KYC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C6	doub	1.32Å	1.34Å	Aromatic
N2	C5	sing	1.32Å	1.34Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C4	C8	sing	1.39Å	1.41Å	Aromatic
C4	N1	sing	1.40Å	1.41Å
C8	C9	sing	1.51Å	1.51Å
CL	C14	sing	1.74Å	1.74Å
N1	C3	sing	1.35Å	1.35Å
O	C3	doub	1.21Å	1.22Å
C3	C2	sing	1.51Å	1.54Å
C14	C15	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.38Å	1.39Å	Aromatic
C2	C10	sing	1.51Å	1.53Å
C2	N	sing	1.47Å	1.49Å
C13	C12	doub	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
N	C	sing	1.47Å	1.46Å
N	C1	sing	1.47Å	1.47Å
C12	C11	sing	1.38Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	N2	C5	117.3°	121.8°
N2	C6	C7	123.5°	120.9°
N2	C6	H3	118.2°	119.5°
N2	C5	C4	123.7°	120.7°
N2	C5	H2	118.2°	119.7°
C6	C7	C8	119.7°	119.2°
C7	C6	H3	118.3°	119.5°
C6	C7	H4	120.2°	120.4°
C5	C4	C8	118.4°	119.0°
C5	C4	N1	121.6°	120.5°
C4	C5	H2	118.1°	119.7°
C7	C8	C4	117.4°	118.3°
C7	C8	C9	120.6°	120.8°
C8	C7	H4	120.2°	120.4°
C8	C4	N1	119.8°	120.5°
C4	C8	C9	122.0°	120.8°
C4	N1	C3	125.0°	120.0°
C4	N1	H1	117.5°	120.0°
C8	C9	H17	109.5°	109.5°
C8	C9	H18	109.5°	109.5°
C8	C9	H19	109.5°	109.5°
CL	C14	C15	119.2°	120.1°
CL	C14	C13	119.2°	120.0°
N1	C3	O	123.2°	120.0°
N1	C3	C2	116.6°	120.0°
C3	N1	H1	117.5°	120.0°
O	C3	C2	120.2°	120.0°
C3	C2	C10	112.4°	109.5°
C3	C2	N	115.8°	109.5°
C3	C2	H9	103.9°	109.5°
C15	C14	C13	121.6°	119.9°
C14	C15	C10	119.6°	120.0°
C14	C15	H6	120.2°	119.9°
C14	C13	C12	118.7°	120.0°
C14	C13	H5	120.7°	120.0°
C15	C10	C2	120.7°	119.9°
C15	C10	C11	118.9°	120.0°
C10	C15	H6	120.2°	120.0°
C10	C2	N	114.7°	109.5°
C2	C10	C11	119.9°	120.0°
C10	C2	H9	104.0°	109.4°
C2	N	C	111.3°	111.0°
C2	N	C1	114.8°	111.0°
N	C2	H9	104.3°	109.4°
C13	C12	C11	120.3°	120.0°
C12	C13	H5	120.7°	120.0°
C13	C12	H7	119.9°	120.0°
C10	C11	C12	120.8°	120.0°
C10	C11	H8	119.6°	120.0°
C	N	C1	109.1°	111.0°
N	C	H14	109.5°	109.4°
N	C	H15	109.5°	109.4°
N	C	H16	109.5°	109.4°
N	C1	H11	109.5°	109.5°
N	C1	H12	109.5°	109.5°
N	C1	H13	109.5°	109.5°
C11	C12	H7	119.8°	120.0°
C12	C11	H8	119.6°	120.0°
H11	C1	H12	109.4°	109.5°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.5°	109.5°
H14	C	H15	109.5°	109.5°
H14	C	H16	109.4°	109.5°
H15	C	H16	109.5°	109.5°
H17	C9	H18	109.5°	109.5°
H17	C9	H19	109.5°	109.4°
H18	C9	H19	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C6	C7	H3	180.0°	179.6°
C6	N2	C5	C4	1.6°	0.0°
N2	C6	C7	C8	0.6°	0.5°
C6	N2	C5	H2	178.4°	180.0°
N2	C6	C7	H4	179.4°	179.5°
C5	N2	C6	C7	0.3°	0.2°
N2	C5	C4	H2	180.0°	180.0°
N2	C5	C4	C8	2.0°	0.0°
N2	C5	C4	N1	172.8°	179.8°
C5	N2	C6	H3	179.7°	179.8°
C6	C7	C8	H4	180.0°	180.0°
C6	C7	C8	C4	0.2°	0.5°
C6	C7	C8	C9	179.2°	179.5°
C5	C4	C8	C7	1.0°	0.3°
C5	C4	C8	N1	174.8°	179.7°
C5	C4	C8	C9	179.6°	179.8°
C5	C4	N1	C3	77.4°	24.8°
