KPT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C36	sing	1.44Å	1.44Å
O3	C36	sing	1.44Å	1.44Å
C18	O3	sing	1.35Å	1.37Å
C13	C14	sing	1.40Å	1.39Å	Aromatic
C13	C18	sing	1.41Å	1.39Å	Aromatic
C17	C18	doub	1.40Å	1.36Å	Aromatic
C17	O4	sing	1.35Å	1.36Å
C16	C17	sing	1.40Å	1.39Å	Aromatic
C15	C12	sing	1.41Å	1.40Å	Aromatic
C15	C16	doub	1.37Å	1.40Å	Aromatic
C12	C13	doub	1.43Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.41Å	1.39Å	Aromatic
C10	N	sing	1.34Å	1.36Å	Aromatic
N	C9	sing	1.47Å	1.47Å
N	C14	doub	1.32Å	1.34Å	Aromatic
C8	C9	sing	1.53Å	1.53Å
C6	C5	sing	1.39Å	1.40Å	Aromatic
C6	C10	sing	1.49Å	1.39Å
C5	C8	sing	1.51Å	1.51Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C7	C6	doub	1.40Å	1.40Å	Aromatic
C3	C2	doub	1.41Å	1.36Å	Aromatic
C3	C7	sing	1.39Å	1.39Å	Aromatic
C2	C4	sing	1.39Å	1.39Å	Aromatic
O2	C2	sing	1.35Å	1.36Å
O1	C3	sing	1.35Å	1.37Å
C1	O1	sing	1.45Å	1.44Å
C1	O2	sing	1.44Å	1.44Å
C36	H1	sing	1.09Å	1.10Å
C36	H21	sing	1.09Å	1.10Å
C14	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C36	O3	103.8°	104.0°
C36	O4	C17	108.8°	105.5°
O4	C36	H1	110.9°	110.5°
O4	C36	H21	110.9°	110.5°
C36	O3	C18	108.3°	105.5°
O3	C36	H1	110.9°	110.6°
O3	C36	H21	110.9°	110.5°
O3	C18	C13	128.9°	130.5°
O3	C18	C17	109.7°	109.0°
C14	C13	C18	121.7°	123.4°
C14	C13	C12	120.5°	119.4°
C13	C14	N	120.0°	120.8°
C13	C14	H2	120.0°	119.6°
C13	C18	C17	121.4°	120.5°
C18	C13	C12	117.8°	117.2°
C18	C17	O4	109.1°	108.7°
C18	C17	C16	122.2°	121.7°
O4	C17	C16	128.7°	129.6°
C17	C16	C15	117.2°	118.5°
C17	C16	H3	121.4°	120.8°
C12	C15	C16	120.5°	121.4°
C15	C12	C13	120.8°	120.7°
C15	C12	C11	120.6°	121.9°
C12	C15	H4	119.7°	119.3°
C15	C16	H3	121.4°	120.8°
C16	C15	H4	119.8°	119.3°
C13	C12	C11	118.6°	117.4°
C10	C11	C12	119.2°	119.1°
C11	C10	N	120.7°	121.7°
C11	C10	C6	119.3°	118.8°
C10	C11	H5	120.4°	120.4°
C12	C11	H5	120.4°	120.5°
C10	N	C9	121.7°	120.6°
C10	N	C14	121.0°	121.6°
N	C10	C6	120.0°	119.5°
C9	N	C14	117.3°	117.8°
N	C9	C8	112.4°	111.1°
N	C9	H6	108.7°	109.1°
N	C9	H7	108.7°	109.2°
N	C14	H2	120.0°	119.6°
C9	C8	C5	109.4°	109.7°
C8	C9	H6	108.7°	109.1°
C8	C9	H7	108.7°	109.1°
C9	C8	H8	109.5°	109.5°
C9	C8	H9	109.5°	109.5°
C5	C6	C10	120.3°	118.9°
C6	C5	C8	119.7°	118.9°
C6	C5	C4	120.7°	121.5°
C5	C6	C7	120.6°	121.5°
C10	C6	C7	119.0°	119.6°
C8	C5	C4	119.6°	119.6°
