1	C2	C3	90.0°	109.4°
C2	C1	O6	90.0°	120.0°
C1	C2	H2	90.0°	109.5°
C1	C2	H3	90.0°	109.5°
C2	C3	C4	90.0°	109.5°
C3	C2	H2	90.0°	109.4°
C3	C2	H3	90.0°	109.4°
C2	C3	H17	90.0°	109.5°
C2	C3	H18	90.0°	109.5°
C3	C4	C5	90.0°	109.5°
C4	C3	H17	90.0°	109.4°
C4	C3	H18	90.0°	109.5°
C3	C4	H19	90.0°	109.4°
C3	C4	H20	90.0°	109.5°
C5	C4	H19	90.0°	109.5°
C5	C4	H20	90.0°	109.5°
C4	C5	H21	90.0°	109.4°
C4	C5	H22	90.0°	109.5°
C4	C5	H23	90.0°	109.5°
H2	C2	H3	90.0°	109.5°
H17	C3	H18	90.0°	109.4°
H19	C4	H20	90.0°	109.5°
H21	C5	H22	90.0°	109.5°
H21	C5	H23	90.0°	109.5°
H22	C5	H23	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	C12	C11	H9	119.1°	120.0°
O5	C12	C11	H10	119.1°	120.0°
O5	C12	C11	C10	165.8°	65.0°
O5	C12	C11	C6	64.3°	175.0°
O5	C12	C11	H8	49.7°	55.0°
O5	C12	H9	H10	122.5°	120.0°
C12	C11	C10	O4	70.3°	60.0°
C12	C11	C10	C6	131.0°	120.0°
C12	C11	C10	H8	116.2°	120.0°
C12	C11	C6	H8	114.0°	120.0°
C12	C11	C10	C9	177.2°	180.0°
C12	C11	C6	N1	65.0°	60.0°
C12	C11	C6	C7	174.4°	180.0°
C12	C11	C6	H4	51.1°	60.0°
C11	C12	H9	H10	122.6°	120.0°
C11	C12	O5	H11	180.0°	180.0°
C12	C11	C10	H12	50.0°	60.0°
O4	C10	C11	C9	112.5°	120.0°
O4	C10	C11	H12	120.3°	120.0°
O4	C10	C11	C6	158.7°	180.0°
O4	C10	C9	H12	121.8°	120.0°
O4	C10	C9	O3	64.6°	60.0°
O4	C10	C9	C8	165.0°	180.0°
O4	C10	C11	H8	45.8°	60.0°
O4	C10	C9	H14	50.6°	60.0°
C10	C11	C6	H8	112.9°	119.9°
C11	C10	C9	H12	127.2°	120.0°
C10	C11	C6	N1	68.1°	60.1°
C10	C11	C6	C7	52.5°	60.0°
C11	C10	C9	O3	175.6°	180.0°
C11	C10	C9	C8	54.0°	60.0°
C10	C11	C6	H4	175.8°	179.9°
C10	C11	C12	H9	75.1°	55.0°
C10	C11	C12	H10	46.7°	175.0°
C11	C10	O4	H13	180.0°	180.0°
C11	C10	C9	H14	60.4°	60.0°
C6	C11	C10	C9	46.2°	60.0°
C11	C6	N1	C7	124.5°	120.0°
C11	C6	N1	H4	115.4°	120.0°
C11	C6	C7	H4	123.5°	120.0°
C11	C6	C7	C8	62.1°	60.0°
C11	C6	C7	O1	65.0°	60.0°
C11	C6	N1	H1	179.2°	25.0°
C11	C6	C7	H5	174.4°	179.9°
C6	C11	C12	H9	54.8°	65.0°
C6	C11	C12	H10	176.6°	55.0°
C6	C11	C10	H12	81.0°	60.0°
C11	C6	N1	C1	0.8°	155.3°
C10	C9	O3	C8	123.6°	120.0°
C10	C9	O3	H14	114.5°	120.0°
C10	C9	C8	H14	114.8°	120.0°
C10	C9	C8	C7	66.9°	60.0°
C10	C9	C8	O2	172.0°	180.0°
C10	C9	C8	H6	50.6°	60.0°
C9	C10	C11	H8	66.6°	60.0°
C9	C10	O4	H13	61.3°	60.0°
C10	C9	O3	H15	180.0°	180.0°
N1	C6	C7	H4	120.8°	120.0°
N1	C6	C7	C8	53.6°	60.0°
N1	C6	C7	O1	179.3°	180.0°
C6	N1	H1	C1	180.0°	179.7°
N1	C6	C7	H5	58.8°	60.0°
N1	C6	C11	H8	179.0°	180.0°
C6	N1	C1	C2	90.0°	179.7°
C6	N1	C1	O6	90.0°	0.2°
C6	C7	C8	C9	66.7°	60.0°
C6	C7	C8	O1	127.7°	120.0°
C6	C7	C8	H5	112.2°	119.9°
C6	C7	C8	O2	171.7°	180.0°
C6	C7	O1	H5	120.4°	120.0°
C7	C6	N1	H1	54.6°	95.0°
C6	C7	C8	H6	50.5°	59.9°
C7	C6	C11	H8	60.4°	60.0°