C5	C4	N1	H1	102.6°	155.0°
C7	C8	C4	C9	179.4°	180.0°
C7	C8	C4	N1	173.8°	180.0°
C8	C7	C6	H3	179.4°	179.9°
C7	C8	C9	H17	90.3°	90.0°
C7	C8	C9	H18	149.7°	30.0°
C7	C8	C9	H19	29.7°	150.0°
C8	C4	N1	C3	97.3°	155.0°
C8	C4	N1	H1	82.7°	25.3°
C8	C4	C5	H2	178.0°	180.0°
C4	C8	C7	H4	179.9°	179.5°
C4	C8	C9	H17	90.3°	90.0°
C4	C8	C9	H18	29.7°	150.0°
C4	C8	C9	H19	149.7°	30.0°
N1	C4	C8	C9	5.6°	0.0°
C4	N1	C3	H1	180.0°	179.7°
C4	N1	C3	O	8.5°	5.7°
C4	N1	C3	C2	169.8°	174.3°
N1	C4	C5	H2	7.2°	0.3°
C9	C8	C7	H4	0.7°	0.5°
C8	C9	H17	H18	120.0°	120.0°
C8	C9	H17	H19	120.0°	120.0°
C8	C9	H18	H19	120.0°	120.0°
CL	C14	C15	C13	177.7°	179.9°
CL	C14	C15	C10	176.7°	179.9°
CL	C14	C13	C12	175.4°	179.9°
CL	C14	C13	H5	4.6°	0.0°
CL	C14	C15	H6	3.3°	0.1°
N1	C3	O	C2	178.3°	180.0°
N1	C3	C2	C10	149.9°	79.9°
N1	C3	C2	N	15.4°	160.0°
N1	C3	C2	H9	98.4°	40.0°
O	C3	C2	C10	31.7°	100.1°
O	C3	C2	N	166.2°	20.0°
O	C3	N1	H1	171.5°	174.5°
O	C3	C2	H9	80.0°	140.0°
C3	C2	C10	C15	66.8°	74.6°
C3	C2	C10	N	135.1°	120.1°
C3	C2	C10	H9	111.7°	120.0°
C3	C2	N	H9	113.5°	120.0°
C3	C2	C10	C11	105.1°	105.2°
C3	C2	N	C	77.6°	64.8°
C3	C2	N	C1	158.0°	171.3°
C2	C3	N1	H1	10.2°	5.5°
C14	C15	C10	H6	180.0°	179.9°
C14	C15	C10	C2	170.6°	179.8°
C15	C14	C13	C12	2.3°	0.0°
C14	C15	C10	C11	1.4°	0.0°
C15	C14	C13	H5	177.7°	179.9°
C13	C14	C15	C10	1.0°	0.0°
C14	C13	C12	H5	180.0°	179.9°
C14	C13	C12	C11	1.1°	0.1°
C13	C14	C15	H6	179.0°	180.0°
C14	C13	C12	H7	178.9°	180.0°
C15	C10	C2	C11	171.9°	179.8°
C15	C10	C2	N	68.2°	45.5°
C15	C10	C11	C12	2.6°	0.1°
C15	C10	C11	H8	177.5°	180.0°
C15	C10	C2	H9	178.5°	165.4°
C10	C2	N	H9	113.0°	119.9°
C10	C2	N	C	149.0°	175.1°
C10	C2	N	C1	24.5°	51.2°
C2	C10	C11	C12	169.5°	179.7°
C2	C10	C15	H6	9.4°	0.3°
C2	C10	C11	H8	10.4°	0.3°
N	C2	C10	C11	119.8°	134.8°
C2	N	C	C1	127.7°	124.0°
C2	N	C1	H11	180.0°	64.9°
C2	N	C1	H12	60.0°	175.0°
C2	N	C1	H13	60.0°	55.1°
C2	N	C	H14	180.0°	60.0°
C2	N	C	H15	60.0°	180.0°
C2	N	C	H16	60.0°	60.0°
C13	C12	C11	C10	1.3°	0.1°
C13	C12	C11	H7	180.0°	179.9°
C13	C12	C11	H8	178.8°	179.9°
C10	C11	C12	H8	180.0°	180.0°
C11	C10	C15	H6	178.6°	179.9°
C10	C11	C12	H7	178.7°	180.0°
C11	C10	C2	H9	6.6°	14.8°
C	N	C2	H9	35.9°	55.2°
C	N	C1	H11	54.3°	59.0°
C	N	C1	H12	174.3°	61.0°
C	N	C1	H13	65.7°	179.0°
N	C	H14	H15	120.0°	119.9°
N	C	H14	H16	120.0°	120.0°
N	C	H15	H16	120.0°	119.9°
C1	N	C2	H9	88.6°	68.7°
N	C1	H11	H12	120.0°	120.0°
N	C1	H11	H13	120.0°	120.0°
N	C1	H12	H13	120.0°	120.0°
C1	N	C	H14	52.4°	176.0°
C1	N	C	H15	67.7°	56.0°
C1	N	C	H16	172.3°	64.0°
C11	C12	C13	H5	178.8°	180.0°
H3	C6	C7	H4	0.5°	0.1°
H5	C13	C12	H7	1.1°	0.1°
H7	C12	C11	H8	1.2°	0.0°
H11	C1	H12	H13	120.0°	120.0°
H14	C	H15	H16	119.9°	120.1°
H17	C9	H18	H19	120.0°	119.9°

Release date:	2023-11-08
Definition date:	2023-08-14
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GBP