C5	C8	H8	109.5°	109.4°
C5	C8	H9	109.5°	109.4°
C5	C4	C2	117.3°	117.3°
C5	C4	H10	121.3°	121.4°
C6	C7	C3	117.7°	117.1°
C6	C7	H11	121.2°	121.5°
C2	C3	C7	121.6°	121.2°
C3	C2	C4	122.1°	121.4°
C3	C2	O2	108.9°	108.7°
C2	C3	O1	109.7°	108.8°
C7	C3	O1	128.7°	130.0°
C3	C7	H11	121.2°	121.4°
C4	C2	O2	129.0°	129.9°
C2	C4	H10	121.3°	121.3°
C2	O2	C1	109.0°	105.6°
C3	O1	C1	108.5°	105.3°
O1	C1	O2	103.6°	103.9°
O1	C1	H12	110.9°	110.5°
O1	C1	H14	110.9°	110.5°
O2	C1	H12	110.9°	111.4°
O2	C1	H14	110.9°	109.8°
H1	C36	H21	109.5°	110.5°
H6	C9	H7	109.5°	109.2°
H8	C8	H9	109.5°	109.4°
H12	C1	H14	109.5°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C36	O3	H1	119.1°	118.7°
O4	C36	O3	H21	119.1°	118.7°
O4	C36	O3	C18	6.0°	25.7°
C36	O4	C17	C18	4.0°	16.4°
C36	O4	C17	C16	176.3°	163.6°
O4	C36	H1	H21	122.6°	122.7°
C36	O3	C18	C13	176.4°	163.7°
C36	O3	C18	C17	3.9°	16.4°
O3	C36	O4	C17	6.1°	25.7°
O3	C36	H1	H21	122.6°	122.7°
O3	C18	C13	C14	0.0°	0.4°
O3	C18	C13	C17	179.7°	179.9°
O3	C18	C17	O4	0.1°	0.0°
O3	C18	C17	C16	179.8°	180.0°
O3	C18	C13	C12	179.9°	179.7°
C18	O3	C36	H1	113.1°	144.4°
C18	O3	C36	H21	125.1°	92.9°
C14	C13	C18	C12	179.9°	179.9°
C14	C13	C18	C17	179.7°	179.6°
C14	C13	C12	C15	179.5°	179.3°
C14	C13	C12	C11	0.2°	0.8°
C13	C14	N	C10	1.1°	1.9°
C13	C14	N	C9	179.8°	176.6°
C13	C14	N	H2	180.0°	180.0°
C13	C18	C17	O4	179.7°	179.9°
C13	C18	C17	C16	0.0°	0.0°
C18	C13	C12	C15	0.6°	0.5°
C18	C13	C12	C11	179.9°	179.3°
C18	C13	C14	N	179.4°	179.8°
C18	C13	C14	H2	0.7°	0.3°
C18	C17	O4	C16	179.7°	180.0°
C18	C17	C16	C15	0.1°	0.0°
C17	C18	C13	C12	0.4°	0.3°
C18	C17	C16	H3	179.9°	179.9°
O4	C17	C16	C15	179.7°	180.0°
C17	O4	C36	H1	113.0°	144.4°
C17	O4	C36	H21	125.2°	92.9°
O4	C17	C16	H3	0.3°	0.1°
C17	C16	C15	C12	0.2°	0.2°
C17	C16	C15	H3	180.0°	180.0°
C17	C16	C15	H4	179.9°	179.9°
C12	C15	C16	H4	180.0°	179.9°
C15	C12	C13	C11	179.3°	179.8°
C15	C12	C11	C10	179.6°	179.9°
C12	C15	C16	H3	179.8°	179.9°
C15	C12	C11	H5	0.4°	0.2°
C16	C15	C12	C13	0.5°	0.5°
C16	C15	C12	C11	179.8°	179.3°
C13	C12	C11	C10	0.3°	0.0°
C12	C13	C14	N	0.5°	0.1°
C12	C13	C14	H2	179.4°	179.9°
C13	C12	C15	H4	179.5°	179.6°
C13	C12	C11	H5	179.7°	180.0°
C10	C11	C12	H5	180.0°	180.0°
C11	C10	N	C6	177.8°	179.5°
C11	C10	N	C9	179.9°	175.7°
C11	C10	N	C14	1.0°	2.8°
C11	C10	C6	C5	164.9°	164.1°
C11	C10	C6	C7	18.8°	16.5°