C6	C7	O1	H16	180.0°	180.0°
C7	C6	N1	C1	125.3°	84.7°
O3	C9	C8	H14	122.8°	119.9°
O3	C9	C8	C7	170.7°	180.0°
O3	C9	C8	O2	49.7°	60.0°
O3	C9	C8	H6	71.8°	60.0°
O3	C9	C10	H12	57.2°	60.0°
C9	C8	C7	O2	121.6°	120.0°
C9	C8	C7	H6	117.1°	119.9°
C9	C8	O2	H6	119.8°	120.0°
C9	C8	C7	O1	61.0°	60.0°
C9	C8	C7	H5	178.8°	179.9°
C9	C8	O2	H7	180.0°	60.0°
C8	C9	C10	H12	73.2°	60.0°
C8	C9	O3	H15	56.4°	60.0°
C7	C8	O2	H6	119.9°	120.1°
C8	C7	O1	H5	120.1°	120.0°
C8	C7	C6	H4	174.4°	180.0°
C7	C8	O2	H7	59.7°	180.0°
C7	C8	C9	H14	47.9°	60.0°
C8	C7	O1	H16	60.5°	60.0°
O2	C8	C7	O1	60.6°	60.0°
O2	C8	C7	H5	59.6°	60.1°
O2	C8	C9	H14	73.2°	60.0°
O1	C7	C6	H4	58.5°	60.0°
O1	C7	C8	H6	178.2°	180.0°
H1	N1	C6	H4	65.4°	145.0°
H1	N1	C1	C2	90.0°	0.0°
H1	N1	C1	O6	90.0°	180.0°
H4	C6	C7	H5	62.0°	60.1°
H4	C6	C11	H8	62.9°	60.0°
H4	C6	N1	C1	114.6°	35.3°
H5	C7	C8	H6	61.7°	60.0°
H5	C7	O1	H16	59.6°	60.0°
H6	C8	O2	H7	60.2°	59.9°
H6	C8	C9	H14	165.4°	180.0°
H8	C11	C12	H9	168.8°	175.0°
H8	C11	C12	H10	69.5°	65.0°
H8	C11	C10	H12	166.2°	NaN°
H9	C12	O5	H11	60.9°	60.0°
H10	C12	O5	H11	60.8°	60.0°
H12	C10	O4	H13	60.0°	60.0°
H12	C10	C9	H14	172.4°	180.0°
H14	C9	O3	H15	65.5°	60.0°
N1	C1	C2	O6	90.0°	179.9°
N1	C1	C2	C3	90.0°	180.0°
N1	C1	C2	H2	90.0°	60.0°
N1	C1	C2	H3	90.0°	60.0°
C1	C2	C3	H2	90.0°	120.0°
C1	C2	C3	H3	90.0°	120.0°
C1	C2	C3	C4	90.0°	180.0°
C1	C2	H2	H3	90.0°	120.1°
C1	C2	C3	H17	90.0°	60.0°
C1	C2	C3	H18	90.0°	60.0°
C2	C3	C4	H17	90.0°	120.0°
C2	C3	C4	H18	90.0°	120.1°
C2	C3	C4	C5	90.0°	180.0°
C3	C2	C1	O6	90.0°	0.1°
C3	C2	H2	H3	90.0°	120.0°
C2	C3	H17	H18	90.0°	120.0°
C2	C3	C4	H19	90.0°	60.0°
C2	C3	C4	H20	90.0°	60.0°
C3	C4	C5	H19	90.0°	120.0°
C3	C4	C5	H20	90.0°	120.0°
C4	C3	C2	H2	90.0°	60.0°
C4	C3	C2	H3	90.0°	60.0°
C4	C3	H17	H18	90.0°	119.9°
C3	C4	H19	H20	90.0°	120.0°
C3	C4	C5	H21	90.0°	60.0°
C3	C4	C5	H22	90.0°	60.0°
C3	C4	C5	H23	90.0°	180.0°
C5	C4	C3	H17	90.0°	60.0°
C5	C4	C3	H18	90.0°	59.9°
C5	C4	H19	H20	90.0°	120.0°
C4	C5	H21	H22	90.0°	120.0°
C4	C5	H21	H23	90.0°	120.0°
C4	C5	H22	H23	90.0°	120.0°
O6	C1	C2	H2	90.0°	120.0°
O6	C1	C2	H3	90.0°	119.9°
H2	C2	C3	H17	90.0°	180.0°
H2	C2	C3	H18	90.0°	60.0°
H3	C2	C3	H17	90.0°	60.0°
H3	C2	C3	H18	90.0°	180.0°
H17	C3	C4	H19	90.0°	180.0°
H17	C3	C4	H20	90.0°	60.0°
H18	C3	C4	H19	90.0°	60.1°
H18	C3	C4	H20	90.0°	179.9°
H19	C4	C5	H21	90.0°	180.0°
H19	C4	C5	H22	90.0°	60.0°
H19	C4	C5	H23	90.0°	60.0°
H20	C4	C5	H21	90.0°	60.0°
H20	C4	C5	H22	90.0°	180.0°
H20	C4	C5	H23	90.0°	60.0°
H21	C5	H22	H23	90.0°	120.0°

Release date:	2017-10-04
Definition date:	2017-03-07
Last modified:	2017-09-29
Release status:	REL
Processing site:	EBI
Derived from:	5NCX