C12	C11	C10	N	0.2°	1.7°
C12	C11	C10	C6	178.0°	178.8°
C11	C12	C15	H4	0.2°	0.6°
C10	N	C9	C14	179.0°	178.5°
C10	N	C9	C8	30.1°	38.8°
N	C10	C6	C5	17.2°	16.4°
N	C10	C6	C7	159.0°	163.1°
C10	N	C14	H2	178.8°	178.1°
N	C10	C11	H5	179.8°	178.2°
C10	N	C9	H6	90.3°	81.6°
C10	N	C9	H7	150.5°	159.1°
N	C9	C8	H6	120.5°	120.4°
N	C9	C8	H7	120.4°	120.4°
C9	N	C10	C6	2.2°	3.8°
N	C9	C8	C5	44.9°	52.2°
C9	N	C14	H2	0.2°	3.5°
N	C9	H6	H7	118.7°	119.3°
N	C9	C8	H8	164.9°	172.2°
N	C9	C8	H9	75.1°	67.8°
C14	N	C9	C8	148.9°	142.7°
C14	N	C10	C6	178.8°	177.7°
C14	N	C9	H6	90.6°	96.9°
C14	N	C9	H7	28.5°	22.4°
C9	C8	C5	C6	33.2°	35.0°
C9	C8	C5	H8	120.0°	120.1°
C9	C8	C5	H9	120.0°	120.1°
C9	C8	C5	C4	147.5°	145.5°
C8	C9	H6	H7	118.6°	119.1°
C9	C8	H8	H9	120.0°	119.9°
C5	C6	C10	C7	176.2°	179.5°
C6	C5	C8	C4	179.3°	179.5°
C5	C6	C7	C3	2.2°	0.4°
C6	C5	C4	C2	0.9°	0.3°
C6	C5	C8	H8	153.2°	155.1°
C6	C5	C8	H9	86.8°	85.1°
C6	C5	C4	H10	179.2°	179.6°
C5	C6	C7	H11	177.8°	179.6°
C10	C6	C5	C8	2.5°	1.3°
C10	C6	C5	C4	178.2°	179.2°
C10	C6	C7	C3	178.4°	179.0°
C6	C10	C11	H5	1.9°	1.3°
C10	C6	C7	H11	1.6°	0.9°
C8	C5	C6	C7	178.7°	179.2°
C8	C5	C4	C2	179.8°	179.2°
C5	C8	C9	H6	75.6°	68.2°
C5	C8	C9	H7	165.3°	172.6°
C5	C8	H8	H9	120.0°	119.9°
C8	C5	C4	H10	0.2°	0.9°
C4	C5	C6	C7	2.0°	0.3°
C5	C4	C2	C3	0.0°	0.4°
C5	C4	C2	H10	180.0°	179.9°
C5	C4	C2	O2	179.8°	179.6°
C4	C5	C8	H8	27.5°	25.4°
C4	C5	C8	H9	92.5°	94.5°
C6	C7	C3	C2	1.4°	0.5°
C6	C7	C3	H11	180.0°	179.9°
C6	C7	C3	O1	179.4°	179.7°
C2	C3	C7	O1	179.2°	179.2°
C3	C2	C4	O2	179.8°	179.2°
C2	C3	O1	C1	2.9°	17.6°
C3	C2	O2	C1	3.7°	16.5°
C3	C2	C4	H10	180.0°	179.5°
C2	C3	C7	H11	178.6°	179.5°
C7	C3	C2	C4	0.3°	0.5°
C7	C3	C2	O2	179.9°	179.9°
C7	C3	O1	C1	176.4°	163.2°
C4	C2	C3	O1	179.7°	179.8°
C4	C2	O2	C1	176.5°	162.8°
O2	C2	C3	O1	0.5°	0.8°
C2	O2	C1	O1	5.2°	26.5°
O2	C2	C4	H10	0.2°	0.3°
C2	O2	C1	H12	124.3°	92.4°
C2	O2	C1	H14	113.9°	144.8°
C3	O1	C1	O2	4.9°	26.9°
O1	C3	C7	H11	0.7°	0.4°
C3	O1	C1	H12	123.9°	92.6°
C3	O1	C1	H14	114.2°	144.7°
O1	C1	O2	H12	119.1°	118.9°
O1	C1	O2	H14	119.1°	118.2°
O1	C1	H12	H14	122.7°	122.7°
O2	C1	H12	H14	122.7°	122.4°
H3	C16	C15	H4	0.2°	0.1°
H6	C9	C8	H8	44.4°	51.8°
H6	C9	C8	H9	164.4°	171.8°
H7	C9	C8	H8	74.7°	67.4°
H7	C9	C8	H9	45.3°	52.6°

Release date:	2013-01-18
Definition date:	2012-01-17
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	4D9X